Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2576. 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 14-Dec-2010 ********************************************* %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; ------------------- Dichloroacetic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.67931 0.16852 -1.69316 C 0.54637 0.15738 0.09841 H 1.55378 0.09112 0.50014 C -0.23444 -1.0677 0.57632 O 0.26861 -1.91179 1.27784 O -1.49907 -1.0842 0.1343 H -1.91162 -1.89484 0.48768 Cl -0.18931 1.66875 0.73238 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 17 0 0.679309 0.168520 -1.693162 2 6 0 0.546370 0.157382 0.098409 3 1 0 1.553779 0.091121 0.500139 4 6 0 -0.234442 -1.067700 0.576322 5 8 0 0.268609 -1.911793 1.277837 6 8 0 -1.499066 -1.084196 0.134303 7 1 0 -1.911615 -1.894835 0.487680 8 17 0 -0.189314 1.668747 0.732379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.796531 0.000000 3 H 2.362469 1.086577 0.000000 4 C 2.741120 1.529344 2.132230 0.000000 5 O 3.650098 2.397850 2.503626 1.207343 0.000000 6 O 3.107128 2.393035 3.291667 1.339749 2.262137 7 H 3.965652 3.225650 3.994138 1.872143 2.319055 8 Cl 2.981349 1.796489 2.362458 2.741265 3.650683 6 7 8 6 O 0.000000 7 H 0.975811 0.000000 8 Cl 3.106742 3.965516 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 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 17 0 1.063766 1.490915 0.047241 2 6 0 0.240369 0.000093 -0.524591 3 1 0 0.281666 0.000325 -1.610384 4 6 0 -1.231055 -0.000236 -0.107692 5 8 0 -2.124741 0.000250 -0.919481 6 8 0 -1.395578 -0.001066 1.221916 7 1 0 -2.357170 -0.001143 1.387896 8 17 0 1.064597 -1.490433 0.046683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5158852 2.0011483 1.3941959 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom Cl1 Shell 1 S 6 bf 1 - 1 2.010226667368 2.817421958131 0.089272075941 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl1 Shell 2 SP 6 bf 2 - 5 2.010226667368 2.817421958131 0.089272075941 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl1 Shell 3 SP 3 bf 6 - 9 2.010226667368 2.817421958131 0.089272075941 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl1 Shell 4 SP 1 bf 10 - 13 2.010226667368 2.817421958131 0.089272075941 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl1 Shell 5 D 1 bf 14 - 19 2.010226667368 2.817421958131 0.089272075941 0.7500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 0.454232406357 0.000176236102 -0.991334035731 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 7 SP 3 bf 21 - 24 0.454232406357 0.000176236102 -0.991334035731 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 8 SP 1 bf 25 - 28 0.454232406357 0.000176236102 -0.991334035731 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 0.454232406357 0.000176236102 -0.991334035731 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 35 - 35 0.532271707285 0.000613815876 -3.043184211948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 11 S 1 bf 36 - 36 0.532271707285 0.000613815876 -3.043184211948 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 12 S 6 bf 37 - 37 -2.326356061286 -0.000446576683 -0.203508461407 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 13 SP 3 bf 38 - 41 -2.326356061286 -0.000446576683 -0.203508461407 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 14 SP 1 bf 42 - 45 -2.326356061286 -0.000446576683 -0.203508461407 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 15 D 1 bf 46 - 51 -2.326356061286 -0.000446576683 -0.203508461407 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 16 S 6 bf 52 - 52 -4.015178859867 0.000472847156 -1.737567844325 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 17 SP 3 bf 53 - 56 -4.015178859867 0.000472847156 -1.737567844325 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 18 SP 1 bf 57 - 60 -4.015178859867 0.000472847156 -1.737567844325 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 19 D 1 bf 61 - 66 -4.015178859867 0.000472847156 -1.737567844325 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 20 S 6 bf 67 - 67 -2.637260421831 -0.002014994099 2.309087372878 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 21 SP 3 bf 68 - 71 -2.637260421831 -0.002014994099 2.309087372878 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 22 SP 1 bf 72 - 75 -2.637260421831 -0.002014994099 2.309087372878 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 23 D 1 bf 76 - 81 -2.637260421831 -0.002014994099 2.309087372878 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -4.454404961051 -0.002159525986 2.622743150905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -4.454404961051 -0.002159525986 2.622743150905 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 26 S 6 bf 84 - 84 2.011796240687 -2.816509903475 0.088218501438 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl8 Shell 27 SP 6 bf 85 - 88 2.011796240687 -2.816509903475 0.088218501438 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl8 Shell 28 SP 3 bf 89 - 92 2.011796240687 -2.816509903475 0.088218501438 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl8 Shell 29 SP 1 bf 93 - 96 2.011796240687 -2.816509903475 0.088218501438 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 30 D 1 bf 97 - 102 2.011796240687 -2.816509903475 0.088218501438 0.7500000000D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.6758975402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1148.25158991 A.U. after 15 cycles Convg = 0.4375D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 21 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. Isotropic polarizability for W= 0.000000 45.58 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56849-101.56849 -19.22811 -19.17485 -10.36031 Alpha occ. eigenvalues -- -10.33363 -9.48511 -9.48510 -7.24966 -7.24964 Alpha occ. eigenvalues -- -7.23907 -7.23907 -7.23856 -7.23856 -1.14064 Alpha occ. eigenvalues -- -1.05168 -0.92000 -0.84039 -0.72959 -0.64053 Alpha occ. eigenvalues -- -0.52346 -0.51383 -0.49537 -0.48010 -0.43980 Alpha occ. eigenvalues -- -0.43004 -0.35465 -0.35137 -0.33414 -0.32783 Alpha occ. eigenvalues -- -0.32150 -0.30053 Alpha virt. eigenvalues -- -0.04963 -0.02598 0.04888 0.05936 0.10202 Alpha virt. eigenvalues -- 0.16361 0.26083 0.29984 0.32727 0.37060 Alpha virt. eigenvalues -- 0.40962 0.41500 0.42011 0.44515 0.46311 Alpha virt. eigenvalues -- 0.50674 0.52069 0.55208 0.56978 0.59211 Alpha virt. eigenvalues -- 0.62088 0.63466 0.75231 0.76740 0.79514 Alpha virt. eigenvalues -- 0.80298 0.82630 0.84904 0.86057 0.86486 Alpha virt. eigenvalues -- 0.90083 0.90253 0.93658 0.96039 1.00096 Alpha virt. eigenvalues -- 1.01373 1.02955 1.06270 1.10789 1.12736 Alpha virt. eigenvalues -- 1.25280 1.35661 1.37867 1.39693 1.54882 Alpha virt. eigenvalues -- 1.61339 1.69573 1.69736 1.76815 1.77166 Alpha virt. eigenvalues -- 1.80395 1.89021 1.92895 2.00441 2.08622 Alpha virt. eigenvalues -- 2.16072 2.29098 2.38655 2.44631 2.62494 Alpha virt. eigenvalues -- 2.69324 2.78528 2.91991 3.03955 3.78990 Alpha virt. eigenvalues -- 3.97506 4.13319 4.25741 4.27045 4.40750 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56849-101.56849 -19.22811 -19.17485 -10.36031 1 1 Cl 1S -0.28631 0.95396 0.00000 0.00000 0.00000 2 2S -0.00436 0.01453 0.00001 0.00001 -0.00007 3 2PX 0.00001 -0.00003 0.00002 0.00000 -0.00003 4 2PY 0.00001 -0.00004 0.00000 0.00001 -0.00001 5 2PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 6 3S 0.00609 -0.02013 0.00000 0.00001 -0.00016 7 3PX 0.00000 0.00003 -0.00008 0.00000 0.00019 8 3PY 0.00000 0.00005 -0.00002 -0.00005 0.00009 9 3PZ 0.00000 0.00001 0.00007 0.00002 0.00002 10 4S -0.00057 0.00148 -0.00017 0.00007 0.00077 11 4PX 0.00002 0.00000 0.00006 0.00003 -0.00045 12 4PY 0.00008 -0.00001 0.00014 -0.00007 -0.00032 13 4PZ 0.00000 0.00000 -0.00007 -0.00002 -0.00010 14 5XX -0.00217 0.00723 0.00007 -0.00002 -0.00007 15 5YY -0.00220 0.00723 0.00000 0.00006 -0.00015 16 5ZZ -0.00217 0.00724 0.00004 0.00000 -0.00018 17 5XY 0.00000 -0.00001 0.00001 -0.00001 0.00003 18 5XZ 0.00000 0.00000 0.00000 0.00002 -0.00004 19 5YZ 0.00000 0.00000 -0.00001 -0.00001 0.00004 20 2 C 1S -0.00001 -0.00002 0.00002 0.00001 0.00388 21 2S 0.00001 0.00002 0.00013 0.00008 0.00007 22 2PX 0.00002 0.00004 -0.00005 0.00003 0.00016 23 2PY -0.00008 0.00004 0.00000 0.00000 0.00000 24 2PZ 0.00001 0.00002 0.00006 0.00005 -0.00005 25 3S 0.00018 0.00033 0.00000 -0.00064 0.00414 26 3PX -0.00003 -0.00006 0.00042 0.00008 -0.00251 27 3PY 0.00004 -0.00002 0.00000 0.00000 0.00000 28 3PZ -0.00001 -0.00002 0.00025 -0.00103 0.00083 29 4XX -0.00001 -0.00003 -0.00005 0.00000 -0.00045 30 4YY -0.00003 -0.00006 0.00006 0.00001 -0.00020 31 4ZZ -0.00002 -0.00004 -0.00002 0.00000 -0.00017 32 4XY 0.00002 -0.00001 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00004 0.00004 34 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00002 -0.00004 0.00005 0.00000 -0.00009 36 2S -0.00005 -0.00010 -0.00012 -0.00047 0.00013 37 4 C 1S 0.00000 0.00000 0.00001 -0.00001 0.99293 38 2S 0.00001 0.00002 0.00040 0.00043 0.04837 39 2PX -0.00001 -0.00002 -0.00003 0.00007 -0.00045 40 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00001 0.00002 0.00031 0.00008 0.00043 42 3S -0.00009 -0.00016 -0.00129 -0.00310 -0.00756 43 3PX 0.00003 0.00005 -0.00037 0.00313 -0.00532 44 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 45 3PZ 0.00012 0.00022 -0.00256 0.00283 -0.00028 46 4XX -0.00002 -0.00004 0.00003 -0.00056 -0.00871 47 4YY -0.00001 -0.00002 -0.00003 -0.00005 -0.00953 48 4ZZ -0.00001 -0.00001 0.00002 -0.00047 -0.00828 49 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00006 -0.00054 0.00045 51 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 52 5 O 1S 0.00000 -0.00001 -0.00005 0.99271 -0.00012 53 2S -0.00002 -0.00004 0.00026 0.02552 0.00056 54 2PX 0.00000 0.00000 0.00005 0.00089 -0.00005 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 -0.00005 0.00085 0.00007 57 3S 0.00014 0.00026 -0.00153 0.01514 -0.00402 58 3PX 0.00004 0.00007 -0.00055 0.00146 -0.00106 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00002 0.00003 0.00000 0.00131 -0.00202 61 4XX -0.00001 -0.00002 0.00010 -0.00791 0.00022 62 4YY -0.00001 -0.00002 0.00016 -0.00828 0.00047 63 4ZZ -0.00001 -0.00002 0.00007 -0.00798 0.00002 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00001 -0.00005 0.00036 -0.00026 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00001 0.00001 0.99271 0.00012 -0.00005 68 2S 0.00003 0.00005 0.02584 0.00014 0.00025 69 2PX 0.00001 0.00002 -0.00079 0.00008 -0.00012 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 -0.00001 -0.00063 -0.00002 0.00010 72 3S -0.00013 -0.00025 0.01292 -0.00090 -0.00061 73 3PX -0.00005 -0.00009 0.00040 -0.00059 0.00096 74 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00003 0.00006 -0.00085 0.00013 0.00127 76 4XX 0.00002 0.00003 -0.00819 0.00009 0.00011 77 4YY 0.00002 0.00004 -0.00815 0.00006 0.00038 78 4ZZ 0.00002 0.00004 -0.00812 0.00008 -0.00069 79 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 80 4XZ 0.00001 0.00001 -0.00004 -0.00005 0.00001 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S -0.00001 -0.00001 0.00043 -0.00006 0.00028 83 2S -0.00001 -0.00002 -0.00102 -0.00005 0.00007 84 8 Cl 1S 0.95396 0.28631 0.00000 0.00000 0.00000 85 2S 0.01453 0.00436 0.00001 0.00001 -0.00007 86 2PX -0.00002 -0.00001 0.00002 0.00000 -0.00003 87 2PY 0.00004 0.00002 0.00000 -0.00001 0.00001 88 2PZ -0.00002 -0.00001 -0.00001 0.00000 0.00000 89 3S -0.02015 -0.00601 0.00000 0.00001 -0.00016 90 3PX 0.00002 0.00002 -0.00008 0.00000 0.00019 91 3PY -0.00004 -0.00003 0.00002 0.00005 -0.00009 92 3PZ 0.00001 0.00001 0.00007 0.00002 0.00002 93 4S 0.00155 0.00034 -0.00017 0.00007 0.00077 94 4PX -0.00001 0.00001 0.00006 0.00003 -0.00045 95 4PY 0.00005 -0.00006 -0.00014 0.00007 0.00032 96 4PZ 0.00000 0.00000 -0.00007 -0.00002 -0.00010 97 5XX 0.00723 0.00217 0.00007 -0.00002 -0.00007 98 5YY 0.00724 0.00215 0.00000 0.00006 -0.00015 99 5ZZ 0.00724 0.00218 0.00004 0.00000 -0.00018 100 5XY 0.00001 0.00001 -0.00001 0.00001 -0.00003 101 5XZ 0.00000 0.00000 0.00000 0.00002 -0.00004 102 5YZ 0.00000 0.00000 0.00001 0.00001 -0.00004 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.33363 -9.48511 -9.48510 -7.24966 -7.24964 1 1 Cl 1S -0.00001 0.18575 -0.21570 0.00117 -0.00126 2 2S -0.00002 -0.66714 0.77453 -0.00434 0.00451 3 2PX 0.00001 0.00179 -0.00204 -0.31153 0.33418 4 2PY 0.00002 0.00297 -0.00348 -0.56337 0.60330 5 2PZ 0.00000 0.00126 -0.00143 -0.20563 0.22058 6 3S 0.00011 -0.04864 0.05603 -0.00007 -0.00024 7 3PX -0.00016 0.00034 -0.00062 -0.00973 0.01032 8 3PY -0.00024 0.00084 -0.00076 -0.01744 0.01855 9 3PZ -0.00007 0.00014 -0.00032 -0.00631 0.00667 10 4S 0.00272 0.01003 -0.00921 0.00149 0.00050 11 4PX -0.00085 -0.00068 0.00063 0.00254 -0.00268 12 4PY -0.00141 -0.00195 0.00042 0.00359 -0.00569 13 4PZ -0.00043 -0.00023 0.00047 0.00180 -0.00141 14 5XX -0.00011 0.01057 -0.01256 0.00001 -0.00035 15 5YY -0.00011 0.01054 -0.01213 0.00092 -0.00061 16 5ZZ -0.00014 0.01058 -0.01267 -0.00014 -0.00024 17 5XY 0.00005 -0.00018 0.00029 0.00057 -0.00056 18 5XZ 0.00000 -0.00005 0.00012 0.00017 -0.00026 19 5YZ -0.00004 -0.00014 0.00012 0.00028 -0.00040 20 2 C 1S 0.99317 0.00000 0.00004 0.00031 -0.00001 21 2S 0.04957 0.00010 0.00129 0.00343 -0.00012 22 2PX 0.00041 -0.00001 -0.00020 -0.00035 0.00001 23 2PY 0.00000 0.00055 -0.00004 0.00003 0.00076 24 2PZ 0.00059 -0.00001 -0.00010 -0.00011 0.00000 25 3S -0.01898 -0.00025 -0.00339 -0.00856 0.00030 26 3PX 0.00111 0.00014 0.00188 0.00087 -0.00003 27 3PY 0.00000 -0.00111 0.00008 0.00009 0.00246 28 3PZ -0.00093 -0.00006 -0.00084 -0.00252 0.00009 29 4XX -0.00883 -0.00002 -0.00030 -0.00027 0.00001 30 4YY -0.00885 -0.00006 -0.00074 -0.00173 0.00006 31 4ZZ -0.00862 0.00001 0.00013 0.00042 -0.00001 32 4XY 0.00000 0.00047 -0.00004 0.00005 0.00143 33 4XZ -0.00006 -0.00001 -0.00015 -0.00049 0.00002 34 4YZ 0.00000 0.00042 -0.00003 0.00004 0.00118 35 3 H 1S 0.00012 -0.00001 -0.00015 0.00006 0.00000 36 2S 0.00248 0.00008 0.00110 0.00118 -0.00004 37 4 C 1S -0.00412 -0.00001 -0.00015 -0.00017 0.00001 38 2S -0.00050 -0.00006 -0.00080 -0.00093 0.00003 39 2PX -0.00004 -0.00001 -0.00013 0.00002 0.00000 40 2PY 0.00000 0.00019 -0.00001 0.00000 0.00004 41 2PZ -0.00003 -0.00001 -0.00012 -0.00017 0.00001 42 3S 0.00391 0.00037 0.00503 0.00489 -0.00017 43 3PX 0.00329 0.00018 0.00246 0.00407 -0.00014 44 3PY 0.00000 -0.00108 0.00008 -0.00006 -0.00178 45 3PZ -0.00190 -0.00003 -0.00042 -0.00052 0.00002 46 4XX -0.00037 0.00000 -0.00002 0.00007 0.00000 47 4YY -0.00010 -0.00002 -0.00029 -0.00018 0.00001 48 4ZZ -0.00024 -0.00001 -0.00017 -0.00022 0.00001 49 4XY 0.00000 -0.00011 0.00001 -0.00001 -0.00029 50 4XZ 0.00006 0.00000 -0.00006 0.00001 0.00000 51 4YZ 0.00000 0.00002 0.00000 0.00000 0.00004 52 5 O 1S -0.00003 0.00000 0.00004 -0.00001 0.00000 53 2S -0.00016 0.00001 0.00019 -0.00003 0.00000 54 2PX 0.00002 0.00001 0.00008 0.00008 0.00000 55 2PY 0.00000 -0.00007 0.00001 0.00000 -0.00005 56 2PZ -0.00004 0.00000 -0.00002 -0.00007 0.00000 57 3S 0.00047 -0.00006 -0.00089 0.00045 -0.00001 58 3PX -0.00026 -0.00005 -0.00067 -0.00065 0.00002 59 3PY 0.00000 0.00042 -0.00003 0.00002 0.00045 60 3PZ 0.00063 0.00001 0.00006 0.00058 -0.00002 61 4XX -0.00008 0.00000 0.00003 -0.00015 0.00001 62 4YY -0.00019 0.00001 0.00011 -0.00003 0.00000 63 4ZZ 0.00006 0.00001 0.00018 0.00009 0.00000 64 4XY 0.00000 0.00006 0.00000 0.00000 0.00002 65 4XZ 0.00006 0.00000 -0.00002 0.00001 0.00000 66 4YZ 0.00000 0.00005 0.00000 0.00000 0.00007 67 6 O 1S -0.00008 0.00000 -0.00006 -0.00009 0.00000 68 2S -0.00043 -0.00001 -0.00015 -0.00036 0.00001 69 2PX -0.00009 -0.00001 -0.00018 -0.00020 0.00001 70 2PY 0.00000 0.00010 -0.00001 0.00000 0.00001 71 2PZ 0.00011 0.00000 0.00004 0.00012 0.00000 72 3S 0.00177 0.00001 0.00012 0.00094 -0.00003 73 3PX 0.00023 0.00003 0.00043 0.00049 -0.00002 74 3PY 0.00000 -0.00014 0.00001 0.00001 0.00017 75 3PZ -0.00091 0.00000 0.00002 -0.00056 0.00002 76 4XX -0.00018 -0.00002 -0.00022 -0.00026 0.00001 77 4YY -0.00037 -0.00002 -0.00026 -0.00043 0.00001 78 4ZZ -0.00006 -0.00001 -0.00016 -0.00015 0.00001 79 4XY 0.00000 -0.00013 0.00001 0.00000 -0.00013 80 4XZ -0.00004 0.00000 0.00003 0.00002 0.00000 81 4YZ 0.00000 -0.00003 0.00000 0.00000 -0.00006 82 7 H 1S 0.00001 0.00001 0.00019 0.00017 -0.00001 83 2S 0.00046 0.00002 0.00027 0.00051 -0.00002 84 8 Cl 1S -0.00001 -0.21569 -0.18576 0.00126 0.00118 85 2S -0.00002 0.77465 0.66700 -0.00464 -0.00420 86 2PX 0.00001 -0.00207 -0.00175 -0.33413 -0.31227 87 2PY -0.00002 0.00346 0.00300 0.60345 0.56300 88 2PZ 0.00000 -0.00146 -0.00123 -0.22010 -0.20570 89 3S 0.00011 0.05641 0.04819 -0.00006 0.00025 90 3PX -0.00016 -0.00043 -0.00056 -0.01043 -0.00963 91 3PY 0.00024 0.00094 0.00062 0.01867 0.01731 92 3PZ -0.00007 -0.00019 -0.00029 -0.00674 -0.00621 93 4S 0.00272 -0.01129 -0.00762 0.00145 -0.00060 94 4PX -0.00085 0.00077 0.00052 0.00272 0.00250 95 4PY 0.00141 -0.00199 -0.00012 -0.00397 -0.00543 96 4PZ -0.00043 0.00030 0.00043 0.00189 0.00128 97 5XX -0.00011 -0.01232 -0.01086 0.00003 0.00035 98 5YY -0.00011 -0.01222 -0.01043 0.00096 0.00054 99 5ZZ -0.00014 -0.01234 -0.01096 -0.00013 0.00025 100 5XY -0.00005 -0.00022 -0.00026 -0.00061 -0.00052 101 5XZ 0.00000 0.00007 0.00011 0.00019 0.00024 102 5YZ 0.00004 -0.00015 -0.00010 -0.00030 -0.00038 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.23907 -7.23907 -7.23856 -7.23856 -1.14064 1 1 Cl 1S 0.00002 -0.00006 0.00002 -0.00003 0.00188 2 2S -0.00019 0.00017 -0.00011 0.00010 -0.00848 3 2PX -0.31399 0.72137 0.22298 -0.32332 0.00240 4 2PY 0.21274 -0.49206 0.06682 -0.09049 0.00257 5 2PZ -0.10542 0.25448 -0.52061 0.73780 0.00042 6 3S -0.00034 -0.00016 -0.00009 -0.00003 0.01546 7 3PX -0.00915 0.02065 0.00647 -0.00926 -0.00527 8 3PY 0.00618 -0.01406 0.00199 -0.00267 -0.00574 9 3PZ -0.00302 0.00729 -0.01489 0.02097 -0.00089 10 4S 0.00206 0.00090 0.00025 0.00047 0.00296 11 4PX 0.00273 -0.00568 -0.00192 0.00248 -0.00025 12 4PY -0.00316 0.00325 -0.00077 0.00040 0.00081 13 4PZ 0.00064 -0.00205 0.00443 -0.00562 0.00018 14 5XX -0.00019 -0.00038 -0.00018 0.00009 0.00050 15 5YY -0.00003 0.00038 -0.00005 0.00015 0.00088 16 5ZZ -0.00024 -0.00019 0.00003 -0.00019 -0.00063 17 5XY 0.00003 -0.00018 -0.00007 0.00016 0.00172 18 5XZ 0.00009 -0.00019 0.00005 -0.00012 0.00022 19 5YZ 0.00003 -0.00001 0.00008 -0.00029 0.00051 20 2 C 1S -0.00001 -0.00003 0.00000 0.00001 -0.01952 21 2S -0.00008 -0.00020 0.00000 -0.00001 0.03669 22 2PX 0.00002 0.00006 0.00001 0.00006 -0.02523 23 2PY 0.00005 -0.00002 -0.00019 0.00003 -0.00001 24 2PZ 0.00005 0.00012 0.00005 0.00030 0.01039 25 3S 0.00068 0.00171 0.00018 0.00104 0.01219 26 3PX -0.00104 -0.00263 -0.00013 -0.00076 0.00274 27 3PY -0.00120 0.00048 0.00065 -0.00011 0.00000 28 3PZ -0.00059 -0.00148 -0.00030 -0.00175 0.00225 29 4XX -0.00001 -0.00003 0.00003 0.00015 0.00633 30 4YY 0.00005 0.00013 0.00002 0.00009 -0.00067 31 4ZZ -0.00004 -0.00011 -0.00001 -0.00005 -0.00009 32 4XY 0.00015 -0.00006 -0.00022 0.00004 0.00000 33 4XZ -0.00007 -0.00018 -0.00001 -0.00005 -0.00310 34 4YZ -0.00011 0.00004 0.00029 -0.00005 0.00000 35 3 H 1S -0.00006 -0.00014 -0.00001 -0.00005 0.00709 36 2S -0.00046 -0.00116 -0.00042 -0.00241 -0.00178 37 4 C 1S 0.00004 0.00010 -0.00001 -0.00003 -0.12082 38 2S 0.00022 0.00055 -0.00004 -0.00022 0.23627 39 2PX 0.00006 0.00014 0.00002 0.00009 -0.08064 40 2PY -0.00015 0.00006 0.00001 0.00000 -0.00003 41 2PZ 0.00004 0.00011 -0.00003 -0.00018 0.04136 42 3S -0.00240 -0.00607 -0.00007 -0.00039 0.05446 43 3PX 0.00008 0.00020 -0.00008 -0.00044 0.02595 44 3PY 0.00147 -0.00058 -0.00054 0.00009 0.00001 45 3PZ 0.00160 0.00405 0.00015 0.00087 -0.01000 46 4XX -0.00003 -0.00008 0.00002 0.00009 -0.00730 47 4YY 0.00008 0.00021 0.00000 0.00002 -0.02126 48 4ZZ 0.00005 0.00013 -0.00002 -0.00013 0.01453 49 4XY 0.00015 -0.00006 -0.00018 0.00003 0.00000 50 4XZ -0.00004 -0.00010 0.00000 -0.00002 0.00655 51 4YZ -0.00007 0.00003 0.00004 -0.00001 -0.00003 52 5 O 1S -0.00008 -0.00021 0.00000 -0.00001 -0.10088 53 2S -0.00038 -0.00096 -0.00001 -0.00005 0.21836 54 2PX -0.00003 -0.00008 0.00000 -0.00002 0.06665 55 2PY 0.00004 -0.00002 -0.00004 0.00001 -0.00004 56 2PZ -0.00001 -0.00002 0.00001 0.00004 0.07320 57 3S 0.00241 0.00610 0.00007 0.00039 0.19722 58 3PX 0.00069 0.00174 0.00005 0.00028 0.01931 59 3PY -0.00041 0.00016 0.00020 -0.00004 -0.00002 60 3PZ 0.00033 0.00084 -0.00003 -0.00020 0.03319 61 4XX -0.00018 -0.00044 0.00001 0.00004 -0.00028 62 4YY -0.00024 -0.00060 -0.00001 -0.00004 -0.00417 63 4ZZ -0.00024 -0.00061 -0.00002 -0.00011 0.00332 64 4XY -0.00005 0.00002 0.00001 0.00000 -0.00001 65 4XZ 0.00006 0.00014 0.00000 0.00000 0.00867 66 4YZ -0.00007 0.00003 0.00001 0.00000 -0.00001 67 6 O 1S 0.00004 0.00009 -0.00002 -0.00014 -0.16123 68 2S 0.00014 0.00036 -0.00008 -0.00046 0.35795 69 2PX 0.00003 0.00007 -0.00006 -0.00032 -0.05654 70 2PY 0.00001 0.00000 0.00017 -0.00003 0.00006 71 2PZ -0.00002 -0.00005 0.00001 0.00005 -0.09448 72 3S -0.00080 -0.00203 0.00027 0.00151 0.33646 73 3PX -0.00017 -0.00044 0.00024 0.00140 -0.03224 74 3PY -0.00022 0.00009 -0.00050 0.00009 0.00003 75 3PZ 0.00017 0.00042 -0.00006 -0.00034 -0.04786 76 4XX 0.00011 0.00029 -0.00009 -0.00051 0.01031 77 4YY 0.00010 0.00026 -0.00009 -0.00050 -0.00829 78 4ZZ 0.00009 0.00023 -0.00007 -0.00037 0.01055 79 4XY 0.00004 -0.00002 -0.00017 0.00003 0.00000 80 4XZ 0.00002 0.00005 -0.00002 -0.00012 -0.00101 81 4YZ 0.00006 -0.00002 0.00002 0.00000 -0.00001 82 7 H 1S -0.00002 -0.00005 0.00006 0.00035 0.09110 83 2S -0.00004 -0.00010 0.00002 0.00014 -0.00322 84 8 Cl 1S -0.00005 -0.00003 -0.00003 -0.00002 0.00188 85 2S 0.00026 0.00000 0.00013 0.00006 -0.00848 86 2PX 0.72228 0.31082 -0.31935 -0.22913 0.00240 87 2PY 0.49224 0.21327 0.09286 0.06219 -0.00257 88 2PZ 0.25147 0.11358 0.73921 0.51853 0.00042 89 3S 0.00014 -0.00035 0.00007 -0.00006 0.01546 90 3PX 0.02079 0.00879 -0.00923 -0.00654 -0.00528 91 3PY 0.01414 0.00603 0.00276 0.00183 0.00574 92 3PZ 0.00720 0.00325 0.02109 0.01471 -0.00089 93 4S -0.00088 0.00207 -0.00008 0.00052 0.00296 94 4PX -0.00588 -0.00227 0.00264 0.00169 -0.00025 95 4PY -0.00453 -0.00021 -0.00085 -0.00011 -0.00082 96 4PZ -0.00187 -0.00106 -0.00607 -0.00379 0.00018 97 5XX -0.00012 -0.00041 0.00020 0.00002 0.00050 98 5YY 0.00028 0.00026 0.00010 0.00013 0.00088 99 5ZZ 0.00005 -0.00030 -0.00009 -0.00017 -0.00063 100 5XY 0.00014 0.00011 -0.00012 -0.00013 -0.00172 101 5XZ -0.00019 -0.00008 -0.00009 -0.00009 0.00022 102 5YZ 0.00003 -0.00001 0.00018 0.00025 -0.00050 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.05168 -0.92000 -0.84039 -0.72959 -0.64053 1 1 Cl 1S 0.00025 0.04455 0.05875 0.03354 -0.01707 2 2S -0.00069 -0.19997 -0.26407 -0.15121 0.07705 3 2PX 0.00020 0.01817 0.01420 -0.01926 0.01073 4 2PY 0.00035 0.03499 0.01680 -0.01475 0.02889 5 2PZ 0.00069 0.01204 0.00961 -0.00610 0.02518 6 3S 0.00291 0.39557 0.53324 0.31310 -0.16308 7 3PX -0.00087 -0.04229 -0.03438 0.04537 -0.02494 8 3PY -0.00134 -0.08121 -0.04150 0.03382 -0.06898 9 3PZ -0.00135 -0.02787 -0.02344 0.01354 -0.06083 10 4S -0.00101 0.11634 0.19834 0.15269 -0.09732 11 4PX 0.00312 0.00011 -0.00265 0.00488 -0.00286 12 4PY -0.00064 0.00288 -0.00237 0.00087 -0.01060 13 4PZ -0.00074 -0.00119 -0.00075 0.00119 -0.01179 14 5XX -0.00006 -0.00472 -0.00451 -0.00807 -0.00208 15 5YY 0.00122 0.01312 0.00321 -0.00322 0.00801 16 5ZZ 0.00040 -0.00942 -0.00889 -0.00265 0.00343 17 5XY -0.00007 0.01532 0.01207 -0.00711 0.00464 18 5XZ 0.00055 0.00583 0.00507 -0.00200 0.00583 19 5YZ 0.00041 0.01036 0.00811 -0.00146 0.01065 20 2 C 1S -0.00836 -0.12847 0.00000 0.10364 -0.09524 21 2S 0.01523 0.24639 0.00001 -0.21610 0.19604 22 2PX -0.01290 0.03763 -0.00005 0.16237 0.03800 23 2PY 0.00001 0.00000 0.14680 0.00003 0.00005 24 2PZ -0.00972 0.03348 0.00003 0.01559 -0.15597 25 3S 0.00783 0.24955 0.00001 -0.20914 0.25119 26 3PX -0.00645 0.01453 -0.00001 0.04063 0.00742 27 3PY 0.00001 0.00000 0.05112 0.00001 0.00002 28 3PZ -0.01941 0.01686 0.00001 0.00961 -0.05800 29 4XX 0.00440 -0.00352 -0.00001 -0.00351 -0.00809 30 4YY -0.00075 0.00747 0.00000 0.01125 -0.00368 31 4ZZ -0.00162 -0.00347 0.00000 -0.00208 0.00640 32 4XY 0.00000 -0.00001 0.01311 -0.00001 0.00000 33 4XZ 0.00230 0.00344 0.00000 0.00867 0.00356 34 4YZ 0.00000 0.00000 0.01042 0.00000 0.00000 35 3 H 1S 0.00599 0.05988 0.00000 -0.07767 0.14578 36 2S -0.00489 -0.00392 0.00000 -0.01260 0.05137 37 4 C 1S -0.05387 -0.01896 0.00000 0.09454 0.06731 38 2S 0.10752 0.03974 0.00000 -0.20772 -0.14996 39 2PX -0.11501 0.09246 0.00001 -0.20522 0.02350 40 2PY 0.00013 0.00001 0.02057 0.00002 0.00012 41 2PZ -0.21469 -0.00441 0.00001 -0.03162 -0.19885 42 3S 0.02807 0.01513 0.00002 -0.13451 -0.12362 43 3PX 0.02307 -0.00144 0.00000 -0.05033 -0.01992 44 3PY -0.00002 0.00000 0.00119 0.00000 0.00002 45 3PZ 0.02796 -0.00027 0.00000 -0.00898 -0.03459 46 4XX 0.01113 0.00641 0.00000 0.00120 0.01540 47 4YY -0.00955 -0.00024 0.00000 0.00855 0.00891 48 4ZZ -0.01634 -0.00453 0.00000 0.00318 -0.00758 49 4XY -0.00002 0.00000 0.00270 0.00000 0.00001 50 4XZ 0.02624 -0.00399 0.00000 0.00646 -0.00948 51 4YZ 0.00001 0.00000 0.00028 0.00000 0.00001 52 5 O 1S -0.16889 0.02414 0.00001 -0.04853 -0.01249 53 2S 0.36436 -0.05233 -0.00001 0.11135 0.02778 54 2PX 0.10562 -0.00014 0.00000 -0.04347 0.01625 55 2PY -0.00005 0.00001 0.00498 -0.00001 0.00003 56 2PZ 0.08362 -0.01694 0.00000 0.01622 -0.05307 57 3S 0.35984 -0.05767 -0.00002 0.11810 0.03013 58 3PX 0.03909 0.00174 0.00000 -0.02659 0.00588 59 3PY -0.00002 0.00000 0.00195 0.00000 0.00002 60 3PZ 0.02780 -0.00760 0.00000 0.00055 -0.03165 61 4XX 0.00104 0.00253 0.00000 -0.00637 0.00406 62 4YY -0.00748 0.00119 0.00000 0.00023 -0.00046 63 4ZZ -0.00413 -0.00086 0.00000 0.00126 -0.00637 64 4XY -0.00001 0.00000 0.00062 0.00000 0.00000 65 4XZ 0.00877 -0.00074 0.00000 -0.00269 -0.00353 66 4YZ 0.00000 0.00000 0.00054 0.00000 0.00000 67 6 O 1S 0.12786 0.01911 0.00000 -0.02535 -0.02305 68 2S -0.28497 -0.04307 0.00001 0.05916 0.05221 69 2PX 0.04347 0.03747 -0.00001 -0.16188 -0.25439 70 2PY -0.00002 0.00001 0.00722 -0.00008 -0.00017 71 2PZ 0.03635 -0.00869 0.00000 0.12769 0.28519 72 3S -0.29236 -0.04886 0.00000 0.07917 0.08240 73 3PX 0.01656 0.01533 0.00000 -0.07508 -0.12640 74 3PY -0.00001 0.00000 0.00444 -0.00003 -0.00008 75 3PZ 0.01376 -0.00091 0.00001 0.05714 0.13623 76 4XX -0.01018 -0.00274 0.00000 0.01488 0.02533 77 4YY 0.00562 0.00137 0.00000 -0.00067 -0.00126 78 4ZZ 0.00394 0.00144 0.00000 -0.01176 -0.01998 79 4XY 0.00000 0.00000 0.00023 0.00000 0.00000 80 4XZ 0.00456 -0.00171 0.00000 0.00349 -0.00372 81 4YZ 0.00000 0.00000 -0.00075 0.00001 0.00001 82 7 H 1S -0.07783 -0.02628 0.00000 0.10427 0.17443 83 2S 0.00435 -0.00479 0.00000 0.03277 0.07034 84 8 Cl 1S 0.00024 0.04455 -0.05875 0.03353 -0.01707 85 2S -0.00068 -0.20000 0.26405 -0.15121 0.07705 86 2PX 0.00019 0.01819 -0.01421 -0.01927 0.01074 87 2PY -0.00035 -0.03499 0.01679 0.01474 -0.02890 88 2PZ 0.00069 0.01203 -0.00961 -0.00610 0.02517 89 3S 0.00289 0.39561 -0.53321 0.31309 -0.16306 90 3PX -0.00087 -0.04234 0.03440 0.04539 -0.02497 91 3PY 0.00134 0.08120 -0.04149 -0.03380 0.06899 92 3PZ -0.00135 -0.02785 0.02342 0.01353 -0.06080 93 4S -0.00101 0.11635 -0.19832 0.15269 -0.09731 94 4PX 0.00313 0.00011 0.00265 0.00488 -0.00287 95 4PY 0.00064 -0.00288 -0.00237 -0.00087 0.01061 96 4PZ -0.00074 -0.00119 0.00075 0.00119 -0.01178 97 5XX -0.00006 -0.00471 0.00450 -0.00808 -0.00207 98 5YY 0.00122 0.01311 -0.00320 -0.00322 0.00801 99 5ZZ 0.00040 -0.00943 0.00889 -0.00265 0.00342 100 5XY 0.00007 -0.01534 0.01208 0.00711 -0.00464 101 5XZ 0.00055 0.00583 -0.00507 -0.00200 0.00583 102 5YZ -0.00041 -0.01035 0.00810 0.00146 -0.01065 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.52346 -0.51383 -0.49537 -0.48010 -0.43980 1 1 Cl 1S -0.01112 -0.00571 -0.01338 -0.01000 0.00898 2 2S 0.05112 0.02540 0.06079 0.04739 -0.04344 3 2PX -0.00380 0.01800 0.06831 0.03644 -0.06834 4 2PY 0.06566 0.03604 0.06156 0.10207 -0.09647 5 2PZ 0.03934 -0.01365 0.03176 -0.02570 -0.06674 6 3S -0.10730 -0.05708 -0.13143 -0.09377 0.08355 7 3PX 0.00943 -0.04379 -0.16979 -0.09166 0.17351 8 3PY -0.16234 -0.08895 -0.15326 -0.25542 0.24422 9 3PZ -0.09713 0.03310 -0.07926 0.06419 0.16878 10 4S -0.09650 -0.03945 -0.10841 -0.11386 0.12248 11 4PX 0.01098 -0.01729 -0.05675 -0.01596 0.04473 12 4PY -0.03722 -0.02672 -0.03785 -0.06964 0.07224 13 4PZ -0.02729 0.01811 -0.01756 0.02892 0.05741 14 5XX -0.01012 0.00010 0.00778 -0.00019 -0.00195 15 5YY 0.01740 0.00855 0.00572 0.02636 -0.01320 16 5ZZ 0.00285 -0.00564 -0.00303 -0.01361 -0.00026 17 5XY 0.00169 0.00719 0.01619 0.01471 -0.01790 18 5XZ 0.00313 -0.00242 0.00713 -0.00245 -0.01114 19 5YZ 0.01439 -0.00258 0.00865 -0.00331 -0.01463 20 2 C 1S -0.03407 -0.01018 -0.00003 -0.02278 0.00000 21 2S 0.06697 0.02274 0.00005 0.04361 0.00000 22 2PX 0.29642 0.02509 0.00010 0.07382 0.00000 23 2PY 0.00000 -0.00004 0.23861 -0.00032 -0.27254 24 2PZ -0.11732 0.14663 0.00033 0.36579 -0.00012 25 3S 0.13901 0.02348 0.00015 0.13500 -0.00001 26 3PX 0.14360 0.00959 0.00006 0.04060 -0.00001 27 3PY -0.00002 -0.00002 0.13020 -0.00018 -0.17380 28 3PZ -0.03590 0.09796 0.00018 0.19973 -0.00008 29 4XX -0.01062 -0.00260 0.00000 0.00674 0.00001 30 4YY 0.00470 0.00218 0.00001 0.00932 -0.00001 31 4ZZ 0.00939 -0.00173 -0.00001 -0.01614 0.00000 32 4XY 0.00000 0.00000 -0.00193 -0.00001 -0.01933 33 4XZ 0.00341 0.00180 0.00000 0.00891 -0.00001 34 4YZ 0.00000 0.00000 0.00921 0.00000 -0.00706 35 3 H 1S 0.10311 -0.06578 -0.00013 -0.19033 0.00004 36 2S 0.05464 -0.00936 -0.00009 -0.12840 0.00002 37 4 C 1S 0.03826 0.07528 -0.00001 -0.02041 0.00000 38 2S -0.08722 -0.18302 0.00002 0.05195 0.00001 39 2PX -0.20590 0.18957 -0.00010 -0.03564 0.00003 40 2PY -0.00024 0.00001 0.30425 -0.00018 0.19517 41 2PZ 0.25592 0.04609 0.00023 -0.04836 0.00013 42 3S -0.07448 -0.13829 0.00002 0.02988 -0.00001 43 3PX -0.09317 0.04397 -0.00006 -0.03056 0.00000 44 3PY -0.00006 0.00001 0.13899 -0.00009 0.11711 45 3PZ 0.03652 -0.00588 0.00009 -0.01127 0.00008 46 4XX -0.00044 0.00411 0.00001 0.01384 0.00000 47 4YY -0.00111 0.00808 0.00000 -0.00081 -0.00001 48 4ZZ 0.01283 0.01051 -0.00001 -0.02015 0.00001 49 4XY 0.00000 -0.00001 -0.00355 0.00000 -0.01627 50 4XZ -0.00074 0.01373 0.00000 0.00226 -0.00001 51 4YZ -0.00001 0.00000 0.00223 0.00001 0.00665 52 5 O 1S -0.02967 -0.09592 0.00002 0.02242 0.00000 53 2S 0.06952 0.20633 -0.00003 -0.04270 0.00000 54 2PX -0.19442 -0.21028 -0.00003 0.04243 -0.00002 55 2PY -0.00009 0.00019 0.22663 -0.00025 0.19908 56 2PZ 0.06037 -0.27747 0.00026 0.12555 0.00010 57 3S 0.08731 0.38244 -0.00010 -0.11376 0.00003 58 3PX -0.10799 -0.09825 -0.00003 0.01252 -0.00001 59 3PY -0.00005 0.00010 0.12535 -0.00014 0.11636 60 3PZ 0.03099 -0.13914 0.00014 0.06589 0.00006 61 4XX -0.01692 -0.01278 0.00000 0.00350 0.00000 62 4YY 0.00167 0.00091 -0.00001 0.00116 -0.00001 63 4ZZ 0.00988 -0.01826 0.00002 0.00747 0.00001 64 4XY 0.00000 0.00001 0.01357 -0.00001 0.00966 65 4XZ -0.00450 -0.01601 0.00001 0.00526 0.00000 66 4YZ -0.00001 0.00001 0.01286 -0.00001 0.01057 67 6 O 1S 0.01256 -0.05316 0.00004 0.03640 0.00001 68 2S -0.02467 0.11718 -0.00008 -0.08265 -0.00002 69 2PX 0.04630 0.24772 -0.00017 -0.19442 -0.00003 70 2PY 0.00010 -0.00008 0.26645 -0.00021 0.29483 71 2PZ -0.25368 0.17368 0.00008 0.01864 0.00017 72 3S -0.04780 0.20746 -0.00015 -0.14609 -0.00003 73 3PX 0.03030 0.15183 -0.00010 -0.11425 -0.00002 74 3PY 0.00005 -0.00005 0.16814 -0.00013 0.19612 75 3PZ -0.13996 0.10537 0.00005 0.00420 0.00011 76 4XX -0.01029 -0.00920 0.00001 0.01476 0.00000 77 4YY -0.00051 0.00295 0.00002 -0.00139 0.00002 78 4ZZ 0.01068 -0.01063 -0.00001 0.00028 -0.00002 79 4XY -0.00001 0.00001 -0.00804 0.00000 -0.01053 80 4XZ 0.01297 -0.01848 0.00001 0.00525 -0.00001 81 4YZ 0.00000 0.00001 -0.01652 0.00001 -0.01483 82 7 H 1S -0.06467 -0.07690 0.00007 0.09295 0.00002 83 2S -0.03626 -0.02740 0.00004 0.05851 0.00001 84 8 Cl 1S -0.01114 -0.00571 0.01336 -0.01002 -0.00897 85 2S 0.05118 0.02542 -0.06067 0.04751 0.04341 86 2PX -0.00371 0.01804 -0.06828 0.03665 0.06841 87 2PY -0.06573 -0.03604 0.06132 -0.10219 -0.09637 88 2PZ 0.03934 -0.01366 -0.03175 -0.02565 0.06671 89 3S -0.10743 -0.05711 0.13118 -0.09403 -0.08350 90 3PX 0.00921 -0.04388 0.16973 -0.09218 -0.17369 91 3PY 0.16250 0.08895 -0.15266 0.25573 0.24395 92 3PZ -0.09714 0.03314 0.07924 0.06406 -0.16872 93 4S -0.09661 -0.03947 0.10815 -0.11411 -0.12241 94 4PX 0.01092 -0.01732 0.05675 -0.01611 -0.04480 95 4PY 0.03726 0.02671 -0.03768 0.06972 0.07216 96 4PZ -0.02729 0.01812 0.01758 0.02889 -0.05740 97 5XX -0.01011 0.00011 -0.00780 -0.00016 0.00197 98 5YY 0.01741 0.00854 -0.00565 0.02636 0.01317 99 5ZZ 0.00284 -0.00564 0.00301 -0.01361 0.00025 100 5XY -0.00172 -0.00719 0.01616 -0.01477 -0.01791 101 5XZ 0.00314 -0.00243 -0.00713 -0.00244 0.01115 102 5YZ -0.01439 0.00258 0.00864 0.00331 -0.01461 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.43004 -0.35465 -0.35137 -0.33414 -0.32783 1 1 Cl 1S -0.00269 -0.00021 0.00044 -0.00032 -0.00078 2 2S 0.01187 -0.00010 -0.00077 0.00062 0.00205 3 2PX -0.02683 -0.16081 -0.04068 -0.11276 0.00287 4 2PY 0.04734 0.05813 -0.02242 0.00582 0.00702 5 2PZ 0.01028 -0.03561 0.05152 0.15742 -0.18232 6 3S -0.02811 -0.00363 0.00809 -0.00541 -0.01084 7 3PX 0.06760 0.41283 0.10449 0.29082 -0.00603 8 3PY -0.11955 -0.14611 0.05820 -0.01471 -0.01548 9 3PZ -0.02718 0.09188 -0.13026 -0.40518 0.46991 10 4S -0.01872 -0.00352 -0.02655 0.00699 0.00451 11 4PX 0.02620 0.21361 0.06787 0.15101 -0.00346 12 4PY -0.04948 -0.07914 0.04238 -0.01037 -0.01928 13 4PZ 0.00207 0.04683 -0.07432 -0.21583 0.25444 14 5XX -0.00809 -0.00848 -0.00167 -0.00706 -0.00147 15 5YY 0.00987 0.00496 -0.00114 -0.00058 -0.00348 16 5ZZ 0.00053 -0.00155 0.00335 0.00609 0.00008 17 5XY -0.00274 -0.01106 -0.00460 -0.00403 -0.00223 18 5XZ -0.00215 -0.00501 0.00196 0.00171 -0.00221 19 5YZ 0.00428 -0.00241 0.00088 0.00613 -0.00621 20 2 C 1S 0.01740 0.00792 0.00002 -0.00001 -0.02192 21 2S -0.03379 -0.01065 -0.00003 0.00002 0.04189 22 2PX 0.17765 -0.02968 -0.00006 -0.00004 -0.04305 23 2PY 0.00002 0.00002 -0.01649 -0.00101 0.00003 24 2PZ -0.03596 -0.01581 -0.00003 -0.00003 -0.15539 25 3S -0.11858 -0.07683 -0.00019 0.00009 0.11150 26 3PX 0.13913 0.06193 0.00014 -0.00006 -0.05949 27 3PY 0.00003 -0.00010 0.03617 0.00158 -0.00002 28 3PZ -0.03135 0.02629 0.00004 0.00000 -0.01782 29 4XX 0.00279 0.01945 0.00005 -0.00001 -0.01075 30 4YY 0.00046 -0.02291 -0.00005 0.00000 -0.01984 31 4ZZ 0.00275 0.00231 0.00000 0.00000 0.02400 32 4XY 0.00000 0.00001 -0.00220 0.01281 0.00000 33 4XZ 0.00876 0.00388 0.00001 0.00001 0.00500 34 4YZ 0.00000 0.00002 -0.00922 -0.01678 0.00000 35 3 H 1S 0.00902 0.00797 0.00001 0.00004 0.15093 36 2S 0.00703 0.04011 0.00006 0.00004 0.15547 37 4 C 1S -0.00433 -0.01914 -0.00005 0.00000 0.01321 38 2S 0.01194 0.05449 0.00013 0.00000 -0.02931 39 2PX -0.19268 0.12058 0.00029 -0.00001 -0.05925 40 2PY 0.00014 -0.00031 0.12839 -0.01306 0.00001 41 2PZ -0.17424 0.00204 0.00008 0.00000 0.01459 42 3S 0.01345 0.06783 0.00016 -0.00009 -0.08276 43 3PX 0.06388 0.05272 0.00014 -0.00003 -0.07702 44 3PY 0.00003 -0.00007 0.05881 -0.02661 0.00000 45 3PZ -0.02507 -0.13244 -0.00027 0.00002 0.03179 46 4XX -0.01049 -0.01339 -0.00003 0.00001 0.01198 47 4YY -0.00391 -0.00316 0.00003 -0.00002 0.00061 48 4ZZ 0.00473 0.01664 0.00000 0.00001 -0.00921 49 4XY -0.00002 0.00005 -0.01847 -0.00115 0.00000 50 4XZ 0.02600 -0.00743 -0.00003 0.00000 -0.00335 51 4YZ 0.00000 0.00008 -0.03671 0.01278 0.00000 52 5 O 1S 0.03897 -0.00196 -0.00001 0.00000 0.00235 53 2S -0.08134 0.00768 0.00002 -0.00001 -0.00565 54 2PX 0.29922 0.11712 0.00030 -0.00007 -0.13517 55 2PY -0.00007 -0.00087 0.43450 -0.09550 0.00000 56 2PZ 0.19442 -0.24193 -0.00035 0.00002 0.16554 57 3S -0.15274 -0.02581 -0.00004 0.00003 -0.01489 58 3PX 0.16825 0.06788 0.00018 -0.00003 -0.08707 59 3PY -0.00004 -0.00061 0.30211 -0.06053 0.00000 60 3PZ 0.11034 -0.15167 -0.00020 0.00002 0.10620 61 4XX 0.01071 0.01078 0.00003 -0.00001 -0.00788 62 4YY -0.00230 0.00125 -0.00001 0.00000 -0.00091 63 4ZZ 0.00729 -0.01037 -0.00001 0.00000 0.00928 64 4XY -0.00001 -0.00004 0.01868 -0.00368 0.00000 65 4XZ 0.01434 -0.00361 0.00000 0.00000 0.00057 66 4YZ 0.00000 -0.00003 0.01586 -0.00251 0.00000 67 6 O 1S -0.06084 0.00414 0.00001 0.00001 0.00262 68 2S 0.12474 -0.02065 -0.00005 -0.00003 -0.00902 69 2PX 0.32707 -0.09137 -0.00025 -0.00002 0.03072 70 2PY -0.00008 0.00112 -0.42325 0.22617 -0.00015 71 2PZ 0.22251 -0.11987 -0.00058 0.00015 0.04333 72 3S 0.28320 0.05907 0.00013 -0.00005 -0.01759 73 3PX 0.19082 -0.05773 -0.00016 0.00000 0.03541 74 3PY -0.00005 0.00087 -0.32173 0.16960 -0.00011 75 3PZ 0.13879 -0.11224 -0.00049 0.00010 0.03265 76 4XX -0.02230 -0.00075 0.00000 0.00000 -0.00117 77 4YY -0.00003 -0.00759 -0.00003 0.00001 0.00063 78 4ZZ -0.00763 -0.00052 0.00001 -0.00001 -0.00218 79 4XY 0.00001 -0.00003 0.01260 -0.00973 0.00000 80 4XZ -0.01321 0.00274 0.00002 -0.00001 -0.00025 81 4YZ 0.00000 -0.00003 0.01145 -0.00755 0.00001 82 7 H 1S -0.13501 0.03049 0.00008 0.00002 -0.00849 83 2S -0.09114 0.00885 0.00002 0.00003 0.01323 84 8 Cl 1S -0.00270 -0.00020 -0.00045 0.00032 -0.00078 85 2S 0.01189 -0.00010 0.00078 -0.00062 0.00205 86 2PX -0.02677 -0.16097 0.03991 0.11275 0.00283 87 2PY -0.04739 -0.05815 -0.02265 0.00595 -0.00693 88 2PZ 0.01027 -0.03539 -0.05165 -0.15752 -0.18223 89 3S -0.02815 -0.00358 -0.00812 0.00541 -0.01084 90 3PX 0.06745 0.41324 -0.10254 -0.29079 -0.00593 91 3PY 0.11969 0.14614 0.05879 -0.01504 0.01524 92 3PZ -0.02714 0.09130 0.13062 0.40543 0.46968 93 4S -0.01873 -0.00367 0.02656 -0.00700 0.00451 94 4PX 0.02613 0.21389 -0.06688 -0.15098 -0.00342 95 4PY 0.04953 0.07909 0.04269 -0.01054 0.01915 96 4PZ 0.00209 0.04650 0.07449 0.21597 0.25432 97 5XX -0.00809 -0.00850 0.00163 0.00706 -0.00147 98 5YY 0.00988 0.00497 0.00116 0.00057 -0.00348 99 5ZZ 0.00053 -0.00153 -0.00336 -0.00608 0.00009 100 5XY 0.00272 0.01107 -0.00455 -0.00402 0.00223 101 5XZ -0.00215 -0.00500 -0.00199 -0.00172 -0.00221 102 5YZ -0.00428 0.00240 0.00089 0.00614 0.00621 31 32 33 34 35 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.32150 -0.30053 -0.04963 -0.02598 0.04888 1 1 Cl 1S -0.00197 0.00105 -0.01182 -0.01453 -0.00476 2 2S 0.00645 -0.00391 0.05156 0.07340 0.01007 3 2PX 0.11433 0.09984 -0.07226 -0.04286 -0.00508 4 2PY -0.15559 0.01097 -0.05739 -0.12723 -0.01060 5 2PZ 0.08221 -0.05008 -0.03491 -0.02852 0.00390 6 3S -0.02521 0.01245 -0.12998 -0.13700 -0.08131 7 3PX -0.29352 -0.25868 0.19840 0.11369 0.01910 8 3PY 0.40498 -0.03009 0.15770 0.34118 0.03212 9 3PZ -0.21099 0.12909 0.09608 0.07600 -0.01009 10 4S -0.00031 0.00424 -0.23272 -0.43939 0.07600 11 4PX -0.16013 -0.15006 0.21607 0.21355 -0.04999 12 4PY 0.21085 -0.01273 0.23974 0.54799 0.00882 13 4PZ -0.11552 0.07289 0.12471 0.14554 -0.02208 14 5XX 0.00297 -0.00372 0.01453 -0.02350 -0.01113 15 5YY -0.01084 0.00442 -0.00274 0.07272 -0.00259 16 5ZZ 0.00110 0.00187 -0.01135 -0.02521 -0.00341 17 5XY -0.00557 -0.00071 0.02614 0.04619 -0.00713 18 5XZ 0.00319 0.00127 0.01668 0.00136 -0.01434 19 5YZ -0.00375 0.00282 0.01367 0.03044 -0.00593 20 2 C 1S 0.00000 0.02793 -0.00008 -0.13313 0.04461 21 2S 0.00000 -0.06654 0.00016 0.25085 -0.05440 22 2PX 0.00003 0.18503 0.00010 0.30331 0.11922 23 2PY -0.04298 0.00006 0.27661 -0.00016 -0.00019 24 2PZ -0.00003 -0.06402 0.00020 0.22410 0.04668 25 3S 0.00000 -0.14784 0.00064 1.18444 -0.71009 26 3PX 0.00000 0.06981 0.00019 0.52190 0.27882 27 3PY 0.01559 0.00003 0.48007 -0.00026 -0.00040 28 3PZ 0.00001 -0.00980 0.00035 0.32751 0.20723 29 4XX 0.00000 -0.01043 0.00000 -0.00818 -0.00126 30 4YY 0.00000 0.00983 -0.00003 -0.01692 -0.00850 31 4ZZ 0.00000 0.00757 0.00001 0.00082 0.01572 32 4XY -0.01459 -0.00001 -0.03423 0.00003 0.00000 33 4XZ 0.00000 0.00867 -0.00002 -0.00376 -0.01144 34 4YZ -0.01126 0.00000 -0.00252 0.00000 0.00000 35 3 H 1S 0.00002 0.03303 0.00003 -0.01446 0.05316 36 2S 0.00003 0.08850 0.00008 -0.10012 0.52961 37 4 C 1S 0.00000 0.02114 0.00001 0.01420 -0.02694 38 2S -0.00001 -0.05371 0.00000 -0.01981 0.02028 39 2PX -0.00002 -0.11452 -0.00002 -0.04766 0.04242 40 2PY -0.02061 -0.00002 0.43777 -0.00030 0.00012 41 2PZ 0.00000 0.02359 0.00027 0.02711 0.07803 42 3S -0.00002 -0.10280 -0.00011 -0.14398 0.46321 43 3PX -0.00003 -0.02259 0.00004 0.08013 0.15849 44 3PY 0.00063 0.00005 0.34537 -0.00025 0.00023 45 3PZ -0.00002 -0.08737 0.00021 0.01823 -0.06713 46 4XX 0.00000 -0.03934 0.00001 0.01060 -0.00047 47 4YY 0.00000 -0.00100 -0.00001 -0.00831 0.00450 48 4ZZ 0.00000 0.03942 0.00000 -0.00114 -0.00600 49 4XY 0.00365 0.00000 0.03129 -0.00002 -0.00001 50 4XZ 0.00000 0.00264 0.00002 0.01119 0.02355 51 4YZ 0.00236 -0.00003 0.00081 -0.00001 0.00001 52 5 O 1S 0.00000 -0.00012 -0.00001 -0.01449 0.01195 53 2S 0.00000 0.00879 0.00001 0.02947 -0.03054 54 2PX 0.00001 0.35099 0.00003 0.09195 0.07540 55 2PY -0.06648 0.00019 -0.34458 0.00022 -0.00005 56 2PZ -0.00005 -0.34565 -0.00021 -0.01727 -0.05517 57 3S -0.00003 -0.03346 0.00008 0.14465 -0.11040 58 3PX 0.00000 0.23866 0.00004 0.09853 0.00393 59 3PY -0.04775 0.00014 -0.33577 0.00020 -0.00006 60 3PZ -0.00004 -0.25009 -0.00018 0.01682 -0.06744 61 4XX 0.00000 0.01875 0.00000 -0.00213 -0.00439 62 4YY 0.00000 0.00248 0.00000 -0.00434 0.00321 63 4ZZ 0.00000 -0.01367 0.00000 -0.00147 -0.00296 64 4XY -0.00258 0.00000 0.00398 -0.00001 0.00001 65 4XZ 0.00000 -0.00042 0.00000 0.00404 -0.00996 66 4YZ -0.00295 0.00001 -0.00100 0.00000 0.00001 67 6 O 1S 0.00000 -0.01064 -0.00001 -0.00366 0.08553 68 2S 0.00000 0.01487 0.00001 0.00230 -0.15136 69 2PX 0.00000 -0.06220 -0.00001 -0.01201 0.27200 70 2PY 0.00531 0.00015 -0.19898 0.00011 -0.00008 71 2PZ -0.00001 -0.20353 -0.00014 -0.00156 -0.00830 72 3S 0.00003 0.13828 0.00006 0.05530 -0.93780 73 3PX 0.00001 -0.05180 -0.00002 -0.02480 0.47505 74 3PY 0.00327 0.00012 -0.19954 0.00013 -0.00008 75 3PZ -0.00001 -0.15877 -0.00015 -0.02130 -0.02592 76 4XX 0.00000 -0.00619 0.00000 0.00021 0.01494 77 4YY 0.00000 -0.00580 0.00001 -0.00614 0.02936 78 4ZZ 0.00000 -0.00246 -0.00001 0.00020 0.02609 79 4XY 0.00011 -0.00001 0.01201 -0.00001 0.00001 80 4XZ 0.00000 0.01039 0.00001 -0.00003 -0.01310 81 4YZ 0.00039 0.00000 -0.01171 0.00000 0.00000 82 7 H 1S 0.00000 -0.00615 -0.00001 0.00291 0.17709 83 2S 0.00000 -0.07277 -0.00002 -0.02220 1.37759 84 8 Cl 1S 0.00197 0.00106 0.01180 -0.01455 -0.00477 85 2S -0.00645 -0.00391 -0.05146 0.07348 0.01013 86 2PX -0.11419 0.09990 0.07222 -0.04304 -0.00512 87 2PY -0.15561 -0.01086 -0.05718 0.12730 0.01065 88 2PZ -0.08230 -0.05009 0.03485 -0.02852 0.00387 89 3S 0.02522 0.01246 0.12978 -0.13721 -0.08143 90 3PX 0.29318 -0.25882 -0.19830 0.11416 0.01920 91 3PY 0.40504 0.02983 0.15715 -0.34138 -0.03225 92 3PZ 0.21124 0.12910 -0.09593 0.07600 -0.01002 93 4S 0.00030 0.00424 0.23219 -0.43976 0.07557 94 4PX 0.15995 -0.15013 -0.21590 0.21418 -0.04971 95 4PY 0.21088 0.01259 0.23896 -0.54831 -0.00923 96 4PZ 0.11566 0.07289 -0.12446 0.14552 -0.02189 97 5XX -0.00296 -0.00372 -0.01458 -0.02344 -0.01114 98 5YY 0.01084 0.00442 0.00284 0.07269 -0.00256 99 5ZZ -0.00110 0.00187 0.01133 -0.02525 -0.00341 100 5XY -0.00558 0.00071 0.02608 -0.04630 0.00708 101 5XZ -0.00319 0.00127 -0.01669 0.00139 -0.01431 102 5YZ -0.00375 -0.00282 0.01362 -0.03042 0.00589 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.05936 0.10202 0.16361 0.26083 0.29984 1 1 Cl 1S -0.01235 -0.00543 -0.00906 0.00389 -0.01067 2 2S 0.06408 0.01165 0.01689 -0.00569 0.01428 3 2PX -0.03037 -0.00572 0.00487 0.04514 0.01668 4 2PY -0.06011 -0.01016 -0.01088 -0.01289 -0.02537 5 2PZ -0.03926 0.00075 -0.02297 -0.01262 0.03956 6 3S -0.11502 -0.09285 -0.16391 0.07469 -0.21512 7 3PX 0.07522 0.01492 -0.00447 -0.15389 -0.08172 8 3PY 0.15851 0.03068 0.03270 0.05081 0.09439 9 3PZ 0.10454 0.01123 0.07234 0.04593 -0.13932 10 4S -0.49411 0.07967 0.16552 -0.12443 0.48947 11 4PX 0.31516 0.05331 -0.19445 0.01482 0.11476 12 4PY 0.44380 0.01620 0.02596 -0.02304 -0.36015 13 4PZ 0.24107 -0.18704 0.04580 0.01491 0.08342 14 5XX -0.00460 -0.00423 -0.03663 -0.01706 0.05717 15 5YY 0.03302 0.00071 0.00400 0.00400 -0.09460 16 5ZZ -0.00379 -0.01588 0.00031 0.03008 0.00434 17 5XY 0.05678 0.01818 -0.05634 -0.04778 0.01534 18 5XZ 0.03981 -0.02083 -0.02199 -0.03160 -0.01404 19 5YZ 0.04649 -0.04852 0.03554 0.01716 -0.02274 20 2 C 1S 0.00000 0.05218 0.08445 0.05037 -0.01800 21 2S -0.00001 -0.05972 -0.05343 -0.04855 0.07994 22 2PX -0.00003 -0.07802 0.30401 -0.01677 -0.14492 23 2PY 0.50272 0.00004 0.00012 -0.00004 0.00005 24 2PZ 0.00005 0.38078 -0.03923 -0.03851 -0.06776 25 3S 0.00005 -1.04679 -1.59371 -1.21910 -0.03952 26 3PX -0.00006 -0.27726 1.28941 0.97627 -0.52531 27 3PY 0.95585 -0.00006 0.00026 0.00043 0.00072 28 3PZ 0.00003 1.17977 -0.41591 -0.38947 -0.95644 29 4XX 0.00000 -0.00993 0.03752 0.03395 -0.04807 30 4YY 0.00001 -0.00992 -0.01397 -0.02191 0.00234 31 4ZZ -0.00001 0.02968 -0.00831 0.00057 0.03980 32 4XY 0.01509 0.00001 0.00002 0.00002 0.00004 33 4XZ 0.00001 -0.00101 -0.02479 -0.02227 -0.03936 34 4YZ -0.01206 -0.00001 0.00000 -0.00001 -0.00001 35 3 H 1S -0.00004 0.13702 -0.03192 0.01838 0.10101 36 2S -0.00029 1.94335 0.09923 0.05356 -0.65932 37 4 C 1S -0.00001 0.02127 -0.14750 0.02456 -0.01267 38 2S 0.00002 -0.03618 0.17377 0.10336 0.02705 39 2PX 0.00006 -0.06029 0.22782 0.44569 -0.17896 40 2PY -0.39653 -0.00017 -0.00004 0.00013 -0.00022 41 2PZ -0.00026 0.05003 0.04149 -0.20424 0.41487 42 3S 0.00018 -0.32181 2.73892 -0.98437 -0.46285 43 3PX 0.00008 -0.19392 0.67611 2.12707 0.90905 44 3PY -0.49344 -0.00023 0.00002 -0.00001 -0.00147 45 3PZ -0.00036 -0.04944 -0.00377 0.16509 2.38103 46 4XX -0.00001 0.01595 -0.01103 0.00518 0.00688 47 4YY 0.00001 -0.00511 0.02362 -0.02665 0.00254 48 4ZZ 0.00000 -0.00811 -0.02528 0.02614 -0.02482 49 4XY 0.00122 0.00000 0.00000 -0.00001 0.00000 50 4XZ 0.00000 0.01514 0.00100 0.00616 -0.00548 51 4YZ -0.01085 0.00000 0.00003 -0.00004 0.00002 52 5 O 1S 0.00001 -0.00449 0.03347 -0.08955 -0.07533 53 2S -0.00003 0.01534 -0.04881 0.09676 0.04309 54 2PX -0.00002 0.02257 -0.13247 -0.00063 0.14698 55 2PY 0.21341 0.00007 0.00005 -0.00013 0.00005 56 2PZ 0.00011 0.06283 -0.07456 0.20082 -0.10274 57 3S -0.00008 -0.01211 -0.47016 1.73635 1.82526 58 3PX -0.00006 0.04065 -0.29781 0.30110 0.69167 59 3PY 0.26118 0.00011 0.00010 -0.00048 -0.00012 60 3PZ 0.00014 0.01838 -0.15826 0.74996 0.20046 61 4XX 0.00000 -0.00443 0.00071 -0.01055 -0.03667 62 4YY 0.00001 -0.00149 0.02610 -0.05628 -0.04784 63 4ZZ -0.00001 0.00488 0.00179 -0.03200 -0.01631 64 4XY -0.00331 0.00000 0.00000 -0.00002 -0.00002 65 4XZ -0.00001 -0.00327 -0.00232 0.02854 0.03638 66 4YZ -0.00709 0.00000 0.00002 -0.00002 -0.00002 67 6 O 1S 0.00004 -0.01295 0.03181 -0.02951 0.06900 68 2S -0.00005 -0.00749 -0.06762 0.09466 -0.10956 69 2PX 0.00016 -0.12581 -0.16962 -0.01368 -0.12894 70 2PY 0.17878 0.00002 -0.00014 0.00014 -0.00009 71 2PZ 0.00006 0.04629 0.23851 -0.23202 0.16173 72 3S -0.00044 0.29365 -0.38354 0.28687 -1.24503 73 3PX 0.00027 -0.16217 -0.30377 -0.22106 -0.34411 74 3PY 0.19141 0.00006 -0.00029 0.00025 -0.00041 75 3PZ 0.00005 0.02828 0.48418 -0.44106 0.65215 76 4XX 0.00001 -0.00141 -0.00108 0.02924 0.02111 77 4YY 0.00000 -0.01840 0.01273 -0.01412 0.01250 78 4ZZ 0.00003 -0.01453 -0.00327 0.00507 0.01720 79 4XY -0.01007 0.00000 0.00000 0.00001 -0.00001 80 4XZ -0.00001 -0.00071 -0.01051 -0.01714 0.00337 81 4YZ 0.01465 0.00000 0.00001 -0.00001 0.00000 82 7 H 1S 0.00009 -0.02393 -0.05359 0.11068 0.01191 83 2S 0.00074 -0.43609 -0.46782 0.28029 -0.25590 84 8 Cl 1S 0.01235 -0.00543 -0.00906 0.00388 -0.01069 85 2S -0.06408 0.01163 0.01687 -0.00568 0.01427 86 2PX 0.03042 -0.00572 0.00488 0.04510 0.01659 87 2PY -0.06010 0.01013 0.01088 0.01291 0.02535 88 2PZ 0.03923 0.00077 -0.02298 -0.01262 0.03952 89 3S 0.11503 -0.09281 -0.16380 0.07448 -0.21546 90 3PX -0.07535 0.01494 -0.00452 -0.15376 -0.08140 91 3PY 0.15846 -0.03061 -0.03271 -0.05088 -0.09436 92 3PZ -0.10446 0.01118 0.07239 0.04591 -0.13920 93 4S 0.49411 0.07993 0.16531 -0.12411 0.49057 94 4PX -0.31554 0.05318 -0.19444 0.01471 0.11410 95 4PY 0.44366 -0.01588 -0.02615 0.02307 0.36074 96 4PZ -0.24084 -0.18720 0.04583 0.01490 0.08314 97 5XX 0.00451 -0.00420 -0.03672 -0.01709 0.05726 98 5YY -0.03297 0.00064 0.00409 0.00403 -0.09476 99 5ZZ 0.00382 -0.01585 0.00031 0.03005 0.00432 100 5XY 0.05683 -0.01815 0.05635 0.04778 -0.01516 101 5XZ -0.03982 -0.02089 -0.02193 -0.03157 -0.01407 102 5YZ 0.04643 0.04855 -0.03556 -0.01719 0.02276 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.32727 0.37060 0.40962 0.41500 0.42011 1 1 Cl 1S -0.04353 0.03851 -0.00846 0.00243 0.00436 2 2S 0.05340 -0.05082 0.02369 0.02038 -0.01314 3 2PX 0.03617 0.00999 0.12610 0.12496 0.09872 4 2PY -0.02715 -0.12394 0.13795 0.08734 -0.14949 5 2PZ 0.03698 0.00945 -0.06697 0.10804 -0.09968 6 3S -0.87481 0.77021 -0.13966 0.10365 0.06846 7 3PX -0.12742 -0.04089 -0.49087 -0.47858 -0.37452 8 3PY 0.09905 0.46231 -0.52186 -0.35747 0.56423 9 3PZ -0.13474 -0.04344 0.25187 -0.41918 0.38650 10 4S 1.30692 -1.04828 -0.06406 -0.51139 0.10594 11 4PX -0.00774 0.10254 0.65681 0.64248 0.32726 12 4PY -0.28604 -0.37925 0.71383 0.69960 -0.72820 13 4PZ 0.06215 0.11986 -0.19389 0.57040 -0.51937 14 5XX -0.06425 0.03656 0.03038 -0.03402 0.01707 15 5YY -0.06914 0.07768 -0.02461 0.11383 0.02191 16 5ZZ -0.06158 0.04819 -0.01925 -0.01700 -0.02878 17 5XY -0.05572 0.04310 0.05073 0.05276 -0.02701 18 5XZ 0.00552 0.02915 0.01314 0.02131 0.00210 19 5YZ -0.03302 0.03758 0.03072 0.04736 -0.04253 20 2 C 1S -0.00594 0.00000 0.01093 0.00002 -0.02108 21 2S 0.10644 -0.00001 -0.17909 -0.00015 0.19134 22 2PX -0.01132 0.00001 -0.10692 -0.00004 0.08577 23 2PY -0.00001 0.15959 -0.00001 -0.11578 -0.00013 24 2PZ 0.01488 0.00005 -0.09577 -0.00002 0.01364 25 3S -0.52486 0.00000 0.63338 0.00005 -0.38195 26 3PX -0.28243 -0.00009 0.21081 0.00066 -0.55671 27 3PY -0.00024 0.23218 0.00003 0.56991 0.00049 28 3PZ -0.22212 0.00014 0.24588 0.00003 0.09811 29 4XX 0.00568 0.00001 -0.01708 -0.00006 0.01954 30 4YY -0.02803 -0.00001 0.05844 0.00005 -0.02800 31 4ZZ 0.00064 -0.00001 -0.04133 -0.00001 0.01332 32 4XY 0.00000 0.00534 -0.00004 0.08143 0.00011 33 4XZ 0.01012 0.00001 0.01228 0.00002 -0.00719 34 4YZ -0.00001 0.01031 0.00002 0.06788 0.00007 35 3 H 1S -0.11750 -0.00005 -0.06877 -0.00009 -0.02393 36 2S -0.22997 0.00003 0.11707 0.00008 -0.11445 37 4 C 1S 0.04912 0.00000 -0.03521 0.00003 -0.01358 38 2S -0.30276 -0.00006 0.18624 -0.00042 0.14669 39 2PX -0.04145 -0.00003 -0.07458 0.00002 -0.06652 40 2PY 0.00009 0.30542 -0.00011 0.39551 0.00052 41 2PZ -0.28227 0.00006 0.17005 -0.00001 0.05687 42 3S 0.11808 0.00028 -0.01094 0.00105 -0.22376 43 3PX -0.29749 -0.00035 0.36822 0.00033 -0.36154 44 3PY 0.00043 -0.34883 0.00004 -0.33108 -0.00032 45 3PZ -0.55678 -0.00052 0.09259 -0.00030 -0.25004 46 4XX -0.00650 -0.00001 -0.01611 -0.00001 0.00702 47 4YY -0.01968 -0.00001 0.00328 -0.00005 0.00819 48 4ZZ 0.01801 0.00001 -0.00743 0.00004 -0.00640 49 4XY 0.00001 -0.00589 0.00001 -0.03651 -0.00004 50 4XZ -0.00591 -0.00001 -0.01967 0.00001 -0.00862 51 4YZ -0.00003 0.00300 0.00001 0.01400 0.00003 52 5 O 1S 0.01951 0.00002 -0.00349 0.00000 0.01807 53 2S 0.00601 -0.00002 -0.01813 0.00014 -0.07142 54 2PX -0.03126 -0.00003 -0.01354 0.00005 -0.01390 55 2PY -0.00006 0.00204 0.00004 -0.00322 0.00005 56 2PZ 0.06151 -0.00001 -0.05044 0.00008 -0.05732 57 3S -0.53873 -0.00049 0.25019 -0.00038 -0.23000 58 3PX -0.21217 -0.00017 0.04060 -0.00018 -0.08834 59 3PY 0.00004 0.03967 -0.00007 0.00031 0.00004 60 3PZ -0.07101 -0.00010 0.06995 -0.00004 -0.07808 61 4XX 0.01749 0.00001 -0.00693 0.00004 -0.01387 62 4YY 0.01900 0.00000 -0.01314 0.00003 -0.00893 63 4ZZ 0.00115 0.00002 0.01374 0.00005 -0.00079 64 4XY 0.00001 0.01495 -0.00001 0.01801 0.00003 65 4XZ -0.01480 0.00000 0.01408 -0.00001 -0.00112 66 4YZ 0.00001 0.01365 -0.00002 0.02137 0.00002 67 6 O 1S -0.03430 -0.00001 0.01147 -0.00001 -0.00083 68 2S 0.03714 -0.00002 0.05889 0.00003 0.04328 69 2PX -0.02356 -0.00003 0.10358 -0.00006 0.08117 70 2PY 0.00010 0.06750 -0.00002 0.02321 -0.00003 71 2PZ -0.18488 -0.00001 0.08882 -0.00017 0.07791 72 3S 0.43654 0.00018 -0.25925 -0.00004 0.02600 73 3PX 0.17791 0.00009 -0.12623 -0.00003 0.03238 74 3PY 0.00018 0.01560 -0.00014 0.03757 0.00007 75 3PZ -0.26759 -0.00004 0.11010 -0.00001 -0.02832 76 4XX -0.00759 -0.00001 0.00729 0.00002 0.00402 77 4YY -0.00858 0.00001 0.02027 0.00005 0.00611 78 4ZZ -0.05353 -0.00005 0.06686 -0.00009 0.04353 79 4XY -0.00001 -0.00687 0.00000 -0.00773 0.00000 80 4XZ 0.01791 0.00001 -0.00440 0.00000 0.00361 81 4YZ 0.00003 -0.01469 -0.00003 -0.02138 -0.00005 82 7 H 1S 0.02651 0.00000 -0.05720 0.00005 -0.04506 83 2S 0.01931 -0.00004 0.14200 -0.00009 0.07888 84 8 Cl 1S -0.04353 -0.03852 -0.00846 -0.00245 0.00435 85 2S 0.05340 0.05081 0.02369 -0.02034 -0.01318 86 2PX 0.03617 -0.00997 0.12618 -0.12534 0.09835 87 2PY 0.02716 -0.12396 -0.13788 0.08690 0.14978 88 2PZ 0.03700 -0.00953 -0.06700 -0.10796 -0.09988 89 3S -0.87473 -0.77030 -0.13973 -0.10408 0.06814 90 3PX -0.12743 0.04085 -0.49119 0.48003 -0.37311 91 3PY -0.09909 0.46238 0.52161 -0.35579 -0.56539 92 3PZ -0.13480 0.04374 0.25197 0.41886 0.38729 93 4S 1.30667 1.04846 -0.06397 0.51160 0.10722 94 4PX -0.00779 -0.10264 0.65721 -0.64414 0.32538 95 4PY 0.28590 -0.37931 -0.71352 0.69756 0.73018 96 4PZ 0.06235 -0.12014 -0.19405 -0.56969 -0.52047 97 5XX -0.06433 -0.03665 0.03041 0.03390 0.01711 98 5YY -0.06908 -0.07764 -0.02463 -0.11385 0.02165 99 5ZZ -0.06155 -0.04817 -0.01927 0.01705 -0.02871 100 5XY 0.05570 0.04316 -0.05069 0.05283 0.02712 101 5XZ 0.00553 -0.02914 0.01314 -0.02132 0.00204 102 5YZ 0.03301 0.03754 -0.03072 0.04717 0.04266 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.44515 0.46311 0.50674 0.52069 0.55208 1 1 Cl 1S 0.01062 -0.00219 0.01644 0.00079 -0.00029 2 2S -0.00068 -0.00004 -0.00070 0.00179 -0.00827 3 2PX 0.10869 0.12051 -0.08000 -0.00146 0.01627 4 2PY -0.02834 0.00331 0.10383 -0.01392 0.00266 5 2PZ 0.15522 -0.16114 -0.07688 0.00751 0.03364 6 3S 0.24728 -0.04830 0.37806 0.02043 -0.01462 7 3PX -0.42010 -0.46090 0.30996 0.01199 -0.02103 8 3PY 0.09982 0.00482 -0.46499 0.05151 0.02224 9 3PZ -0.60700 0.63328 0.29808 -0.04618 -0.10421 10 4S -0.48581 -0.06584 -0.45661 -0.07887 -0.37140 11 4PX 0.54128 0.57200 -0.45960 -0.21726 -0.03455 12 4PY 0.05312 0.03712 0.68580 -0.00703 0.38453 13 4PZ 0.73355 -0.65989 -0.40718 0.29899 -0.00009 14 5XX -0.01008 0.00327 -0.10054 -0.08245 -0.17972 15 5YY 0.04778 -0.04923 0.31371 0.01251 0.18890 16 5ZZ 0.02833 0.01892 -0.08197 0.08651 -0.07085 17 5XY 0.03572 0.00603 0.02253 -0.11220 -0.15030 18 5XZ 0.04835 0.00397 -0.01357 0.03112 -0.15732 19 5YZ 0.03837 -0.05583 0.00952 0.16784 -0.18427 20 2 C 1S 0.02434 0.00001 0.00000 -0.01358 -0.00674 21 2S -0.26587 -0.00006 -0.00008 0.30802 -0.00304 22 2PX 0.14536 0.00009 -0.00002 -0.69527 -0.56042 23 2PY -0.00003 -0.18916 0.28609 -0.00024 -0.00022 24 2PZ 0.07611 0.00003 0.00006 0.52853 -0.50144 25 3S 0.92328 0.00014 0.00026 -0.85217 0.35895 26 3PX -0.22755 -0.00012 0.00005 1.41385 1.02713 27 3PY 0.00021 0.41138 -0.49225 0.00040 0.00025 28 3PZ 0.08840 0.00002 -0.00007 -1.07998 1.58137 29 4XX 0.01787 0.00002 -0.00003 0.03018 0.03400 30 4YY 0.02624 0.00000 0.00002 0.04052 -0.14377 31 4ZZ -0.03051 -0.00002 0.00001 -0.04418 0.07455 32 4XY 0.00002 -0.02295 0.07852 0.00000 0.00006 33 4XZ 0.00843 0.00000 -0.00001 -0.00107 0.02728 34 4YZ 0.00005 -0.01043 0.06373 0.00004 -0.00004 35 3 H 1S 0.03596 -0.00002 -0.00004 -0.24628 0.28649 36 2S 0.32361 0.00006 0.00002 -0.16707 0.43705 37 4 C 1S -0.03911 -0.00002 0.00000 0.02630 0.00827 38 2S 0.30804 0.00014 0.00005 0.04144 0.23505 39 2PX 0.12037 -0.00001 0.00006 -0.27553 0.00819 40 2PY 0.00024 0.21193 0.18418 -0.00014 -0.00001 41 2PZ -0.03934 0.00019 0.00015 0.14534 0.08603 42 3S -0.34901 0.00004 -0.00014 0.89009 -0.06010 43 3PX -0.44635 -0.00014 -0.00020 0.76399 -0.68501 44 3PY -0.00013 -0.23231 -0.09499 0.00035 0.00051 45 3PZ -0.05902 -0.00030 -0.00019 -0.28454 -1.36756 46 4XX -0.01205 0.00002 0.00001 0.10951 0.07546 47 4YY 0.02020 0.00000 0.00000 -0.03562 -0.01046 48 4ZZ 0.00721 0.00001 0.00001 0.00913 -0.00521 49 4XY -0.00001 -0.01826 -0.01373 0.00004 0.00000 50 4XZ -0.00952 -0.00001 0.00000 -0.05749 -0.00796 51 4YZ 0.00002 -0.00013 0.00661 -0.00003 0.00000 52 5 O 1S 0.01877 0.00001 0.00000 0.00140 0.01900 53 2S -0.11267 -0.00006 -0.00002 0.00100 0.01597 54 2PX -0.08056 -0.00004 0.00001 0.03068 0.09605 55 2PY 0.00010 -0.01432 -0.00858 0.00003 0.00007 56 2PZ -0.01572 -0.00001 0.00001 -0.07618 -0.06534 57 3S -0.09300 -0.00013 -0.00005 0.00950 -0.85656 58 3PX -0.04512 -0.00007 0.00001 -0.08938 -0.23219 59 3PY -0.00001 0.02343 0.00713 -0.00002 0.00012 60 3PZ -0.07148 -0.00004 0.00000 0.00242 -0.12366 61 4XX -0.00101 -0.00001 -0.00001 -0.02708 -0.01875 62 4YY -0.02625 -0.00002 -0.00001 -0.00925 0.01578 63 4ZZ -0.02364 0.00000 0.00000 0.03371 0.02454 64 4XY 0.00000 0.01478 0.00570 -0.00001 0.00001 65 4XZ -0.00152 0.00000 0.00000 0.00016 -0.00226 66 4YZ 0.00001 0.00767 0.01267 -0.00003 -0.00001 67 6 O 1S 0.00288 0.00001 0.00000 -0.00956 -0.01356 68 2S -0.02138 -0.00008 -0.00002 0.06625 -0.09267 69 2PX -0.00513 -0.00006 -0.00003 0.08818 -0.03900 70 2PY -0.00010 0.14040 0.04326 0.00001 -0.00006 71 2PZ 0.04873 0.00009 0.00003 -0.01769 0.10502 72 3S 0.08049 0.00012 0.00009 -0.04123 0.81225 73 3PX 0.05253 0.00002 0.00005 -0.06163 0.20880 74 3PY 0.00004 -0.03614 -0.01434 -0.00004 0.00023 75 3PZ 0.01051 0.00003 -0.00002 0.03872 -0.28555 76 4XX -0.00533 0.00000 0.00002 -0.03527 -0.02674 77 4YY -0.01246 -0.00002 -0.00001 0.01397 -0.06274 78 4ZZ 0.01175 -0.00002 -0.00001 0.04458 -0.00301 79 4XY 0.00002 -0.02159 -0.01474 -0.00003 0.00002 80 4XZ -0.00470 -0.00001 -0.00001 0.04242 -0.00531 81 4YZ -0.00003 -0.01008 -0.01071 -0.00002 -0.00005 82 7 H 1S -0.00736 0.00002 0.00006 -0.21065 0.00655 83 2S -0.03905 -0.00006 -0.00006 0.33675 0.05043 84 8 Cl 1S 0.01061 0.00220 -0.01644 0.00078 -0.00031 85 2S -0.00069 0.00004 0.00070 0.00178 -0.00827 86 2PX 0.10861 -0.12047 0.07996 -0.00146 0.01626 87 2PY 0.02839 0.00321 0.10384 0.01392 -0.00262 88 2PZ 0.15502 0.16123 0.07693 0.00750 0.03361 89 3S 0.24702 0.04838 -0.37804 0.02033 -0.01492 90 3PX -0.41980 0.46072 -0.30976 0.01201 -0.02097 91 3PY -0.10003 0.00520 -0.46504 -0.05151 -0.02238 92 3PZ -0.60619 -0.63364 -0.29832 -0.04612 -0.10413 93 4S -0.48514 0.06572 0.45655 -0.07882 -0.37075 94 4PX 0.54092 -0.57185 0.45930 -0.21728 -0.03453 95 4PY -0.05259 0.03662 0.68587 0.00679 -0.38418 96 4PZ 0.73248 0.66037 0.40754 0.29899 -0.00046 97 5XX -0.01004 -0.00332 0.10049 -0.08261 -0.17992 98 5YY 0.04767 0.04930 -0.31368 0.01268 0.18891 99 5ZZ 0.02831 -0.01893 0.08199 0.08645 -0.07072 100 5XY -0.03572 0.00602 0.02281 0.11217 0.15011 101 5XZ 0.04832 -0.00389 0.01360 0.03127 -0.15746 102 5YZ -0.03826 -0.05585 0.00933 -0.16786 0.18431 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56978 0.59211 0.62088 0.63466 0.75231 1 1 Cl 1S 0.00772 0.01567 0.02030 0.00108 0.00538 2 2S -0.00098 0.00316 0.00261 0.00856 0.00189 3 2PX 0.03593 0.06613 -0.04378 -0.01668 0.02142 4 2PY 0.00930 0.00780 0.06189 -0.00770 -0.00379 5 2PZ -0.01744 -0.00332 0.00144 0.01063 0.00574 6 3S 0.18054 0.37408 0.50487 0.04316 0.13372 7 3PX -0.15051 -0.29875 0.19616 0.05216 -0.09756 8 3PY -0.03689 -0.06549 -0.21423 0.01959 0.01004 9 3PZ 0.07273 0.01393 0.00050 -0.03782 -0.02196 10 4S -0.35847 -0.50553 -1.68690 -0.13052 -0.28754 11 4PX 0.24107 0.46042 0.25687 -0.02317 0.13903 12 4PY 0.13303 0.14866 0.87573 0.03658 0.09048 13 4PZ -0.03136 -0.08569 0.38011 0.00897 0.03486 14 5XX 0.05535 0.17353 0.07464 0.07618 0.14494 15 5YY -0.03218 0.12017 -0.08397 0.03725 0.06171 16 5ZZ 0.02210 -0.16922 0.08589 -0.07884 -0.16954 17 5XY 0.05625 0.16964 -0.03509 0.06969 0.05587 18 5XZ -0.07232 -0.01658 0.17506 -0.08727 -0.12898 19 5YZ 0.03536 -0.03069 0.05524 -0.04801 0.03891 20 2 C 1S 0.00297 0.00001 0.00000 0.01025 0.01744 21 2S -0.02748 0.00001 -0.00003 0.07358 0.04317 22 2PX -0.24272 0.00011 0.00034 0.04582 -0.01737 23 2PY -0.00008 0.10163 -0.85720 -0.00011 -0.00005 24 2PZ 0.05917 -0.00002 -0.00001 -0.06186 -0.09604 25 3S 0.80112 -0.00037 0.00051 -1.33684 -0.85280 26 3PX 0.08200 0.00012 -0.00134 0.63681 0.71507 27 3PY 0.00026 -0.41919 2.31539 0.00048 0.00028 28 3PZ -0.26762 0.00016 -0.00003 0.03663 0.07869 29 4XX 0.01405 -0.00002 0.00002 -0.02355 -0.03184 30 4YY 0.00560 -0.00001 0.00003 0.01231 0.02734 31 4ZZ -0.00529 0.00004 -0.00004 0.01511 0.01812 32 4XY 0.00000 0.03741 -0.00564 -0.00005 -0.00005 33 4XZ -0.02305 0.00000 -0.00002 0.08147 0.03738 34 4YZ 0.00001 0.10334 -0.07064 0.00001 0.00006 35 3 H 1S 0.08653 0.00004 -0.00007 0.06260 0.03981 36 2S -0.03037 0.00017 -0.00024 0.18644 0.10248 37 4 C 1S 0.00216 -0.00002 0.00000 -0.06334 0.02659 38 2S -0.40263 0.00027 0.00016 0.41295 -0.56196 39 2PX 0.14278 -0.00014 0.00017 -0.79474 0.03941 40 2PY 0.00029 -0.72489 -0.15506 0.00033 -0.00008 41 2PZ -0.79283 -0.00039 -0.00009 -0.38938 0.22247 42 3S 1.34772 0.00005 -0.00099 0.28470 1.90955 43 3PX -0.85390 0.00006 -0.00048 1.95958 0.68476 44 3PY -0.00102 1.39059 -0.23257 -0.00012 0.00010 45 3PZ 2.17346 -0.00025 0.00074 -0.17642 -0.26955 46 4XX -0.03116 0.00001 0.00002 -0.07449 -0.03431 47 4YY -0.02404 0.00000 0.00002 0.05955 -0.05295 48 4ZZ 0.05973 0.00001 -0.00002 0.00259 0.10817 49 4XY 0.00003 -0.02668 -0.00141 0.00009 0.00000 50 4XZ -0.04936 -0.00001 0.00000 -0.14918 0.00629 51 4YZ -0.00006 0.01061 -0.01914 0.00003 -0.00011 52 5 O 1S 0.01379 0.00003 -0.00001 0.03079 -0.00995 53 2S -0.05563 -0.00005 -0.00015 -0.11966 0.05633 54 2PX 0.07513 -0.00003 -0.00007 -0.38244 0.09856 55 2PY 0.00010 -0.18564 -0.09916 0.00013 -0.00004 56 2PZ -0.18945 -0.00012 -0.00002 -0.17081 0.23355 57 3S 0.03554 -0.00053 0.00060 0.48636 -0.21681 58 3PX 0.06088 -0.00034 0.00026 -0.21168 -0.14485 59 3PY 0.00018 -0.14112 0.12791 -0.00003 -0.00005 60 3PZ -0.36253 -0.00015 0.00008 0.08069 -0.06945 61 4XX 0.03646 0.00000 -0.00002 0.05802 -0.02587 62 4YY -0.00427 0.00002 -0.00003 -0.06028 0.04724 63 4ZZ -0.04311 0.00000 -0.00008 0.05842 -0.04549 64 4XY -0.00002 -0.03912 0.02056 -0.00007 0.00004 65 4XZ 0.01372 -0.00002 -0.00001 0.13447 -0.06203 66 4YZ 0.00002 -0.01978 -0.02752 -0.00008 0.00007 67 6 O 1S 0.00970 0.00000 0.00000 -0.00599 -0.00528 68 2S 0.13979 -0.00004 -0.00008 -0.06038 0.07831 69 2PX 0.02915 -0.00002 -0.00008 0.01920 -0.44201 70 2PY 0.00009 -0.09986 0.13903 0.00013 0.00030 71 2PZ -0.14405 -0.00005 0.00011 -0.16138 -0.39224 72 3S -1.39405 0.00054 -0.00012 0.21761 -0.41668 73 3PX -0.05130 0.00005 0.00012 -0.22799 0.01634 74 3PY -0.00038 -0.16175 -0.07672 0.00003 -0.00050 75 3PZ 0.50276 -0.00027 0.00003 -0.02464 0.73060 76 4XX 0.06121 0.00000 -0.00002 -0.05094 -0.11897 77 4YY 0.11776 -0.00007 -0.00004 -0.02224 0.08336 78 4ZZ -0.10701 0.00005 -0.00001 -0.01066 -0.00637 79 4XY -0.00005 -0.03833 0.00059 -0.00002 0.00001 80 4XZ 0.07383 -0.00003 0.00001 0.04242 0.00632 81 4YZ 0.00017 0.02368 0.01219 -0.00001 0.00006 82 7 H 1S -0.06302 0.00004 0.00000 -0.07630 -0.70538 83 2S -0.41715 0.00010 -0.00010 0.37317 0.59788 84 8 Cl 1S 0.00772 -0.01567 -0.02031 0.00108 0.00538 85 2S -0.00098 -0.00315 -0.00261 0.00856 0.00189 86 2PX 0.03592 -0.06615 0.04372 -0.01664 0.02144 87 2PY -0.00927 0.00779 0.06191 0.00772 0.00382 88 2PZ -0.01739 0.00333 -0.00146 0.01064 0.00573 89 3S 0.18044 -0.37399 -0.50502 0.04312 0.13364 90 3PX -0.15045 0.29881 -0.19595 0.05196 -0.09766 91 3PY 0.03676 -0.06539 -0.21432 -0.01969 -0.01016 92 3PZ 0.07251 -0.01398 -0.00044 -0.03785 -0.02194 93 4S -0.35822 0.50534 1.68751 -0.13023 -0.28730 94 4PX 0.24102 -0.46041 -0.25753 -0.02299 0.13910 95 4PY -0.13274 0.14842 0.87603 -0.03627 -0.09025 96 4PZ -0.03115 0.08570 -0.37993 0.00888 0.03478 97 5XX 0.05545 -0.17359 -0.07461 0.07634 0.14471 98 5YY -0.03228 -0.11996 0.08373 0.03716 0.06173 99 5ZZ 0.02209 0.16911 -0.08573 -0.07890 -0.16935 100 5XY -0.05612 0.16954 -0.03517 -0.06972 -0.05562 101 5XZ -0.07225 0.01665 -0.17500 -0.08735 -0.12901 102 5YZ -0.03545 -0.03074 0.05511 0.04800 -0.03904 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.76740 0.79514 0.80298 0.82630 0.84904 1 1 Cl 1S 0.00607 0.00086 -0.00054 0.00107 -0.00111 2 2S 0.00801 0.00743 0.00123 0.00326 -0.00064 3 2PX 0.02231 0.00006 0.03125 0.00542 0.00837 4 2PY -0.01375 -0.02084 -0.01341 -0.00896 0.00068 5 2PZ 0.01179 -0.00454 -0.02009 0.00385 0.00221 6 3S 0.16910 0.03662 -0.01367 0.03407 -0.03014 7 3PX -0.10223 -0.00100 -0.12896 -0.02215 -0.03726 8 3PY 0.05740 0.08314 0.04694 0.03518 -0.00629 9 3PZ -0.04617 0.00865 0.07238 -0.01511 -0.01173 10 4S -0.51923 -0.20497 0.12829 -0.10525 0.14133 11 4PX 0.17316 0.05958 0.10446 0.05483 0.00102 12 4PY 0.18637 0.02571 -0.12546 0.00484 -0.05377 13 4PZ 0.14516 -0.04762 -0.11155 0.03626 -0.01895 14 5XX 0.21406 -0.20660 -0.30610 -0.03821 0.41831 15 5YY 0.03642 -0.02106 0.08256 0.17472 0.02876 16 5ZZ -0.20906 0.25372 0.23433 -0.12580 -0.44884 17 5XY 0.00379 0.22469 -0.23804 0.00756 -0.40964 18 5XZ -0.15849 -0.02538 0.00792 -0.08290 0.08361 19 5YZ 0.21254 0.07919 0.46627 0.03034 0.18103 20 2 C 1S 0.00507 -0.01699 0.00001 0.00115 0.00000 21 2S -0.15515 0.27575 -0.00038 -0.14868 0.00009 22 2PX -0.23992 -0.10878 -0.00002 -0.02818 -0.00003 23 2PY -0.00018 0.00014 0.07888 -0.00006 0.13546 24 2PZ -0.07337 -0.66106 0.00046 -0.03856 0.00003 25 3S -0.61735 -0.53194 0.00055 0.15767 -0.00013 26 3PX 1.30751 -0.00582 0.00054 0.01806 0.00007 27 3PY 0.00060 -0.00038 -0.32617 0.00001 -0.25263 28 3PZ -0.02760 1.04544 -0.00080 -0.00879 0.00001 29 4XX -0.08608 0.06778 -0.00014 0.04525 0.00001 30 4YY 0.04515 0.11370 0.00004 -0.00555 0.00000 31 4ZZ -0.00053 -0.12578 0.00004 -0.04068 0.00000 32 4XY -0.00008 0.00010 0.15563 0.00007 -0.03454 33 4XZ 0.00683 -0.01234 0.00007 0.09610 -0.00002 34 4YZ 0.00005 -0.00005 -0.14017 0.00000 -0.01790 35 3 H 1S 0.01270 -0.79181 0.00056 -0.13608 -0.00001 36 2S -0.06679 1.48366 -0.00117 0.12035 0.00006 37 4 C 1S -0.01626 0.01406 0.00000 -0.04209 -0.00001 38 2S -0.79181 0.01473 -0.00002 -0.63353 0.00004 39 2PX -0.33158 -0.02094 -0.00017 0.19753 0.00002 40 2PY 0.00002 -0.00017 -0.17235 -0.00020 0.04212 41 2PZ 0.11693 0.02348 -0.00011 0.17290 0.00001 42 3S 2.67076 -0.14486 0.00087 0.00354 -0.00009 43 3PX 1.00559 -0.31282 0.00040 0.11570 -0.00009 44 3PY 0.00023 0.00005 0.33052 0.00005 0.11107 45 3PZ -0.59887 0.17573 -0.00046 0.18457 -0.00012 46 4XX -0.00561 0.03262 0.00004 -0.13399 -0.00001 47 4YY -0.03241 -0.01414 -0.00006 0.04622 0.00001 48 4ZZ -0.05647 0.02832 0.00005 -0.10769 -0.00002 49 4XY -0.00005 -0.00004 -0.05360 0.00005 0.00584 50 4XZ 0.10829 -0.03526 0.00009 -0.16673 -0.00002 51 4YZ 0.00001 -0.00001 0.02485 0.00013 -0.00381 52 5 O 1S 0.00730 -0.00487 0.00001 -0.01754 0.00000 53 2S -0.10145 -0.05950 -0.00033 0.41090 0.00012 54 2PX 0.06777 -0.02218 0.00024 -0.47692 -0.00003 55 2PY -0.00001 -0.00019 -0.28029 0.00002 0.08705 56 2PZ 0.25061 0.11776 0.00007 -0.33323 -0.00006 57 3S -0.30995 0.12144 0.00010 -0.22755 -0.00030 58 3PX -0.37784 0.11671 -0.00063 0.99469 0.00002 59 3PY 0.00006 0.00019 0.21736 -0.00032 -0.12714 60 3PZ -0.29671 -0.16894 -0.00024 0.77187 0.00005 61 4XX -0.10184 -0.04085 -0.00013 0.16953 0.00005 62 4YY 0.01647 -0.03200 -0.00009 0.14701 0.00004 63 4ZZ -0.04536 -0.00988 -0.00014 0.18041 0.00005 64 4XY 0.00002 -0.00002 -0.01430 -0.00002 0.00469 65 4XZ -0.02749 -0.00527 -0.00004 0.01996 0.00002 66 4YZ 0.00004 0.00000 0.00926 -0.00001 0.00064 67 6 O 1S 0.01694 0.00822 -0.00001 -0.00328 0.00000 68 2S -0.06353 -0.24908 0.00015 -0.13845 -0.00004 69 2PX 0.22659 -0.09951 -0.00013 0.13323 -0.00002 70 2PY 0.00006 -0.00026 -0.13020 -0.00017 0.22755 71 2PZ 0.06172 -0.10132 -0.00007 0.04605 0.00015 72 3S -0.05624 0.29253 -0.00007 0.20753 0.00019 73 3PX -0.16810 0.12002 0.00016 -0.15879 0.00010 74 3PY -0.00006 0.00016 0.06757 0.00015 -0.28293 75 3PZ -0.05830 0.21132 -0.00007 -0.06401 -0.00025 76 4XX 0.09976 -0.02976 0.00002 -0.03854 -0.00001 77 4YY -0.02537 -0.08262 0.00004 -0.01639 -0.00002 78 4ZZ -0.05510 -0.09920 0.00004 -0.03931 -0.00002 79 4XY 0.00004 -0.00001 -0.02768 -0.00004 0.00482 80 4XZ -0.04577 0.00443 -0.00005 0.03740 0.00001 81 4YZ 0.00002 0.00001 -0.00910 0.00001 -0.00720 82 7 H 1S 0.58541 0.14418 -0.00003 0.00270 0.00004 83 2S -0.48266 -0.24636 0.00026 -0.14493 0.00001 84 8 Cl 1S 0.00607 0.00087 0.00054 0.00106 0.00111 85 2S 0.00800 0.00743 -0.00124 0.00326 0.00064 86 2PX 0.02236 0.00000 -0.03121 0.00538 -0.00837 87 2PY 0.01378 0.02082 -0.01346 0.00896 0.00068 88 2PZ 0.01179 -0.00451 0.02009 0.00388 -0.00220 89 3S 0.16896 0.03669 0.01383 0.03395 0.03012 90 3PX -0.10240 -0.00077 0.12880 -0.02197 0.03725 91 3PY -0.05751 -0.08303 0.04713 -0.03518 -0.00629 92 3PZ -0.04617 0.00852 -0.07236 -0.01523 0.01172 93 4S -0.51877 -0.20522 -0.12858 -0.10506 -0.14129 94 4PX 0.17331 0.05945 -0.10423 0.05461 -0.00099 95 4PY -0.18608 -0.02589 -0.12575 -0.00480 -0.05373 96 4PZ 0.14501 -0.04750 0.11165 0.03638 0.01893 97 5XX 0.21358 -0.20589 0.30689 -0.03799 -0.41801 98 5YY 0.03675 -0.02137 -0.08298 0.17464 -0.02947 99 5ZZ -0.20893 0.25331 -0.23471 -0.12596 0.44925 100 5XY -0.00336 -0.22509 -0.23738 -0.00772 -0.41004 101 5XZ -0.15848 -0.02546 -0.00841 -0.08284 -0.08400 102 5YZ -0.21272 -0.07872 0.46613 -0.02980 0.18082 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.86057 0.86486 0.90083 0.90253 0.93658 1 1 Cl 1S 0.00195 0.00176 -0.00282 0.00087 -0.00171 2 2S 0.00054 0.00115 0.00103 -0.00219 0.01245 3 2PX -0.01787 -0.00232 -0.02265 0.00076 -0.00863 4 2PY 0.01242 -0.00021 -0.00190 0.00499 -0.02813 5 2PZ -0.00975 -0.00452 0.02392 -0.02969 -0.00205 6 3S 0.05205 0.04576 -0.07276 0.01540 -0.00617 7 3PX 0.07918 0.00795 0.09296 -0.00215 0.03876 8 3PY -0.04539 0.00311 -0.00098 -0.02196 0.13512 9 3PZ 0.04330 0.01622 -0.10758 0.12525 0.01733 10 4S -0.22497 -0.13851 0.18543 0.01434 -0.33117 11 4PX -0.03506 0.00699 -0.15093 -0.02680 -0.00587 12 4PY 0.15642 0.05979 -0.07432 0.01067 0.09747 13 4PZ -0.00122 -0.03153 0.04259 -0.18461 0.07097 14 5XX 0.20160 0.11953 0.35310 0.14925 -0.12649 15 5YY -0.15478 0.22982 -0.09280 -0.07600 0.08268 16 5ZZ -0.04608 -0.33837 -0.25224 -0.07113 0.03899 17 5XY 0.21038 -0.14760 -0.10486 0.10023 0.28776 18 5XZ -0.51862 0.52170 -0.10829 0.26198 0.22626 19 5YZ 0.33232 -0.04414 0.14981 0.16289 -0.02764 20 2 C 1S 0.00000 0.01317 -0.00034 -0.00001 0.01804 21 2S 0.00012 0.06089 0.51843 0.00175 -0.70347 22 2PX 0.00004 -0.12470 0.11601 0.00053 -0.26032 23 2PY -0.18928 0.00003 0.00039 -0.07761 0.00003 24 2PZ -0.00007 -0.22751 -0.37066 -0.00126 -0.09321 25 3S -0.00037 -0.34514 -1.20673 -0.00412 0.15776 26 3PX -0.00003 0.19378 -0.26163 -0.00100 1.15154 27 3PY 0.38537 -0.00002 -0.00002 -0.05794 -0.00027 28 3PZ 0.00009 0.40202 0.77249 0.00267 -0.09355 29 4XX -0.00001 0.01945 0.08181 0.00025 -0.13158 30 4YY 0.00001 0.08541 0.06305 0.00021 0.07055 31 4ZZ 0.00001 -0.06429 -0.07209 -0.00023 0.00461 32 4XY 0.00615 -0.00003 -0.00023 0.06353 -0.00001 33 4XZ -0.00001 0.01541 -0.04045 -0.00016 -0.01487 34 4YZ 0.03446 0.00003 -0.00002 0.01213 0.00002 35 3 H 1S 0.00000 -0.17857 -0.40069 -0.00137 0.06255 36 2S 0.00010 0.60195 1.22660 0.00414 -0.36922 37 4 C 1S 0.00001 0.00936 -0.00303 -0.00002 -0.02736 38 2S 0.00003 0.01964 0.34377 0.00129 -0.40965 39 2PX -0.00002 -0.01212 0.10118 0.00028 -0.21278 40 2PY 0.07445 0.00005 -0.00022 0.06955 0.00005 41 2PZ 0.00002 -0.07824 -0.07340 -0.00032 -0.02756 42 3S 0.00047 0.59361 -1.17491 -0.00472 0.90768 43 3PX 0.00008 -0.17571 0.08226 0.00058 1.24609 44 3PY -0.15667 -0.00022 0.00092 -0.17340 0.00051 45 3PZ 0.00018 0.25900 -0.25847 -0.00135 -0.73317 46 4XX 0.00001 0.01155 0.02759 0.00009 -0.07010 47 4YY 0.00001 -0.00663 -0.01257 -0.00003 0.05629 48 4ZZ 0.00003 0.05736 -0.06061 -0.00029 -0.11862 49 4XY 0.00482 -0.00001 0.00029 -0.07184 -0.00004 50 4XZ 0.00003 0.01083 -0.03260 -0.00015 0.05083 51 4YZ -0.01269 -0.00005 0.00004 -0.00109 0.00015 52 5 O 1S 0.00000 0.00843 -0.00495 -0.00001 0.00217 53 2S 0.00005 0.14144 -0.00490 0.00002 0.03725 54 2PX 0.00002 0.04993 0.14048 0.00059 0.09954 55 2PY 0.14862 0.00005 -0.00129 0.41353 -0.00019 56 2PZ 0.00014 0.01262 -0.18899 -0.00060 -0.09173 57 3S -0.00013 -0.42372 0.25814 0.00092 -0.03525 58 3PX -0.00009 -0.13976 -0.08060 -0.00047 -0.28344 59 3PY -0.14057 0.00007 0.00134 -0.45870 0.00011 60 3PZ -0.00023 -0.17668 0.30687 0.00106 0.26694 61 4XX 0.00001 0.03369 0.01565 0.00010 0.02657 62 4YY 0.00002 0.04773 -0.04543 -0.00020 0.02877 63 4ZZ 0.00000 0.03922 0.02815 0.00016 0.00137 64 4XY 0.01290 -0.00001 0.00003 -0.00761 -0.00001 65 4XZ 0.00001 0.00794 0.00639 0.00004 0.01619 66 4YZ -0.00357 0.00001 -0.00018 0.03552 0.00002 67 6 O 1S 0.00001 0.00778 -0.00506 -0.00003 -0.00241 68 2S 0.00003 -0.22736 0.40786 0.00173 0.48197 69 2PX 0.00011 0.02009 -0.06403 -0.00040 -0.23006 70 2PY 0.03360 0.00000 0.00258 -0.68853 0.00006 71 2PZ -0.00008 -0.18412 0.37977 0.00118 0.39016 72 3S -0.00029 0.16239 -0.45573 -0.00189 -0.73130 73 3PX -0.00022 -0.08641 0.06548 0.00047 0.19045 74 3PY -0.00284 -0.00011 -0.00305 0.84737 0.00011 75 3PZ 0.00028 0.39829 -0.69517 -0.00253 -0.79393 76 4XX 0.00002 -0.03225 0.08866 0.00037 0.10688 77 4YY 0.00002 -0.05050 0.11623 0.00048 0.18179 78 4ZZ 0.00000 -0.10831 0.16846 0.00073 0.15788 79 4XY 0.01099 0.00001 0.00008 -0.02032 0.00002 80 4XZ 0.00000 -0.00293 0.02524 0.00009 -0.02409 81 4YZ 0.00348 0.00005 -0.00012 0.01896 -0.00001 82 7 H 1S 0.00001 0.10353 -0.28371 -0.00121 -0.28486 83 2S -0.00015 -0.35166 0.60753 0.00272 0.89729 84 8 Cl 1S -0.00195 0.00176 -0.00281 -0.00089 -0.00170 85 2S -0.00054 0.00115 0.00102 0.00219 0.01245 86 2PX 0.01786 -0.00231 -0.02265 -0.00094 -0.00862 87 2PY 0.01243 0.00021 0.00185 0.00497 0.02813 88 2PZ 0.00976 -0.00451 0.02370 0.02984 -0.00203 89 3S -0.05209 0.04580 -0.07269 -0.01600 -0.00601 90 3PX -0.07911 0.00792 0.09293 0.00292 0.03876 91 3PY -0.04541 -0.00312 0.00120 -0.02182 -0.13515 92 3PZ -0.04333 0.01619 -0.10665 -0.12595 0.01722 93 4S 0.22508 -0.13857 0.18559 -0.01288 -0.33185 94 4PX 0.03489 0.00707 -0.15115 0.02560 -0.00549 95 4PY 0.15646 -0.05978 0.07419 0.01105 -0.09774 96 4PZ 0.00127 -0.03152 0.04125 0.18483 0.07120 97 5XX -0.20189 0.11918 0.35411 -0.14670 -0.12635 98 5YY 0.15478 0.22995 -0.09312 0.07511 0.08265 99 5ZZ 0.04637 -0.33815 -0.25291 0.06950 0.03888 100 5XY 0.20993 0.14715 0.10449 0.10111 -0.28768 101 5XZ 0.51878 0.52143 -0.10609 -0.26291 0.22589 102 5YZ 0.33286 0.04466 -0.15095 0.16153 0.02796 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96039 1.00096 1.01373 1.02955 1.06270 1 1 Cl 1S -0.00384 0.00136 -0.00711 -0.01540 -0.01700 2 2S 0.00860 0.00447 0.00238 0.00262 -0.00488 3 2PX 0.00437 -0.00005 -0.02219 -0.00949 -0.02968 4 2PY -0.04714 -0.00137 -0.01956 -0.04868 -0.03568 5 2PZ 0.00215 0.03334 -0.00353 0.00116 -0.00759 6 3S -0.06818 0.03491 -0.17319 -0.39198 -0.44848 7 3PX -0.00440 -0.01169 0.10672 0.03974 0.14910 8 3PY 0.23209 -0.01323 0.09655 0.22013 0.17452 9 3PZ -0.00163 -0.15418 0.01769 -0.00033 0.03843 10 4S -0.45540 -0.01550 0.21818 0.81491 0.80758 11 4PX 0.29237 -0.14350 -0.18504 -0.18659 -0.39641 12 4PY -0.04151 -0.00081 -0.14380 -0.60146 -0.46063 13 4PZ 0.22501 0.26446 -0.02214 -0.13493 -0.11402 14 5XX -0.23469 0.13920 0.04617 -0.18868 0.14530 15 5YY 0.50244 -0.08473 0.02993 0.25994 0.07112 16 5ZZ -0.29444 -0.00749 -0.10263 -0.09753 -0.27420 17 5XY -0.15226 0.22483 0.22140 0.24390 0.26176 18 5XZ -0.23501 0.00713 -0.06561 0.20439 0.13843 19 5YZ -0.12116 -0.39308 0.10728 0.19137 0.10802 20 2 C 1S -0.00001 0.02263 0.01385 -0.00004 0.00000 21 2S -0.00069 0.75832 -0.36393 -0.00107 0.00025 22 2PX 0.00004 -0.08332 -0.08864 0.00023 0.00057 23 2PY -0.50197 -0.00080 -0.00026 -0.22709 -0.18497 24 2PZ -0.00012 -0.02448 0.04503 -0.00002 -0.00013 25 3S 0.00168 -2.64281 0.29549 0.00406 -0.00037 26 3PX -0.00060 1.38655 -0.05296 -0.00225 -0.00220 27 3PY 1.43577 0.00030 0.00067 -0.64464 -0.17137 28 3PZ 0.00025 -0.30286 0.02810 0.00051 0.00043 29 4XX -0.00006 -0.01243 -0.02355 -0.00003 0.00001 30 4YY -0.00003 0.08575 0.04835 -0.00010 0.00005 31 4ZZ 0.00002 -0.00899 -0.03149 0.00007 0.00001 32 4XY -0.01684 0.00028 -0.00007 0.14321 0.09444 33 4XZ -0.00005 0.00225 0.03470 0.00002 0.00013 34 4YZ -0.00409 0.00016 0.00002 0.08940 0.08195 35 3 H 1S 0.00011 -0.10966 0.06287 0.00024 -0.00004 36 2S -0.00060 0.49199 -0.12013 -0.00069 0.00063 37 4 C 1S -0.00001 -0.00705 0.00877 0.00002 0.00003 38 2S -0.00005 -0.39280 0.35473 0.00067 0.00029 39 2PX -0.00007 0.03838 0.08667 -0.00003 -0.00019 40 2PY -0.02025 -0.00010 -0.00014 -0.12734 0.32723 41 2PZ -0.00010 0.09789 0.18266 -0.00025 0.00002 42 3S -0.00157 3.05122 -0.46504 -0.00484 -0.00136 43 3PX 0.00003 1.14020 -0.18097 -0.00210 -0.00030 44 3PY -0.45072 0.00037 0.00027 0.75645 -1.03781 45 3PZ 0.00013 -0.05357 -0.67839 0.00044 0.00007 46 4XX 0.00002 -0.02501 -0.08992 0.00004 -0.00006 47 4YY 0.00008 0.00092 -0.02222 -0.00003 -0.00005 48 4ZZ -0.00021 0.06173 0.16836 -0.00002 0.00017 49 4XY 0.07445 -0.00009 0.00007 -0.04864 0.00513 50 4XZ 0.00005 0.03388 -0.02867 -0.00007 0.00011 51 4YZ -0.05345 0.00004 -0.00020 0.05155 0.08268 52 5 O 1S -0.00002 0.00552 0.00070 0.00000 0.00001 53 2S -0.00031 0.19917 -0.03936 -0.00025 0.00032 54 2PX -0.00023 0.08627 0.40251 -0.00020 0.00043 55 2PY 0.06525 0.00020 0.00050 0.39648 -0.63914 56 2PZ 0.00028 0.06447 -0.51614 0.00016 -0.00063 57 3S 0.00110 -0.56821 -0.11055 0.00060 -0.00035 58 3PX 0.00054 -0.31643 -0.62743 0.00054 -0.00072 59 3PY 0.03800 -0.00032 -0.00069 -0.67541 1.07825 60 3PZ -0.00014 -0.09340 0.80768 -0.00034 0.00080 61 4XX -0.00007 0.00153 0.05709 0.00001 0.00017 62 4YY -0.00010 0.12138 -0.00236 -0.00018 0.00003 63 4ZZ -0.00009 0.02291 -0.08579 0.00000 0.00003 64 4XY 0.01912 0.00002 0.00004 0.01948 -0.04956 65 4XZ 0.00001 -0.01579 -0.01161 0.00005 0.00001 66 4YZ -0.03707 0.00008 0.00003 0.02130 -0.02225 67 6 O 1S -0.00001 0.01616 0.00559 -0.00003 0.00000 68 2S 0.00009 0.35575 -0.11172 -0.00068 -0.00017 69 2PX -0.00033 0.52034 0.08236 -0.00072 -0.00004 70 2PY -0.29052 0.00043 0.00003 0.45592 -0.08262 71 2PZ 0.00019 -0.09837 -0.26397 0.00028 -0.00010 72 3S -0.00012 -1.02120 0.59647 0.00194 0.00018 73 3PX 0.00048 -0.99360 -0.00501 0.00149 -0.00015 74 3PY 0.46234 -0.00092 -0.00006 -0.77035 0.27703 75 3PZ -0.00053 0.53688 0.45186 -0.00111 0.00033 76 4XX 0.00000 0.03638 0.02159 -0.00010 -0.00006 77 4YY 0.00000 0.17288 -0.15477 -0.00023 0.00000 78 4ZZ 0.00008 0.10090 0.02836 -0.00028 -0.00008 79 4XY 0.02616 0.00011 0.00001 0.07027 0.02462 80 4XZ 0.00003 -0.05899 0.00618 0.00013 -0.00003 81 4YZ 0.04831 -0.00002 -0.00009 -0.07851 0.00011 82 7 H 1S -0.00021 -0.07383 0.28766 0.00019 -0.00008 83 2S 0.00067 -0.28741 -0.46026 0.00024 -0.00020 84 8 Cl 1S 0.00383 0.00141 -0.00711 0.01539 0.01700 85 2S -0.00860 0.00444 0.00237 -0.00263 0.00485 86 2PX -0.00436 -0.00001 -0.02220 0.00951 0.02972 87 2PY -0.04713 0.00114 0.01952 -0.04867 -0.03571 88 2PZ -0.00221 0.03339 -0.00353 -0.00129 0.00758 89 3S 0.06810 0.03632 -0.17324 0.39184 0.44845 90 3PX 0.00437 -0.01187 0.10676 -0.03981 -0.14934 91 3PY 0.23201 0.01433 -0.09636 0.22004 0.17467 92 3PZ 0.00193 -0.15439 0.01771 0.00092 -0.03839 93 4S 0.45520 -0.01762 0.21884 -0.81480 -0.80652 94 4PX -0.29232 -0.14321 -0.18545 0.18745 0.39705 95 4PY -0.04177 -0.00143 0.14383 -0.60130 -0.45978 96 4PZ -0.22525 0.26496 -0.02239 0.13374 0.11336 97 5XX 0.23482 0.14027 0.04670 0.18782 -0.14641 98 5YY -0.50248 -0.08668 0.02942 -0.25952 -0.07022 99 5ZZ 0.29428 -0.00648 -0.10265 0.09784 0.27442 100 5XY -0.15172 -0.22392 -0.22155 0.24503 0.26253 101 5XZ 0.23524 0.00594 -0.06537 -0.20436 -0.13875 102 5YZ -0.12175 0.39380 -0.10738 0.18985 0.10696 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.10789 1.12736 1.25280 1.35661 1.37867 1 1 Cl 1S 0.00931 -0.00690 0.00871 -0.00278 0.00467 2 2S 0.01282 0.00126 0.01044 0.02894 0.00017 3 2PX 0.02072 -0.02082 0.01242 -0.02521 0.00454 4 2PY -0.00293 -0.02082 0.01392 -0.03654 0.00804 5 2PZ 0.00840 -0.01479 -0.01316 0.00288 -0.00410 6 3S 0.27637 -0.16369 0.26015 0.01295 0.13088 7 3PX -0.09139 0.12984 -0.06760 0.12498 -0.02188 8 3PY 0.00272 0.11808 -0.07127 0.17467 -0.03682 9 3PZ -0.03318 0.07049 0.03222 0.00397 0.01858 10 4S -0.93727 -0.05153 -0.47511 -0.77177 -0.31906 11 4PX 0.24202 -0.24401 0.21554 0.17785 0.12479 12 4PY 0.59550 0.09065 0.20454 0.43161 0.18222 13 4PZ 0.12306 0.04692 0.32937 0.06750 0.03421 14 5XX 0.22616 0.32638 0.02460 0.06845 -0.01408 15 5YY -0.46518 -0.20868 0.12234 -0.22318 -0.02498 16 5ZZ 0.27014 -0.17412 -0.12838 0.14790 0.02860 17 5XY -0.19049 0.26807 -0.08427 -0.16239 -0.06053 18 5XZ 0.15089 0.02824 -0.17886 0.04134 -0.03053 19 5YZ -0.11850 -0.09270 -0.42635 0.05951 -0.01298 20 2 C 1S -0.04605 -0.01129 -0.07553 -0.08762 0.00010 21 2S 0.16574 -0.67850 -0.55842 -1.30435 0.00147 22 2PX -0.12953 -0.33322 0.12153 0.01813 -0.00001 23 2PY -0.00010 -0.00010 -0.00016 0.00012 -0.03418 24 2PZ -0.13271 0.09387 0.35748 -0.30091 0.00036 25 3S -0.36858 2.47615 1.97544 3.00110 -0.00356 26 3PX 1.68144 0.23550 0.03979 0.10264 -0.00023 27 3PY -0.00006 -0.00092 0.00078 -0.00006 0.35424 28 3PZ 1.00222 -0.17689 -1.75539 1.00763 -0.00132 29 4XX -0.07457 0.04385 0.05173 -0.02548 0.00004 30 4YY -0.07775 -0.08033 -0.06135 -0.18541 0.00013 31 4ZZ 0.04309 -0.01724 -0.13652 0.03353 0.00003 32 4XY 0.00004 0.00016 0.00015 -0.00003 -0.05883 33 4XZ -0.10731 -0.09621 -0.01801 0.02173 -0.00002 34 4YZ 0.00000 0.00010 -0.00012 0.00006 0.06570 35 3 H 1S 0.00055 0.03569 -0.61543 -0.19159 0.00018 36 2S 0.56572 -0.72348 -0.90734 0.05849 -0.00022 37 4 C 1S -0.03708 0.01206 -0.00472 0.01065 -0.00001 38 2S -0.56694 0.60054 -0.21705 -0.13121 0.00013 39 2PX -0.24156 0.32727 -0.13950 -0.03172 0.00004 40 2PY 0.00004 0.00046 -0.00006 -0.00004 -0.00637 41 2PZ 0.11611 0.01217 0.04442 -0.03758 0.00006 42 3S 1.60147 -1.96876 -0.84151 -1.91296 0.00228 43 3PX 0.87509 -1.37732 0.92330 0.55732 -0.00047 44 3PY 0.00042 -0.00127 -0.00012 0.00010 -0.11200 45 3PZ -1.40894 0.11843 0.58369 -0.18477 0.00022 46 4XX -0.06226 0.13998 0.02401 -0.00981 -0.00002 47 4YY 0.03391 -0.09332 -0.05914 -0.08514 -0.00050 48 4ZZ -0.03196 -0.04258 -0.01688 0.06760 0.00054 49 4XY 0.00011 0.00007 -0.00018 0.00029 0.21026 50 4XZ -0.04244 -0.12219 -0.04357 -0.02890 0.00016 51 4YZ 0.00010 0.00008 0.00004 0.00047 0.55851 52 5 O 1S 0.00718 -0.01246 -0.02950 -0.02789 0.00003 53 2S -0.15409 -0.29162 -0.25883 -0.35664 0.00045 54 2PX -0.08083 -0.31706 0.21997 0.06032 -0.00002 55 2PY -0.00012 -0.00068 0.00008 0.00015 0.12263 56 2PZ -0.30448 0.20787 -0.07498 -0.02118 0.00012 57 3S -0.22788 0.58588 1.39878 1.39816 -0.00158 58 3PX -0.11350 0.79809 -0.07809 0.11460 -0.00022 59 3PY 0.00019 0.00122 -0.00040 -0.00015 0.10937 60 3PZ 0.60235 -0.31416 0.41437 0.40703 -0.00040 61 4XX -0.02642 -0.12529 0.00415 -0.00389 0.00004 62 4YY 0.07382 -0.11371 -0.20470 -0.25787 0.00045 63 4ZZ -0.08850 0.00371 -0.05815 -0.03076 -0.00014 64 4XY -0.00005 -0.00006 0.00005 -0.00025 -0.32424 65 4XZ 0.00015 -0.02421 -0.05372 -0.09828 -0.00009 66 4YZ 0.00008 -0.00010 -0.00003 -0.00035 -0.16079 67 6 O 1S 0.00382 -0.01015 -0.01164 -0.05542 0.00006 68 2S 0.09305 -0.09877 -0.43316 -0.71358 0.00076 69 2PX -0.25023 -0.08190 -0.22004 0.44657 -0.00044 70 2PY 0.00007 -0.00007 -0.00006 -0.00009 -0.09222 71 2PZ -0.11029 -0.00716 0.18821 0.05564 -0.00008 72 3S 0.11510 0.46126 0.74522 2.24028 -0.00246 73 3PX 0.50322 0.50249 0.32863 -1.33599 0.00135 74 3PY 0.00007 0.00039 0.00011 0.00015 -0.00141 75 3PZ -0.03655 -0.15372 -0.45026 -0.34458 0.00036 76 4XX 0.10548 0.00475 -0.06317 -0.32899 0.00034 77 4YY -0.06098 -0.13691 -0.08998 -0.06381 0.00053 78 4ZZ 0.04179 0.01571 -0.17118 -0.19810 -0.00025 79 4XY 0.00005 -0.00003 -0.00008 0.00035 0.19090 80 4XZ 0.02187 0.10085 0.08384 -0.07803 0.00021 81 4YZ -0.00007 -0.00012 -0.00003 -0.00032 -0.41489 82 7 H 1S 0.20125 0.11408 0.09530 -0.56256 0.00061 83 2S 0.27987 0.01219 0.06006 -0.50517 0.00051 84 8 Cl 1S 0.00932 -0.00685 0.00872 -0.00280 -0.00467 85 2S 0.01283 0.00129 0.01042 0.02894 -0.00024 86 2PX 0.02072 -0.02078 0.01248 -0.02525 -0.00450 87 2PY 0.00291 0.02074 -0.01395 0.03656 0.00794 88 2PZ 0.00839 -0.01479 -0.01317 0.00292 0.00409 89 3S 0.27669 -0.16244 0.26048 0.01251 -0.13100 90 3PX -0.09142 0.12962 -0.06787 0.12521 0.02166 91 3PY -0.00263 -0.11770 0.07140 -0.17480 -0.03639 92 3PZ -0.03312 0.07046 0.03229 0.00380 -0.01858 93 4S -0.93807 -0.05448 -0.47517 -0.77114 0.32106 94 4PX 0.24257 -0.24264 0.21585 0.17782 -0.12543 95 4PY -0.59591 -0.09227 -0.20466 -0.43105 0.18327 96 4PZ 0.12286 0.04731 0.32907 0.06747 -0.03433 97 5XX 0.22606 0.32620 0.02444 0.06827 0.01397 98 5YY -0.46521 -0.20894 0.12207 -0.22284 0.02548 99 5ZZ 0.27030 -0.17355 -0.12794 0.14775 -0.02899 100 5XY 0.19109 -0.26701 0.08433 0.16239 -0.06098 101 5XZ 0.15086 0.02769 -0.17894 0.04143 0.03042 102 5YZ 0.11840 0.09301 0.42619 -0.05963 -0.01281 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.39693 1.54882 1.61339 1.69573 1.69736 1 1 Cl 1S -0.00189 -0.00048 -0.00168 -0.00592 0.00387 2 2S 0.01613 0.03000 0.00061 0.01968 -0.00163 3 2PX -0.01682 -0.01917 -0.01618 -0.01848 0.01355 4 2PY -0.01446 -0.03054 0.01549 -0.02275 0.00767 5 2PZ -0.00121 -0.00410 -0.00305 -0.01465 -0.00875 6 3S -0.01410 0.07336 -0.05028 -0.11986 0.10307 7 3PX 0.08053 0.08257 0.04899 0.08949 -0.05827 8 3PY 0.06466 0.14769 -0.06468 0.10275 -0.04449 9 3PZ -0.01062 0.01583 0.00591 0.06024 0.02874 10 4S -0.34157 -0.73541 0.30181 -0.15166 -0.08104 11 4PX 0.03848 0.31873 -0.02305 -0.01903 0.05164 12 4PY 0.12694 0.32155 -0.21012 0.09292 0.07462 13 4PZ 0.20064 0.17342 -0.02589 0.07805 -0.03450 14 5XX 0.08826 -0.01855 -0.14663 0.10021 0.04480 15 5YY 0.00833 -0.02883 0.24751 -0.05288 -0.03791 16 5ZZ -0.06541 0.05468 -0.08113 -0.00490 -0.01235 17 5XY -0.01742 -0.22076 -0.05977 -0.09804 0.01258 18 5XZ -0.11503 -0.10981 -0.03007 -0.08820 -0.01088 19 5YZ -0.18047 -0.07850 -0.01527 -0.07253 -0.04786 20 2 C 1S 0.00004 -0.11505 0.00745 -0.08380 0.00047 21 2S 0.00031 -1.42279 0.09177 -0.28371 0.00191 22 2PX -0.00008 0.07283 0.09354 -0.39494 0.00203 23 2PY -0.05366 -0.00001 0.00011 0.00043 0.09484 24 2PZ -0.00015 -0.09701 -0.00954 0.13068 -0.00056 25 3S -0.00130 4.90505 -0.44262 2.99510 -0.01701 26 3PX 0.00014 -1.04060 -0.58644 -0.58284 0.00330 27 3PY 0.70545 0.00029 -0.00005 -0.00108 -0.15853 28 3PZ 0.00090 0.35454 -0.73259 -0.19813 0.00070 29 4XX -0.00003 -0.10070 -0.21395 -0.30370 0.00162 30 4YY 0.00015 0.04206 0.23748 0.16555 -0.00072 31 4ZZ -0.00006 -0.09497 -0.00059 0.08810 -0.00061 32 4XY 0.31493 0.00011 0.00006 0.00096 0.20953 33 4XZ 0.00035 -0.16426 -0.41256 0.19601 -0.00078 34 4YZ -0.39320 -0.00019 -0.00017 -0.00111 -0.22880 35 3 H 1S 0.00031 -0.40964 -0.08041 -0.37937 0.00214 36 2S 0.00044 -0.22245 -0.18670 -0.30301 0.00153 37 4 C 1S -0.00001 0.03450 -0.01165 0.01078 -0.00006 38 2S -0.00003 0.15775 -0.08949 0.73831 -0.00386 39 2PX 0.00003 -0.07605 -0.03181 0.20305 -0.00103 40 2PY -0.04806 -0.00006 0.00011 -0.00016 -0.04992 41 2PZ -0.00004 -0.11609 -0.11842 -0.07592 0.00040 42 3S 0.00022 0.76269 -1.97892 -2.34953 0.01247 43 3PX 0.00032 -2.67762 1.58115 -1.93701 0.01060 44 3PY -0.11839 -0.00068 -0.00124 0.00005 0.12130 45 3PZ -0.00011 1.26682 2.07036 0.79913 -0.00437 46 4XX -0.00001 0.02821 0.04847 -0.45692 0.00239 47 4YY -0.00027 -0.03888 0.07552 0.22480 -0.00110 48 4ZZ 0.00028 0.03701 -0.07605 0.16066 -0.00091 49 4XY -0.57009 -0.00016 0.00006 -0.00014 0.00346 50 4XZ -0.00036 0.17655 -0.02810 0.25592 -0.00136 51 4YZ 0.21714 -0.00004 0.00012 -0.00021 -0.04891 52 5 O 1S -0.00001 0.04908 -0.06728 0.00243 -0.00002 53 2S -0.00022 0.75374 -1.45131 -0.17133 0.00083 54 2PX -0.00007 -0.06479 -0.21238 -0.23026 0.00122 55 2PY -0.03348 0.00001 0.00012 -0.00022 -0.03278 56 2PZ -0.00007 0.04277 -0.18750 0.05520 -0.00031 57 3S 0.00050 -2.56723 4.63196 0.26015 -0.00113 58 3PX 0.00014 -0.17182 1.13703 0.54245 -0.00285 59 3PY -0.04957 0.00050 -0.00054 0.00019 0.00192 60 3PZ 0.00013 -0.99356 0.90720 -0.23231 0.00133 61 4XX -0.00006 0.07480 -0.40456 0.08895 -0.00053 62 4YY -0.00026 0.14057 -0.23500 0.18206 -0.00087 63 4ZZ 0.00016 0.30040 -0.27211 -0.34354 0.00173 64 4XY -0.01498 -0.00001 0.00005 0.00080 0.16916 65 4XZ -0.00002 0.11682 -0.16560 0.12893 -0.00053 66 4YZ 0.24058 -0.00011 0.00000 0.00043 0.01706 67 6 O 1S 0.00000 0.05476 0.00541 0.00828 -0.00005 68 2S 0.00008 0.96785 0.41255 -0.18063 0.00084 69 2PX 0.00009 0.03663 0.11315 -0.12524 0.00064 70 2PY -0.01618 0.00020 0.00011 -0.00010 -0.00895 71 2PZ -0.00005 -0.30429 -0.18068 0.09623 -0.00046 72 3S -0.00013 -2.88230 -1.12004 0.17815 -0.00062 73 3PX -0.00027 0.14109 -0.54932 0.42282 -0.00219 74 3PY -0.05202 -0.00083 -0.00021 0.00027 0.04067 75 3PZ 0.00008 1.23187 0.33103 -0.10071 0.00037 76 4XX -0.00001 0.35286 0.09830 -0.14617 0.00075 77 4YY 0.00027 -0.04728 -0.00859 0.13756 -0.00081 78 4ZZ -0.00022 0.38638 0.14984 -0.05026 0.00030 79 4XY -0.13899 0.00018 0.00013 0.00504 0.92548 80 4XZ -0.00015 -0.07712 -0.14076 -0.36087 0.00248 81 4YZ -0.24501 -0.00040 -0.00014 0.00068 0.10253 82 7 H 1S -0.00006 0.03740 -0.12862 0.07390 -0.00036 83 2S -0.00006 -0.18404 -0.01133 -0.14126 0.00081 84 8 Cl 1S 0.00188 -0.00049 -0.00168 -0.00596 -0.00381 85 2S -0.01614 0.02998 0.00062 0.01970 0.00140 86 2PX 0.01682 -0.01919 -0.01617 -0.01864 -0.01335 87 2PY -0.01444 0.03052 -0.01550 0.02282 0.00740 88 2PZ 0.00122 -0.00408 -0.00304 -0.01455 0.00891 89 3S 0.01388 0.07309 -0.05011 -0.12073 -0.10191 90 3PX -0.08050 0.08268 0.04891 0.09015 0.05733 91 3PY 0.06455 -0.14764 0.06472 -0.10314 -0.04326 92 3PZ 0.01062 0.01573 0.00589 0.05990 -0.02941 93 4S 0.34190 -0.73451 0.30149 -0.15128 0.08319 94 4PX -0.03882 0.31857 -0.02289 -0.01929 -0.05173 95 4PY 0.12706 -0.32103 0.21008 -0.09237 0.07580 96 4PZ -0.20092 0.17312 -0.02572 0.07840 0.03366 97 5XX -0.08814 -0.01880 -0.14690 0.09952 -0.04583 98 5YY -0.00850 -0.02863 0.24768 -0.05237 0.03853 99 5ZZ 0.06547 0.05471 -0.08101 -0.00468 0.01234 100 5XY -0.01765 0.22068 0.05959 0.09836 0.01134 101 5XZ 0.11540 -0.10968 -0.03012 -0.08810 0.01187 102 5YZ -0.18079 0.07823 0.01535 0.07193 -0.04860 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.76815 1.77166 1.80395 1.89021 1.92895 1 1 Cl 1S -0.00227 0.00154 -0.00007 -0.00225 -0.00522 2 2S -0.00134 -0.00352 0.00327 0.03055 0.03479 3 2PX -0.00578 -0.00249 0.00192 -0.01737 -0.02772 4 2PY -0.00726 0.00366 -0.00128 -0.01438 -0.02603 5 2PZ -0.00008 0.00247 -0.00257 -0.00527 -0.00757 6 3S -0.06078 0.03915 0.00664 0.00321 -0.07913 7 3PX 0.03833 0.00896 -0.00292 0.05508 0.11022 8 3PY 0.04870 -0.00701 -0.00531 0.04384 0.10411 9 3PZ -0.00389 -0.00250 0.01407 0.02469 0.04351 10 4S -0.06030 -0.13163 0.03845 -0.23463 -0.48934 11 4PX -0.02272 0.05592 0.01333 0.14826 0.12755 12 4PY 0.06250 0.05522 -0.03121 0.07417 0.22103 13 4PZ 0.01828 0.02018 0.00454 0.02156 0.09128 14 5XX 0.01932 -0.05518 0.03147 -0.02335 0.01033 15 5YY -0.03039 0.02135 -0.03291 0.02898 -0.03891 16 5ZZ -0.00910 0.01171 0.00675 0.07329 0.13610 17 5XY -0.00874 -0.02617 0.01932 -0.13408 -0.18049 18 5XZ -0.05670 -0.00096 0.01558 0.00557 -0.04351 19 5YZ 0.00286 0.04055 -0.01322 -0.03269 -0.01369 20 2 C 1S -0.00830 -0.00001 -0.00526 -0.02774 0.00002 21 2S -0.37645 -0.00005 -0.22986 -0.49112 0.00043 22 2PX 0.04718 -0.00002 0.08869 0.12342 -0.00016 23 2PY 0.00000 -0.07777 -0.00009 -0.00007 -0.09268 24 2PZ -0.05085 -0.00002 0.08155 -0.02631 -0.00001 25 3S 0.68375 0.00032 0.51874 0.95934 -0.00076 26 3PX -0.07231 -0.00007 -0.36199 -0.34346 0.00023 27 3PY -0.00020 0.27581 0.00053 0.00127 1.01721 28 3PZ 0.70075 0.00009 -0.52193 -0.50749 0.00095 29 4XX -0.07560 -0.00008 0.37759 0.05325 -0.00028 30 4YY 0.15311 -0.00006 -0.22773 0.09827 -0.00009 31 4ZZ -0.04251 0.00013 -0.13090 -0.12793 0.00032 32 4XY 0.00009 -0.25690 -0.00015 -0.00025 -0.13274 33 4XZ -0.36631 -0.00027 0.46575 0.39837 -0.00069 34 4YZ -0.00014 0.19148 0.00042 0.00087 0.75478 35 3 H 1S 0.02729 -0.00005 -0.01966 -0.07413 0.00014 36 2S 0.10352 -0.00005 -0.27471 -0.16508 0.00026 37 4 C 1S 0.03822 0.00000 0.00991 0.02186 0.00000 38 2S 0.38403 -0.00001 0.01647 -0.18659 0.00031 39 2PX 0.06016 0.00001 -0.01036 0.14828 -0.00002 40 2PY -0.00003 -0.01130 0.00005 -0.00020 -0.19620 41 2PZ 0.03303 0.00001 -0.09157 0.07827 -0.00010 42 3S -1.78792 0.00029 -0.94772 -0.97082 0.00043 43 3PX -0.23318 -0.00033 0.45563 1.32214 -0.00104 44 3PY 0.00132 -0.07681 -0.00064 -0.00199 -0.55092 45 3PZ -2.25584 0.00001 0.95106 2.63709 -0.00270 46 4XX 0.18081 -0.00006 0.11195 -0.24749 0.00012 47 4YY 0.27738 -0.00005 0.06572 0.27032 0.00005 48 4ZZ -0.43354 0.00010 -0.14069 0.09827 -0.00017 49 4XY -0.00013 -0.06822 0.00000 0.00003 -0.30503 50 4XZ 0.14986 -0.00003 -0.03319 -0.44455 0.00015 51 4YZ 0.00052 0.03077 0.00018 0.00019 0.09652 52 5 O 1S 0.01454 0.00001 -0.02212 -0.05775 0.00005 53 2S 0.28161 0.00015 -0.46297 -0.50921 0.00047 54 2PX 0.12153 -0.00002 0.06578 0.19829 -0.00007 55 2PY 0.00006 -0.02445 0.00010 -0.00027 -0.11769 56 2PZ -0.09701 0.00004 -0.16317 0.31347 -0.00027 57 3S -1.03304 -0.00048 1.62490 3.15504 -0.00255 58 3PX -0.45993 -0.00005 0.26916 0.68691 -0.00061 59 3PY -0.00013 0.03802 -0.00024 0.00005 0.27764 60 3PZ 0.22125 -0.00015 0.41145 0.21520 0.00005 61 4XX -0.26077 0.00020 -0.64123 -0.22023 0.00028 62 4YY 0.53459 -0.00090 0.14282 0.28767 -0.00061 63 4ZZ -0.10662 0.00078 0.23948 -0.36145 0.00063 64 4XY -0.00031 -0.53337 -0.00017 0.00027 0.48014 65 4XZ 0.33764 -0.00040 0.11926 0.08424 0.00005 66 4YZ 0.00055 0.72414 0.00010 0.00059 0.15088 67 6 O 1S -0.06487 0.00001 0.00088 0.04093 -0.00004 68 2S -0.62577 0.00003 0.22904 0.44901 -0.00026 69 2PX 0.07817 0.00001 -0.06839 0.14210 -0.00011 70 2PY 0.00007 0.03377 0.00009 -0.00010 -0.09434 71 2PZ -0.11330 0.00005 -0.14259 0.07129 -0.00022 72 3S 2.90085 -0.00020 -0.57342 -2.03142 0.00168 73 3PX -0.02636 0.00003 0.01235 -0.52940 0.00051 74 3PY 0.00055 -0.02859 -0.00011 -0.00015 0.25590 75 3PZ -0.86613 0.00006 0.17725 0.45447 -0.00022 76 4XX -0.25164 0.00002 0.07709 0.11668 -0.00011 77 4YY 0.13609 -0.00030 0.13533 -0.12116 0.00058 78 4ZZ -0.29898 0.00031 -0.09170 0.31232 -0.00066 79 4XY -0.00022 0.16559 0.00029 -0.00021 0.15525 80 4XZ 0.25071 0.00015 -0.46283 0.47538 -0.00015 81 4YZ 0.00029 0.24164 0.00023 -0.00053 -0.32652 82 7 H 1S -0.13412 0.00003 -0.06070 0.03886 0.00008 83 2S 0.08272 -0.00005 0.05055 0.02101 0.00003 84 8 Cl 1S -0.00227 -0.00154 -0.00007 -0.00224 0.00521 85 2S -0.00135 0.00353 0.00327 0.03049 -0.03482 86 2PX -0.00579 0.00247 0.00194 -0.01732 0.02775 87 2PY 0.00725 0.00367 0.00128 0.01433 -0.02602 88 2PZ -0.00009 -0.00248 -0.00257 -0.00524 0.00756 89 3S -0.06086 -0.03920 0.00668 0.00338 0.07894 90 3PX 0.03838 -0.00890 -0.00302 0.05484 -0.11029 91 3PY -0.04867 -0.00705 0.00535 -0.04364 0.10406 92 3PZ -0.00385 0.00252 0.01405 0.02453 -0.04350 93 4S -0.06017 0.13158 0.03879 -0.23363 0.48965 94 4PX -0.02279 -0.05596 0.01325 0.14818 -0.12802 95 4PY -0.06251 0.05517 0.03138 -0.07354 0.22100 96 4PZ 0.01812 -0.02014 0.00449 0.02142 -0.09123 97 5XX 0.01933 0.05518 0.03156 -0.02358 -0.01003 98 5YY -0.03039 -0.02135 -0.03296 0.02922 0.03867 99 5ZZ -0.00913 -0.01169 0.00673 0.07313 -0.13618 100 5XY 0.00878 -0.02606 -0.01938 0.13369 -0.18066 101 5XZ -0.05662 0.00088 0.01557 0.00564 0.04339 102 5YZ -0.00296 0.04057 0.01328 0.03265 -0.01361 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.00441 2.08622 2.16072 2.29098 2.38655 1 1 Cl 1S 0.00538 -0.00839 -0.00964 0.00179 -0.00382 2 2S -0.02821 0.07397 0.04201 -0.01429 0.02159 3 2PX 0.01258 -0.02657 -0.01766 -0.00083 -0.00388 4 2PY 0.02614 -0.04981 -0.03356 0.00641 -0.01348 5 2PZ 0.00650 -0.01846 -0.01472 -0.00184 -0.00954 6 3S 0.09892 -0.10308 -0.20826 0.03601 -0.07876 7 3PX -0.04920 0.09510 0.06972 0.02075 0.01883 8 3PY -0.10588 0.16838 0.13793 -0.01036 0.04124 9 3PZ -0.02385 0.06499 0.05378 0.01653 0.03340 10 4S 0.27338 -0.70678 -0.23233 0.03006 -0.08262 11 4PX -0.00547 0.22620 0.04819 0.10356 -0.00754 12 4PY -0.17854 0.31311 0.15007 -0.04035 0.06126 13 4PZ -0.02430 0.15514 -0.08410 -0.07819 0.01060 14 5XX -0.08264 0.15060 0.08025 -0.05395 0.09869 15 5YY 0.08424 -0.10091 -0.05116 0.02217 -0.04145 16 5ZZ -0.09702 0.20915 0.14898 -0.05093 0.04286 17 5XY 0.08624 -0.22405 -0.10917 -0.01120 -0.03111 18 5XZ 0.03276 -0.08839 -0.04378 0.00399 -0.01598 19 5YZ 0.04464 -0.16625 -0.05768 0.05342 -0.06324 20 2 C 1S 0.00775 0.00000 0.00261 -0.05398 0.00001 21 2S 0.05710 0.00003 -0.16472 -0.51656 0.00019 22 2PX 0.10020 0.00005 -0.04058 -0.09143 -0.00001 23 2PY -0.00003 -0.05911 -0.00003 -0.00001 -0.02866 24 2PZ 0.02761 -0.00002 0.02507 0.02364 -0.00001 25 3S -0.08565 0.00000 0.32033 2.76117 -0.00062 26 3PX -0.67867 -0.00083 0.22911 -1.64734 0.00014 27 3PY 0.00031 0.92025 0.00000 -0.00043 0.11602 28 3PZ -0.55486 -0.00040 1.10437 0.21953 -0.00019 29 4XX 0.29953 -0.00013 0.29044 0.60368 -0.00012 30 4YY -0.44861 -0.00027 0.69400 -0.40736 0.00011 31 4ZZ 0.15542 0.00042 -0.97965 -0.16060 -0.00003 32 4XY -0.00014 0.82068 0.00018 0.00034 0.46240 33 4XZ -0.19505 0.00001 -0.09671 -0.36729 0.00030 34 4YZ 0.00012 0.46104 0.00054 -0.00022 -0.00111 35 3 H 1S -0.18959 -0.00029 0.85579 -0.05342 0.00002 36 2S -0.15555 -0.00013 0.13827 -0.13360 -0.00004 37 4 C 1S -0.02926 0.00000 -0.00142 0.07336 -0.00001 38 2S -0.27250 -0.00012 -0.12977 0.30322 0.00003 39 2PX -0.22996 -0.00013 -0.13761 -0.28152 0.00002 40 2PY -0.00009 0.12048 0.00004 -0.00014 -0.15155 41 2PZ -0.08497 0.00007 0.00797 0.13936 -0.00008 42 3S 0.17587 0.00000 0.26547 -1.49124 0.00010 43 3PX -0.10520 -0.00007 -0.56154 -2.04415 0.00040 44 3PY -0.00087 0.21810 0.00045 -0.00093 -0.29764 45 3PZ 0.91735 0.00084 -0.79791 1.39251 -0.00017 46 4XX 0.14276 0.00009 0.01111 -0.33274 0.00004 47 4YY -0.61938 -0.00017 -0.23363 0.32773 0.00054 48 4ZZ 0.30257 0.00009 0.17724 0.06619 -0.00060 49 4XY -0.00014 -0.00299 0.00001 0.00023 0.68243 50 4XZ 0.07646 0.00018 -0.13067 -0.18922 0.00055 51 4YZ -0.00062 0.14343 -0.00034 0.00011 -0.50106 52 5 O 1S -0.00610 0.00000 0.01618 0.00608 0.00000 53 2S -0.18357 -0.00008 0.20128 0.19391 -0.00013 54 2PX -0.18920 -0.00008 -0.04123 0.05826 -0.00004 55 2PY -0.00003 0.08440 0.00000 -0.00009 -0.03544 56 2PZ -0.08178 -0.00001 0.03899 0.13991 -0.00006 57 3S 0.39294 0.00023 -1.00011 -0.31092 0.00031 58 3PX 0.23847 0.00011 -0.11923 0.26416 0.00005 59 3PY 0.00026 -0.20187 0.00005 0.00032 0.22625 60 3PZ -0.09000 -0.00016 -0.21368 -0.44720 0.00022 61 4XX -0.01743 0.00014 0.09844 0.20901 0.00003 62 4YY 0.41756 0.00018 0.09635 0.04026 -0.00053 63 4ZZ -0.56590 -0.00039 -0.06734 -0.12138 0.00047 64 4XY 0.00012 -0.22546 -0.00020 0.00011 0.04396 65 4XZ 0.30034 -0.00009 0.02816 -0.13416 0.00000 66 4YZ 0.00087 -0.13857 0.00002 0.00022 0.47992 67 6 O 1S 0.01133 0.00000 0.00915 0.04046 -0.00001 68 2S -0.08451 0.00017 -0.27759 0.65715 -0.00007 69 2PX 0.02167 0.00004 -0.03523 -0.05621 0.00002 70 2PY -0.00017 0.04479 -0.00008 0.00006 -0.05114 71 2PZ 0.18404 -0.00002 0.13447 -0.07581 -0.00004 72 3S -0.41423 -0.00056 0.58722 -2.01298 0.00021 73 3PX -0.19990 -0.00012 0.09262 0.83007 -0.00023 74 3PY 0.00013 -0.17695 0.00013 -0.00035 0.30826 75 3PZ 0.06180 0.00008 -0.21255 0.56995 0.00017 76 4XX 0.05975 0.00004 0.03074 -0.60924 0.00019 77 4YY -0.23975 -0.00054 -0.01235 0.66857 0.00058 78 4ZZ 0.14874 0.00055 -0.02643 0.16825 -0.00079 79 4XY 0.00017 -0.06633 0.00012 0.00007 -0.06552 80 4XZ -0.15576 -0.00001 -0.25771 -0.11441 0.00002 81 4YZ -0.00053 0.43781 0.00002 0.00024 -0.65902 82 7 H 1S -0.18162 -0.00004 -0.10910 0.94171 -0.00024 83 2S -0.09053 -0.00006 0.01006 -0.17626 0.00003 84 8 Cl 1S 0.00539 0.00840 -0.00964 0.00179 0.00382 85 2S -0.02820 -0.07403 0.04195 -0.01427 -0.02161 86 2PX 0.01261 0.02662 -0.01766 -0.00084 0.00390 87 2PY -0.02614 -0.04985 0.03352 -0.00640 -0.01349 88 2PZ 0.00649 0.01846 -0.01470 -0.00183 0.00954 89 3S 0.09903 0.10334 -0.20814 0.03605 0.07880 90 3PX -0.04936 -0.09531 0.06975 0.02075 -0.01890 91 3PY 0.10589 0.16856 -0.13780 0.01035 0.04130 92 3PZ -0.02383 -0.06500 0.05372 0.01652 -0.03342 93 4S 0.27347 0.70722 -0.23200 0.02984 0.08285 94 4PX -0.00554 -0.22639 0.04814 0.10369 0.00738 95 4PY 0.17858 0.31333 -0.14989 0.04039 0.06135 96 4PZ -0.02422 -0.15503 -0.08425 -0.07816 -0.01055 97 5XX -0.08247 -0.15052 0.08003 -0.05399 -0.09863 98 5YY 0.08412 0.10090 -0.05104 0.02224 0.04142 99 5ZZ -0.09705 -0.20944 0.14883 -0.05088 -0.04294 100 5XY -0.08640 -0.22442 0.10913 0.01121 -0.03130 101 5XZ 0.03272 0.08848 -0.04373 0.00402 0.01602 102 5YZ -0.04443 -0.16617 0.05748 -0.05338 -0.06320 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.44631 2.62494 2.69324 2.78528 2.91991 1 1 Cl 1S 0.00198 0.00125 0.00344 -0.00030 0.00080 2 2S 0.01151 -0.01182 -0.02895 -0.00164 -0.00744 3 2PX 0.00305 0.00310 0.00832 0.00196 -0.00174 4 2PY -0.00487 0.00523 0.01255 0.00093 0.00666 5 2PZ 0.00010 0.00137 0.00394 -0.00075 0.00075 6 3S 0.07995 0.02295 0.05731 -0.01193 0.01328 7 3PX -0.03712 -0.00835 -0.02364 -0.00670 0.00959 8 3PY 0.00732 -0.01977 -0.04130 -0.00972 -0.02558 9 3PZ -0.00451 -0.00802 -0.01657 0.00202 -0.00002 10 4S -0.22696 0.11649 0.15348 0.07479 0.07603 11 4PX 0.05298 -0.05633 -0.10167 -0.04930 -0.01608 12 4PY 0.11424 -0.04019 -0.03907 -0.02350 -0.03398 13 4PZ 0.05444 -0.01025 -0.00939 -0.01162 -0.04071 14 5XX 0.00302 -0.00537 -0.02284 0.01507 -0.02833 15 5YY -0.01027 -0.01143 -0.02992 -0.01437 0.01769 16 5ZZ 0.03999 -0.04218 -0.07390 -0.00111 -0.02365 17 5XY -0.04155 0.03354 0.06371 0.02783 0.00496 18 5XZ 0.00075 0.00592 0.00025 0.00827 0.01716 19 5YZ -0.03364 0.00097 0.02549 -0.01149 0.02070 20 2 C 1S 0.05198 0.00000 -0.00869 -0.00878 -0.02271 21 2S 0.05504 -0.00001 0.41361 0.30506 0.22761 22 2PX 0.19743 -0.00002 -0.08310 -0.10953 -0.05465 23 2PY 0.00000 0.00216 -0.00007 0.00001 0.00000 24 2PZ -0.05223 0.00000 0.11308 0.00899 0.02638 25 3S -1.49228 0.00006 -0.63288 -0.69259 -0.15891 26 3PX 1.10882 0.00007 0.20858 0.23746 -0.14813 27 3PY 0.00045 -0.14725 -0.00019 -0.00004 -0.00013 28 3PZ -0.02204 0.00018 0.25546 -0.09722 -0.04486 29 4XX -0.57030 0.00003 -0.13586 0.25445 0.02304 30 4YY 0.39569 0.00019 -0.17148 -0.06208 -0.13989 31 4ZZ 0.31357 -0.00022 0.08844 -0.35200 -0.09742 32 4XY 0.00002 0.03410 0.00029 -0.00011 0.00012 33 4XZ 0.10284 0.00004 -0.38105 0.16115 -0.17472 34 4YZ 0.00012 -0.15372 -0.00016 0.00014 -0.00006 35 3 H 1S -0.06465 0.00013 -0.00092 0.18424 0.03915 36 2S 0.18810 0.00004 0.07312 -0.08458 0.01495 37 4 C 1S -0.09381 0.00001 0.07669 -0.01257 -0.03697 38 2S -0.20705 0.00009 -0.36492 -0.73532 -1.27500 39 2PX 0.20358 -0.00002 0.03199 0.14550 0.91197 40 2PY 0.00005 -0.15344 0.00047 0.00032 -0.00055 41 2PZ -0.13236 -0.00010 -0.74124 -0.50742 0.92564 42 3S 2.42882 -0.00012 -1.17657 -1.10886 -1.58916 43 3PX 0.76441 -0.00012 0.03604 0.99294 0.81506 44 3PY 0.00047 -0.12802 0.00130 0.00031 -0.00038 45 3PZ -0.72571 -0.00028 -2.17854 -0.49098 0.59458 46 4XX 0.12839 -0.00005 -0.28284 0.08993 -0.54946 47 4YY -0.74005 -0.00087 0.57673 0.20713 0.39152 48 4ZZ 0.31473 0.00094 -0.05233 -0.37703 0.16818 49 4XY 0.00031 0.60434 0.00016 -0.00049 0.00038 50 4XZ -0.29707 0.00032 -0.27650 0.82727 -0.60641 51 4YZ -0.00075 0.86196 0.00039 0.00049 0.00015 52 5 O 1S 0.01355 0.00000 -0.02080 -0.00612 -0.02285 53 2S 0.12552 0.00007 0.63025 -0.66342 -0.72488 54 2PX 0.03100 0.00001 0.22144 -0.20065 0.22663 55 2PY 0.00004 0.03241 -0.00009 0.00014 -0.00014 56 2PZ -0.06556 0.00004 0.13844 -0.22376 0.22247 57 3S -0.76923 -0.00021 -1.17573 1.36311 2.89684 58 3PX -0.42416 -0.00006 -0.72035 0.29015 1.20421 59 3PY -0.00008 0.39091 -0.00004 -0.00035 -0.00074 60 3PZ 0.15563 0.00018 0.06837 0.61079 1.27193 61 4XX -0.38159 -0.00002 -0.46906 -0.04274 0.36517 62 4YY 0.09984 -0.00055 0.05454 -0.20564 -0.55724 63 4ZZ 0.37406 0.00060 0.31656 0.12614 0.55930 64 4XY -0.00005 0.72189 0.00002 -0.00002 -0.00072 65 4XZ 0.14398 0.00039 -0.07111 0.10253 1.21723 66 4YZ -0.00011 0.55468 -0.00019 -0.00021 -0.00076 67 6 O 1S 0.03772 0.00000 -0.02650 -0.03520 -0.01712 68 2S 0.09554 -0.00008 -1.08378 -0.40297 -0.01044 69 2PX -0.09552 0.00000 -0.05669 -0.01290 0.01287 70 2PY -0.00009 -0.00584 -0.00011 0.00003 -0.00004 71 2PZ 0.13606 0.00001 0.16021 -0.06090 0.06176 72 3S -0.66887 0.00021 3.20516 1.52886 0.13769 73 3PX 0.56545 -0.00002 0.27709 0.00059 -0.18275 74 3PY 0.00001 -0.13665 0.00103 0.00067 -0.00001 75 3PZ -0.02883 -0.00013 -1.58259 -1.07793 0.01673 76 4XX -0.60436 0.00011 -0.10946 -0.71242 0.04630 77 4YY 0.48135 -0.00048 -0.55069 -0.27989 -0.04745 78 4ZZ 0.25087 0.00040 0.64203 0.94127 -0.20888 79 4XY -0.00005 -0.17479 0.00024 -0.00022 0.00001 80 4XZ 0.09107 -0.00016 -0.37710 0.36550 -0.03029 81 4YZ 0.00015 0.41390 -0.00091 -0.00085 0.00011 82 7 H 1S 0.79266 -0.00011 -0.26147 0.30242 -0.08791 83 2S 0.07110 0.00002 0.22871 0.04625 0.01068 84 8 Cl 1S 0.00198 -0.00126 0.00345 -0.00030 0.00081 85 2S 0.01146 0.01184 -0.02898 -0.00161 -0.00744 86 2PX 0.00306 -0.00311 0.00833 0.00196 -0.00174 87 2PY 0.00485 0.00524 -0.01256 -0.00091 -0.00666 88 2PZ 0.00012 -0.00137 0.00394 -0.00076 0.00075 89 3S 0.07999 -0.02309 0.05742 -0.01199 0.01342 90 3PX -0.03714 0.00839 -0.02365 -0.00669 0.00957 91 3PY -0.00727 -0.01982 0.04134 0.00967 0.02559 92 3PZ -0.00455 0.00802 -0.01653 0.00204 0.00000 93 4S -0.22653 -0.11653 0.15340 0.07463 0.07579 94 4PX 0.05286 0.05634 -0.10171 -0.04926 -0.01596 95 4PY -0.11404 -0.04019 0.03894 0.02340 0.03390 96 4PZ 0.05432 0.01022 -0.00943 -0.01157 -0.04067 97 5XX 0.00289 0.00539 -0.02283 0.01516 -0.02840 98 5YY -0.01022 0.01147 -0.02998 -0.01440 0.01771 99 5ZZ 0.03987 0.04224 -0.07398 -0.00105 -0.02366 100 5XY 0.04146 0.03356 -0.06372 -0.02778 -0.00497 101 5XZ 0.00080 -0.00592 0.00029 0.00824 0.01715 102 5YZ 0.03352 0.00097 -0.02551 0.01154 -0.02067 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.03955 3.78990 3.97506 4.13319 4.25741 1 1 Cl 1S 0.00151 0.00886 -0.05173 0.03483 0.11970 2 2S -0.00659 -0.04231 0.23345 -0.15821 -0.57327 3 2PX -0.00175 0.00469 -0.00488 -0.01082 -0.00539 4 2PY 0.00327 0.00527 0.00065 0.00293 -0.01322 5 2PZ 0.00635 -0.00515 -0.00185 -0.00004 -0.00207 6 3S 0.04126 0.26457 -1.63480 1.13105 3.86245 7 3PX 0.00832 -0.01628 0.00375 0.04937 0.02464 8 3PY -0.00958 -0.01910 -0.03680 -0.00027 0.06220 9 3PZ -0.02728 0.02550 -0.00492 0.01062 0.00891 10 4S -0.00087 -0.00058 0.35574 -0.04786 0.18697 11 4PX 0.03166 -0.03820 -0.11040 0.07241 -0.04173 12 4PY -0.01618 0.03376 -0.20168 -0.01832 -0.11246 13 4PZ -0.01000 -0.03066 -0.03777 0.01476 -0.01103 14 5XX -0.04862 -0.09947 0.70299 -0.54703 -1.74629 15 5YY 0.00952 -0.12072 0.72171 -0.43395 -1.74859 16 5ZZ -0.00816 -0.12410 0.69121 -0.51163 -1.75146 17 5XY 0.00457 0.02330 -0.00934 -0.02192 -0.00779 18 5XZ 0.01084 0.00931 -0.00294 0.01625 0.00038 19 5YZ 0.02532 -0.00414 -0.01952 0.00551 -0.00644 20 2 C 1S -0.03903 -0.04866 0.30135 -0.20129 0.00001 21 2S 0.14154 0.62341 -1.48846 0.89680 -0.00006 22 2PX -0.13794 -0.05843 0.03131 0.05663 0.00000 23 2PY -0.00006 0.00001 0.00003 0.00004 -0.00720 24 2PZ 0.02090 0.04957 -0.00052 -0.03261 0.00001 25 3S -0.13893 -0.57419 -1.67686 1.31957 0.00014 26 3PX -0.17424 0.45390 -0.14976 -0.51179 -0.00013 27 3PY 0.00015 -0.00022 0.00006 0.00034 -0.01192 28 3PZ 0.21700 -0.05655 -0.44971 -0.76354 -0.00006 29 4XX 0.28952 -0.26558 1.04289 -0.62412 -0.00004 30 4YY -0.22462 -0.16907 1.01917 -0.69512 0.00008 31 4ZZ -0.21359 -0.31662 1.11788 -0.79561 0.00005 32 4XY 0.00021 -0.00002 -0.00003 -0.00011 0.10652 33 4XZ -0.23824 -0.01753 0.06751 0.17292 0.00001 34 4YZ -0.00001 0.00004 0.00000 0.00009 0.08474 35 3 H 1S 0.08345 0.12424 -0.11893 -0.00058 0.00000 36 2S 0.16173 -0.15617 0.20471 -0.48189 -0.00006 37 4 C 1S 0.00182 -0.02556 0.24043 -0.05506 0.00007 38 2S 0.61492 -0.11332 -1.69837 0.03424 -0.00036 39 2PX -0.35950 -0.00156 -0.13594 0.06978 0.00000 40 2PY -0.00013 0.00005 -0.00002 -0.00008 0.02201 41 2PZ 0.16506 -0.04126 0.06225 0.14339 0.00001 42 3S 0.72546 -1.92958 -0.82550 -1.42559 -0.00070 43 3PX 0.26918 1.28265 0.82134 1.28006 -0.00001 44 3PY -0.00009 0.00063 -0.00077 -0.00204 -0.08451 45 3PZ 0.15694 -1.00166 1.20622 3.34139 0.00013 46 4XX -0.91638 -0.05559 0.94156 0.01537 0.00027 47 4YY -0.25135 0.04536 0.93576 -0.12566 0.00026 48 4ZZ 1.15433 0.23574 1.24401 -0.18219 0.00032 49 4XY -0.00039 -0.00004 -0.00010 0.00001 -0.00725 50 4XZ 0.53788 0.10484 0.19876 0.00109 0.00001 51 4YZ -0.00100 -0.00013 -0.00023 0.00005 -0.01460 52 5 O 1S 0.02254 -0.26185 -0.25004 -0.44661 -0.00005 53 2S -0.04003 -0.09201 -0.36790 -0.67270 -0.00009 54 2PX -0.18317 -0.07045 -0.23827 -0.18479 -0.00005 55 2PY 0.00005 0.00006 0.00010 0.00008 -0.01165 56 2PZ -0.08620 -0.11605 -0.18210 -0.11808 -0.00004 57 3S -0.40741 2.86231 3.31052 6.69537 0.00067 58 3PX -0.50818 0.12685 0.51221 1.47970 0.00012 59 3PY -0.00004 -0.00042 -0.00019 -0.00048 0.03662 60 3PZ 0.01948 0.71448 0.36011 0.79480 0.00009 61 4XX -0.74434 -1.00791 -0.86684 -1.22513 -0.00017 62 4YY 0.18822 -0.83952 -0.86223 -1.54935 -0.00015 63 4ZZ 0.56236 -0.74427 -0.82587 -1.47456 -0.00016 64 4XY 0.00014 -0.00003 0.00002 -0.00013 0.00167 65 4XZ -0.27865 0.06206 -0.01061 0.20610 0.00000 66 4YZ -0.00029 -0.00006 -0.00002 -0.00005 0.00379 67 6 O 1S 0.05401 -0.46467 0.08340 0.31681 -0.00002 68 2S 0.05983 -0.25989 0.15674 0.53159 -0.00002 69 2PX 0.02897 0.05810 -0.01922 0.05030 -0.00002 70 2PY -0.00012 -0.00012 -0.00004 0.00013 0.00928 71 2PZ 0.18423 0.19395 0.05555 -0.19570 0.00004 72 3S -0.85590 5.22236 -1.33731 -4.64034 0.00025 73 3PX -0.59743 -0.35409 -0.14073 -0.40479 0.00004 74 3PY -0.00044 0.00061 -0.00025 -0.00067 -0.00052 75 3PZ 0.70422 -0.96785 0.43392 1.03963 -0.00001 76 4XX 0.43763 -1.55572 0.27746 0.99292 -0.00008 77 4YY 0.28086 -1.59972 0.33163 1.16789 -0.00006 78 4ZZ -0.54209 -1.42813 0.00612 0.90887 -0.00015 79 4XY -0.00032 -0.00004 -0.00006 -0.00008 -0.01209 80 4XZ 0.51044 0.04382 0.11398 0.12342 -0.00001 81 4YZ 0.00061 -0.00013 0.00022 0.00019 -0.01113 82 7 H 1S -0.22819 -0.00664 0.03290 0.01118 0.00002 83 2S -0.13771 -0.40854 0.05674 0.14550 -0.00002 84 8 Cl 1S 0.00150 0.00889 -0.05172 0.03485 -0.11965 85 2S -0.00661 -0.04239 0.23342 -0.15828 0.57306 86 2PX -0.00174 0.00469 -0.00488 -0.01082 0.00539 87 2PY -0.00328 -0.00527 -0.00065 -0.00293 -0.01321 88 2PZ 0.00635 -0.00516 -0.00185 -0.00003 0.00206 89 3S 0.04118 0.26530 -1.63448 1.13162 -3.86102 90 3PX 0.00829 -0.01629 0.00371 0.04933 -0.02465 91 3PY 0.00962 0.01907 0.03680 0.00029 0.06219 92 3PZ -0.02731 0.02556 -0.00491 0.01057 -0.00887 93 4S -0.00049 -0.00108 0.35560 -0.04781 -0.18683 94 4PX 0.03151 -0.03797 -0.11039 0.07253 0.04173 95 4PY 0.01638 -0.03398 0.20161 0.01847 -0.11238 96 4PZ -0.01001 -0.03064 -0.03766 0.01482 0.01096 97 5XX -0.04860 -0.09972 0.70284 -0.54734 1.74565 98 5YY 0.00953 -0.12100 0.72161 -0.43411 1.74794 99 5ZZ -0.00821 -0.12434 0.69115 -0.51181 1.75079 100 5XY -0.00468 -0.02324 0.00936 0.02184 -0.00780 101 5XZ 0.01086 0.00929 -0.00298 0.01622 -0.00039 102 5YZ -0.02532 0.00417 0.01955 -0.00546 -0.00644 101 102 (A)--V (A)--V EIGENVALUES -- 4.27045 4.40750 1 1 Cl 1S 0.09684 -0.03435 2 2S -0.46662 0.15580 3 2PX -0.00763 0.00070 4 2PY -0.00972 0.00068 5 2PZ -0.00410 0.00198 6 3S 3.12458 -1.12699 7 3PX 0.03838 0.02889 8 3PY 0.03686 0.04621 9 3PZ 0.01388 0.00760 10 4S 0.20338 -0.30750 11 4PX -0.10959 0.07114 12 4PY -0.06794 0.15813 13 4PZ -0.04360 0.06158 14 5XX -1.39205 0.49643 15 5YY -1.45150 0.48363 16 5ZZ -1.41547 0.47249 17 5XY -0.00191 0.01523 18 5XZ -0.01780 -0.00635 19 5YZ 0.00001 0.02093 20 2 C 1S 0.09885 -0.35662 21 2S -0.66626 1.83248 22 2PX 0.02764 0.11982 23 2PY 0.00001 0.00002 24 2PZ -0.01656 -0.04998 25 3S -0.01231 2.88106 26 3PX -0.19767 -0.35684 27 3PY -0.00019 -0.00009 28 3PZ 0.29132 0.24712 29 4XX 0.25587 -1.55180 30 4YY 0.50452 -1.30477 31 4ZZ 0.36970 -1.29540 32 4XY -0.00010 -0.00005 33 4XZ 0.04525 0.06824 34 4YZ 0.00001 0.00000 35 3 H 1S 0.01488 0.00587 36 2S 0.14027 -0.31126 37 4 C 1S 0.27640 0.33081 38 2S -1.33897 -1.65608 39 2PX -0.09954 -0.13121 40 2PY 0.00002 0.00002 41 2PZ -0.01699 -0.03960 42 3S -0.26015 -0.17666 43 3PX -1.02087 -1.56676 44 3PY 0.00026 0.00003 45 3PZ -0.56944 -0.08144 46 4XX 1.07065 1.55886 47 4YY 0.91151 1.03011 48 4ZZ 1.20126 1.45656 49 4XY -0.00007 -0.00001 50 4XZ 0.10988 0.03028 51 4YZ -0.00019 -0.00031 52 5 O 1S 0.10283 0.13621 53 2S 0.14708 0.26758 54 2PX -0.10197 -0.10116 55 2PY 0.00004 0.00005 56 2PZ -0.06427 -0.07273 57 3S -1.86009 -2.48381 58 3PX -0.40860 -0.53791 59 3PY 0.00032 0.00046 60 3PZ -0.48107 -0.78469 61 4XX 0.20561 0.28528 62 4YY 0.38421 0.55942 63 4ZZ 0.21476 0.21620 64 4XY 0.00012 0.00015 65 4XZ -0.18451 -0.26753 66 4YZ 0.00013 0.00024 67 6 O 1S -0.02465 0.02221 68 2S -0.02716 0.17564 69 2PX -0.02401 -0.02392 70 2PY -0.00007 -0.00004 71 2PZ 0.09925 0.06979 72 3S 0.42975 -0.57690 73 3PX 0.16969 0.20501 74 3PY -0.00002 -0.00032 75 3PZ 0.09173 0.48679 76 4XX -0.05346 0.05047 77 4YY -0.03441 0.18543 78 4ZZ -0.31702 -0.28237 79 4XY 0.00001 -0.00002 80 4XZ -0.00109 0.01538 81 4YZ 0.00020 0.00034 82 7 H 1S 0.02387 0.09583 83 2S -0.04038 -0.07747 84 8 Cl 1S 0.09689 -0.03434 85 2S -0.46687 0.15578 86 2PX -0.00764 0.00070 87 2PY 0.00972 -0.00068 88 2PZ -0.00410 0.00198 89 3S 3.12629 -1.12693 90 3PX 0.03843 0.02891 91 3PY -0.03688 -0.04618 92 3PZ 0.01389 0.00758 93 4S 0.20337 -0.30746 94 4PX -0.10962 0.07120 95 4PY 0.06789 -0.15810 96 4PZ -0.04359 0.06150 97 5XX -1.39281 0.49641 98 5YY -1.45228 0.48360 99 5ZZ -1.41624 0.47243 100 5XY 0.00198 -0.01523 101 5XZ -0.01780 -0.00633 102 5YZ -0.00003 -0.02095 DENSITY MATRIX. 1 2 3 4 5 1 1 Cl 1S 2.16086 2 2S -0.61832 2.39026 3 2PX -0.00242 0.01134 2.11595 4 2PY -0.00410 0.01986 -0.02222 2.08729 5 2PZ -0.00164 0.00770 -0.00909 -0.01489 2.12458 6 3S 0.05064 -0.45601 -0.02407 -0.03905 -0.01675 7 3PX 0.00623 -0.02936 -0.33198 0.05849 0.02396 8 3PY 0.01048 -0.05104 0.05837 -0.25667 0.03925 9 3PZ 0.00420 -0.01971 0.02390 0.03898 -0.35450 10 4S 0.06815 -0.28701 -0.03581 -0.07272 -0.02673 11 4PX 0.00225 -0.01103 -0.20808 0.05339 0.02212 12 4PY 0.00381 -0.01978 0.05157 -0.13785 0.03722 13 4PZ 0.00159 -0.00768 0.02168 0.03729 -0.22698 14 5XX 0.02299 -0.02703 0.00545 -0.00320 -0.00073 15 5YY 0.02385 -0.03078 0.00158 0.01605 0.00121 16 5ZZ 0.02262 -0.02533 -0.00253 -0.00419 0.00274 17 5XY 0.00082 -0.00367 0.00967 0.01028 0.00221 18 5XZ 0.00033 -0.00149 0.00442 0.00164 0.00466 19 5YZ 0.00059 -0.00263 0.00215 0.00716 0.00767 20 2 C 1S -0.00006 -0.00033 -0.01082 -0.02496 -0.00556 21 2S -0.00220 0.01024 0.01489 0.04532 0.01081 22 2PX 0.00414 -0.01692 0.03685 0.07289 0.02281 23 2PY 0.00648 -0.02619 0.06607 0.10184 0.04583 24 2PZ 0.00338 -0.01328 0.02359 0.05398 0.02469 25 3S -0.00432 0.02413 0.04140 0.07239 0.00753 26 3PX -0.00173 0.00725 -0.01571 0.05040 0.01984 27 3PY -0.00114 0.00569 0.04667 0.04677 0.03995 28 3PZ 0.00028 -0.00028 0.00942 0.04475 -0.01525 29 4XX -0.00007 0.00020 -0.00815 0.00168 0.00239 30 4YY 0.00148 -0.00668 0.01091 0.00188 0.00849 31 4ZZ -0.00069 0.00263 -0.00083 -0.00137 -0.00803 32 4XY 0.00145 -0.00632 -0.00268 0.01048 0.00495 33 4XZ 0.00050 -0.00216 0.00071 0.00484 -0.00279 34 4YZ 0.00105 -0.00453 0.00554 0.00791 -0.00618 35 3 H 1S -0.00277 0.01137 -0.00449 -0.01046 -0.02944 36 2S -0.00221 0.00794 -0.00419 -0.00729 -0.05858 37 4 C 1S 0.00068 -0.00328 0.00833 0.00351 -0.00199 38 2S -0.00113 0.00578 -0.02242 -0.00596 0.00454 39 2PX -0.00270 0.01128 -0.03446 -0.01500 0.00686 40 2PY -0.00194 0.00839 0.00355 0.00084 -0.00052 41 2PZ 0.00011 -0.00023 0.00693 0.00086 -0.00016 42 3S -0.00306 0.01082 -0.05262 -0.01045 0.02297 43 3PX -0.00173 0.00696 -0.02585 -0.00920 0.01835 44 3PY -0.00188 0.00751 0.00117 -0.00960 -0.00966 45 3PZ 0.00048 -0.00036 0.02961 -0.02176 0.01113 46 4XX -0.00031 0.00112 -0.00146 0.00107 0.00044 47 4YY 0.00022 -0.00102 0.00138 -0.00030 0.00026 48 4ZZ 0.00023 -0.00109 0.00101 0.00082 -0.00047 49 4XY 0.00003 -0.00022 0.00393 0.00222 0.00037 50 4XZ 0.00014 -0.00062 0.00150 0.00208 0.00079 51 4YZ 0.00006 -0.00037 0.00015 0.00007 -0.00013 52 5 O 1S -0.00007 0.00026 -0.00138 -0.00078 -0.00066 53 2S 0.00013 -0.00088 0.00189 0.00545 -0.00001 54 2PX 0.00196 -0.00821 0.01482 0.01831 0.00167 55 2PY -0.00122 0.00606 -0.02492 -0.01044 -0.00825 56 2PZ -0.00090 0.00435 -0.00395 -0.00558 -0.00170 57 3S 0.00021 0.00102 0.01640 -0.01267 0.01201 58 3PX 0.00162 -0.00619 0.01815 0.00978 0.00214 59 3PY -0.00037 0.00232 -0.01945 -0.00621 -0.00318 60 3PZ -0.00103 0.00488 -0.00696 -0.00718 0.00037 61 4XX 0.00006 -0.00039 -0.00045 0.00127 -0.00044 62 4YY -0.00002 -0.00012 -0.00035 0.00104 -0.00031 63 4ZZ -0.00010 0.00030 -0.00085 0.00078 -0.00104 64 4XY -0.00006 0.00033 -0.00064 -0.00027 -0.00006 65 4XZ 0.00003 -0.00005 0.00036 0.00001 0.00011 66 4YZ -0.00004 0.00022 -0.00093 -0.00024 -0.00018 67 6 O 1S 0.00019 -0.00035 0.00119 -0.00015 -0.00134 68 2S -0.00005 -0.00012 0.00106 -0.00196 0.00542 69 2PX -0.00080 0.00269 -0.00372 -0.00368 0.00488 70 2PY -0.00148 0.00381 -0.01931 -0.00376 0.00592 71 2PZ -0.00067 0.00214 -0.00395 -0.00217 0.00457 72 3S -0.00079 0.00051 -0.01495 0.01614 -0.00517 73 3PX -0.00108 0.00331 -0.00595 -0.00229 0.00073 74 3PY -0.00095 0.00199 -0.01520 -0.00161 0.00616 75 3PZ -0.00024 0.00104 0.00383 -0.00660 0.00682 76 4XX 0.00021 -0.00058 0.00174 -0.00032 -0.00008 77 4YY 0.00025 -0.00076 0.00218 -0.00077 0.00047 78 4ZZ 0.00010 -0.00011 0.00034 -0.00078 0.00090 79 4XY 0.00000 -0.00003 0.00132 0.00019 -0.00070 80 4XZ 0.00013 -0.00041 0.00136 0.00025 -0.00057 81 4YZ 0.00009 -0.00030 0.00052 0.00006 -0.00030 82 7 H 1S 0.00008 -0.00020 -0.00054 0.00081 -0.00178 83 2S -0.00051 0.00219 -0.00934 -0.00158 -0.00219 84 8 Cl 1S -0.00008 0.00043 0.00130 -0.00221 0.00101 85 2S 0.00043 -0.00197 -0.00535 0.00942 -0.00409 86 2PX 0.00130 -0.00534 0.00437 0.00464 0.00548 87 2PY 0.00221 -0.00942 -0.00466 0.02808 -0.00357 88 2PZ 0.00101 -0.00409 0.00548 0.00358 0.00109 89 3S -0.00053 0.00263 0.01497 -0.02356 0.01184 90 3PX -0.00340 0.01378 -0.01180 -0.01205 -0.01533 91 3PY -0.00567 0.02326 0.01462 -0.07630 0.01130 92 3PZ -0.00266 0.01052 -0.01476 -0.00933 -0.00326 93 4S -0.00059 0.00081 0.01754 -0.01883 0.01440 94 4PX -0.00234 0.00964 -0.01182 -0.01249 -0.01513 95 4PY -0.00309 0.01146 0.01355 -0.05429 0.01072 96 4PZ -0.00209 0.00832 -0.01541 -0.01042 -0.00422 97 5XX 0.00027 -0.00112 -0.00125 -0.00291 0.00146 98 5YY -0.00049 0.00198 0.00112 0.00399 0.00111 99 5ZZ 0.00027 -0.00106 0.00133 -0.00146 -0.00132 100 5XY 0.00039 -0.00162 -0.00069 0.00403 -0.00052 101 5XZ 0.00000 -0.00005 -0.00066 -0.00230 -0.00143 102 5YZ 0.00023 -0.00097 -0.00038 0.00273 -0.00023 6 7 8 9 10 6 3S 1.24252 7 3PX 0.06017 0.99893 8 3PY 0.09685 -0.15043 0.80437 9 3PZ 0.04206 -0.06203 -0.10136 1.05551 10 4S 0.52505 0.08804 0.17949 0.06733 0.27523 11 4PX 0.02726 0.49334 -0.13798 -0.05730 0.02195 12 4PY 0.04375 -0.13334 0.31241 -0.09671 0.05266 13 4PZ 0.01830 -0.05575 -0.09606 0.54295 0.02070 14 5XX -0.01548 -0.01575 0.00803 0.00202 -0.00435 15 5YY -0.00673 -0.00483 -0.04546 -0.00315 -0.01260 16 5ZZ -0.01919 0.00642 0.01081 -0.00785 -0.00323 17 5XY 0.00846 -0.02720 -0.02864 -0.00611 -0.00651 18 5XZ 0.00331 -0.01242 -0.00455 -0.01311 -0.00248 19 5YZ 0.00573 -0.00586 -0.01969 -0.02142 -0.00431 20 2 C 1S 0.00677 0.02407 0.05782 0.01162 0.03751 21 2S -0.02871 -0.03891 -0.11648 -0.02745 -0.06988 22 2PX 0.03354 -0.09597 -0.18206 -0.05645 -0.03047 23 2PY 0.05022 -0.16445 -0.25496 -0.11344 -0.05929 24 2PZ 0.03104 -0.05892 -0.13612 -0.06656 -0.02981 25 3S -0.07215 -0.08108 -0.15131 0.00077 -0.10941 26 3PX -0.01003 0.03092 -0.12341 -0.05679 -0.02899 27 3PY -0.00881 -0.10868 -0.11208 -0.09902 -0.05242 28 3PZ -0.00114 -0.02083 -0.10086 0.03266 -0.02740 29 4XX -0.00117 0.02107 -0.00353 -0.00555 -0.00004 30 4YY 0.01186 -0.02490 0.00005 -0.01954 0.00269 31 4ZZ -0.00542 0.00115 0.00251 0.02013 -0.00057 32 4XY 0.01177 0.00864 -0.02233 -0.01046 0.00120 33 4XZ 0.00387 -0.00154 -0.01029 0.00738 -0.00034 34 4YZ 0.00807 -0.01133 -0.01679 0.01642 0.00068 35 3 H 1S -0.03047 0.01208 0.02920 0.07931 -0.00821 36 2S -0.01611 0.00848 0.01877 0.14172 0.00630 37 4 C 1S 0.00550 -0.02105 -0.00853 0.00538 0.00418 38 2S -0.01380 0.06229 0.01692 -0.01089 -0.00585 39 2PX -0.02853 0.09306 0.04004 -0.01779 -0.00820 40 2PY -0.02213 -0.00586 -0.00080 0.00247 -0.01692 41 2PZ 0.00050 -0.01724 -0.00128 0.00085 -0.00649 42 3S -0.00539 0.10897 0.02398 -0.07319 0.00256 43 3PX -0.00710 0.06098 0.01018 -0.05394 0.00609 44 3PY -0.01435 -0.01035 0.02268 0.02340 -0.00446 45 3PZ -0.00031 -0.06356 0.04805 -0.02049 0.00124 46 4XX -0.00289 0.00367 -0.00228 -0.00087 -0.00435 47 4YY 0.00119 -0.00261 0.00089 -0.00018 0.00063 48 4ZZ 0.00184 -0.00195 -0.00194 0.00121 0.00274 49 4XY 0.00063 -0.01128 -0.00626 -0.00085 -0.00119 50 4XZ 0.00122 -0.00431 -0.00522 -0.00243 0.00049 51 4YZ -0.00003 -0.00001 -0.00022 0.00010 0.00338 52 5 O 1S -0.00040 0.00293 0.00247 0.00152 -0.00012 53 2S 0.00254 -0.00788 -0.01187 -0.00137 0.00002 54 2PX 0.02182 -0.04144 -0.05003 -0.00546 0.01788 55 2PY -0.00952 0.06526 0.02728 0.02318 -0.02270 56 2PZ -0.00944 0.01033 0.01552 0.00491 -0.01377 57 3S -0.00621 -0.02381 0.01809 -0.02379 0.00164 58 3PX 0.01349 -0.04239 -0.02880 -0.00245 0.01139 59 3PY -0.00349 0.05310 0.01678 0.00974 -0.01472 60 3PZ -0.01093 0.02034 0.01581 -0.00120 -0.00953 61 4XX 0.00109 -0.00010 -0.00200 0.00091 0.00093 62 4YY 0.00060 -0.00084 -0.00127 0.00004 -0.00015 63 4ZZ -0.00003 0.00025 -0.00087 0.00158 -0.00096 64 4XY -0.00083 0.00195 0.00072 0.00028 -0.00137 65 4XZ 0.00020 -0.00059 -0.00045 -0.00016 0.00015 66 4YZ -0.00061 0.00283 0.00072 0.00065 -0.00086 67 6 O 1S 0.00212 -0.00255 0.00050 0.00360 -0.00470 68 2S -0.00352 -0.00021 0.00544 -0.01545 0.01045 69 2PX -0.01194 0.01075 0.01012 -0.01477 0.01235 70 2PY -0.02260 0.05220 0.00991 -0.01824 0.04299 71 2PZ -0.00916 0.01149 0.00635 -0.01337 0.00308 72 3S -0.00576 0.02751 -0.04061 0.01396 0.01548 73 3PX -0.00927 0.01117 0.00497 0.00102 0.00637 74 3PY -0.01385 0.04083 0.00391 -0.01557 0.03282 75 3PZ -0.00520 -0.00584 0.01842 -0.01862 0.00273 76 4XX 0.00074 -0.00226 0.00126 -0.00087 -0.00081 77 4YY 0.00075 -0.00330 0.00290 -0.00214 0.00050 78 4ZZ -0.00009 0.00062 0.00207 -0.00312 -0.00035 79 4XY 0.00092 -0.00406 -0.00086 0.00227 -0.00155 80 4XZ 0.00137 -0.00334 -0.00084 0.00122 -0.00031 81 4YZ 0.00132 -0.00174 -0.00025 0.00061 -0.00106 82 7 H 1S 0.00261 0.00084 -0.00239 0.00586 -0.00545 83 2S -0.00336 0.02336 0.00323 0.00553 -0.00614 84 8 Cl 1S -0.00053 -0.00340 0.00567 -0.00265 -0.00059 85 2S 0.00263 0.01380 -0.02326 0.01051 0.00081 86 2PX 0.01496 -0.01180 -0.01458 -0.01477 0.01752 87 2PY 0.02356 0.01209 -0.07630 0.00930 0.01883 88 2PZ 0.01185 -0.01532 -0.01134 -0.00326 0.01440 89 3S -0.00656 -0.04020 0.06230 -0.03178 0.00756 90 3PX -0.04016 0.03125 0.03861 0.04148 -0.04062 91 3PY -0.06231 -0.03871 0.20687 -0.02989 -0.03358 92 3PZ -0.03180 0.04145 0.03000 0.00928 -0.03385 93 4S 0.00756 -0.04063 0.03357 -0.03385 0.00753 94 4PX -0.02705 0.03242 0.03556 0.03906 -0.01969 95 4PY -0.02409 -0.03249 0.13315 -0.02569 -0.00802 96 4PZ -0.02249 0.03861 0.02892 0.01260 -0.01645 97 5XX 0.00181 0.00264 0.00912 -0.00443 0.00306 98 5YY -0.00452 -0.00295 -0.01077 -0.00283 -0.00685 99 5ZZ 0.00114 -0.00387 0.00551 0.00308 0.00232 100 5XY 0.00336 0.00207 -0.01061 0.00137 0.00069 101 5XZ 0.00024 0.00180 0.00603 0.00366 0.00220 102 5YZ 0.00244 0.00062 -0.00750 0.00078 -0.00010 11 12 13 14 15 11 4PX 0.25581 12 4PY -0.08419 0.13882 13 4PZ -0.03674 -0.06291 0.28684 14 5XX -0.00757 0.00343 0.00057 0.00164 15 5YY 0.00178 -0.01431 0.00122 -0.00003 0.00425 16 5ZZ 0.00173 0.00280 -0.00435 0.00067 -0.00036 17 5XY -0.00896 -0.00697 -0.00036 0.00040 0.00219 18 5XZ -0.00450 0.00051 -0.00528 0.00010 0.00046 19 5YZ -0.00033 -0.00495 -0.00821 -0.00044 0.00147 20 2 C 1S -0.00380 0.00205 -0.00414 -0.00018 -0.00758 21 2S 0.00948 -0.01036 0.00441 0.00007 0.01443 22 2PX -0.05406 -0.04996 -0.00855 -0.01279 0.02026 23 2PY -0.04102 -0.07761 -0.02708 0.00328 0.01183 24 2PZ -0.00674 -0.03287 -0.05352 0.00415 0.01564 25 3S -0.00094 -0.01133 0.02150 0.00121 0.01920 26 3PX 0.01507 -0.03990 -0.01894 -0.00743 0.01188 27 3PY -0.03027 -0.02558 -0.03429 0.00216 0.00594 28 3PZ 0.00238 -0.02917 0.01026 0.00081 0.01006 29 4XX 0.01136 -0.00251 -0.00409 0.00008 0.00000 30 4YY -0.01272 0.00248 -0.01034 0.00005 0.00078 31 4ZZ -0.00057 -0.00024 0.01190 -0.00036 -0.00056 32 4XY 0.00667 -0.00933 -0.00401 -0.00032 0.00089 33 4XZ -0.00071 -0.00354 0.00452 -0.00055 0.00097 34 4YZ -0.00445 -0.00696 0.01006 0.00029 0.00065 35 3 H 1S 0.00201 0.01068 0.05960 -0.00291 -0.00363 36 2S -0.00493 -0.00209 0.08383 -0.00297 -0.00403 37 4 C 1S -0.01659 -0.00374 0.00598 -0.00242 0.00069 38 2S 0.04234 0.00499 -0.01362 0.00491 -0.00226 39 2PX 0.06352 0.01507 -0.02146 0.00859 -0.00531 40 2PY 0.00278 0.00761 0.00298 0.00343 -0.00139 41 2PZ -0.01041 0.00546 0.00019 -0.00114 0.00029 42 3S 0.06293 0.00506 -0.04731 0.00359 -0.00344 43 3PX 0.03039 -0.00190 -0.03203 0.00125 -0.00196 44 3PY -0.00557 0.01223 0.01116 0.00186 -0.00164 45 3PZ -0.03030 0.02426 -0.01115 0.00276 -0.00266 46 4XX 0.00487 0.00127 -0.00035 0.00051 0.00044 47 4YY -0.00155 0.00046 -0.00002 -0.00004 -0.00003 48 4ZZ -0.00388 -0.00227 0.00138 -0.00083 -0.00003 49 4XY -0.00507 -0.00210 0.00065 0.00008 0.00037 50 4XZ -0.00287 -0.00217 -0.00102 -0.00031 0.00059 51 4YZ -0.00150 -0.00160 0.00008 -0.00004 -0.00013 52 5 O 1S 0.00182 0.00082 0.00090 0.00046 -0.00048 53 2S -0.00473 -0.00424 -0.00073 -0.00146 0.00191 54 2PX -0.03691 -0.03250 -0.00060 -0.00448 0.00390 55 2PY 0.04305 0.02254 0.00683 0.00223 -0.00210 56 2PZ 0.01723 0.01533 0.00721 0.00191 0.00014 57 3S -0.01347 0.00865 -0.01378 0.00024 -0.00042 58 3PX -0.03264 -0.01873 0.00032 -0.00282 0.00239 59 3PY 0.03387 0.01415 0.00117 0.00106 -0.00122 60 3PZ 0.01901 0.01193 0.00169 0.00188 -0.00068 61 4XX -0.00052 -0.00157 0.00032 -0.00007 0.00009 62 4YY -0.00039 -0.00032 0.00004 -0.00005 0.00012 63 4ZZ 0.00063 0.00025 0.00119 -0.00006 0.00014 64 4XY 0.00155 0.00095 0.00004 0.00014 -0.00008 65 4XZ -0.00034 -0.00033 -0.00001 -0.00001 0.00007 66 4YZ 0.00181 0.00071 0.00016 0.00012 -0.00010 67 6 O 1S 0.00359 0.00277 -0.00054 0.00100 0.00050 68 2S -0.01034 -0.00232 -0.00345 -0.00156 -0.00149 69 2PX -0.00464 -0.00194 0.00005 -0.00092 -0.00165 70 2PY 0.00569 -0.01607 -0.01142 0.00116 -0.00410 71 2PZ 0.00892 0.00137 -0.00316 0.00172 -0.00034 72 3S -0.00653 -0.02834 0.01849 -0.00629 0.00111 73 3PX -0.00019 -0.00169 0.00583 -0.00082 -0.00105 74 3PY 0.00528 -0.01393 -0.00951 0.00049 -0.00276 75 3PZ -0.00025 0.00809 -0.00784 0.00207 -0.00111 76 4XX -0.00008 0.00123 -0.00111 0.00032 0.00000 77 4YY -0.00155 0.00141 -0.00116 0.00018 -0.00015 78 4ZZ 0.00074 0.00114 -0.00206 0.00021 -0.00013 79 4XY -0.00130 0.00041 0.00137 0.00001 0.00016 80 4XZ -0.00180 -0.00002 0.00061 -0.00020 0.00015 81 4YZ -0.00031 0.00041 0.00035 -0.00012 0.00017 82 7 H 1S 0.00563 0.00158 -0.00048 0.00093 0.00038 83 2S 0.01900 0.00350 -0.00064 0.00175 -0.00030 84 8 Cl 1S -0.00234 0.00309 -0.00209 0.00027 -0.00049 85 2S 0.00965 -0.01146 0.00831 -0.00112 0.00198 86 2PX -0.01182 -0.01353 -0.01542 -0.00125 0.00112 87 2PY 0.01251 -0.05429 0.01039 0.00291 -0.00399 88 2PZ -0.01512 -0.01075 -0.00422 0.00146 0.00111 89 3S -0.02707 0.02408 -0.02248 0.00181 -0.00452 90 3PX 0.03242 0.03244 0.03864 0.00264 -0.00296 91 3PY -0.03562 0.13315 -0.02885 -0.00910 0.01077 92 3PZ 0.03903 0.02576 0.01260 -0.00443 -0.00283 93 4S -0.01970 0.00801 -0.01645 0.00306 -0.00685 94 4PX 0.02289 0.02408 0.02546 0.00113 -0.00078 95 4PY -0.02411 0.07349 -0.01901 -0.00269 0.00022 96 4PZ 0.02544 0.01904 0.01028 -0.00365 -0.00118 97 5XX 0.00113 0.00270 -0.00365 0.00042 -0.00079 98 5YY -0.00078 -0.00022 -0.00118 -0.00079 0.00227 99 5ZZ -0.00284 0.00117 0.00225 0.00014 -0.00075 100 5XY 0.00187 -0.00606 0.00249 0.00010 -0.00046 101 5XZ -0.00037 0.00190 0.00134 -0.00009 -0.00020 102 5YZ 0.00201 -0.00392 0.00039 0.00045 -0.00026 16 17 18 19 20 16 5ZZ 0.00161 17 5XY -0.00107 0.00303 18 5XZ -0.00002 0.00098 0.00070 19 5YZ -0.00001 0.00139 0.00094 0.00185 20 2 C 1S 0.00159 -0.00742 -0.00308 -0.00534 2.05314 21 2S -0.00354 0.01474 0.00605 0.01035 -0.06257 22 2PX -0.00092 0.00226 0.00177 0.01223 0.01263 23 2PY -0.00411 0.02165 0.01062 0.01477 0.00000 24 2PZ -0.01434 0.01322 -0.00389 -0.00788 0.01535 25 3S -0.00537 0.01983 0.00719 0.01127 -0.22818 26 3PX -0.00068 -0.00020 -0.00004 0.00618 0.00597 27 3PY -0.00133 0.01115 0.00650 0.00813 0.00000 28 3PZ -0.00766 0.00671 -0.00229 -0.00401 -0.00199 29 4XX -0.00028 -0.00037 -0.00039 -0.00056 -0.01538 30 4YY -0.00035 0.00093 0.00031 0.00052 -0.01614 31 4ZZ 0.00066 -0.00067 0.00007 0.00021 -0.01821 32 4XY -0.00009 0.00102 0.00048 0.00101 0.00000 33 4XZ -0.00029 0.00013 -0.00006 0.00019 0.00016 34 4YZ -0.00052 0.00115 0.00023 0.00040 0.00000 35 3 H 1S 0.00693 -0.00283 0.00391 0.00750 -0.06074 36 2S 0.00462 -0.00495 0.00072 0.00195 -0.00498 37 4 C 1S 0.00014 -0.00068 0.00017 0.00153 0.01372 38 2S -0.00109 0.00112 -0.00075 -0.00344 -0.02948 39 2PX -0.00384 0.00550 -0.00043 -0.00597 -0.06258 40 2PY -0.00164 0.00252 0.00053 0.00011 -0.00001 41 2PZ 0.00082 -0.00044 -0.00012 0.00153 0.01285 42 3S -0.00086 -0.00099 -0.00124 -0.00324 0.00285 43 3PX -0.00030 -0.00115 -0.00117 -0.00184 0.01086 44 3PY -0.00087 0.00000 -0.00047 -0.00123 0.00001 45 3PZ 0.00050 0.00252 0.00104 -0.00001 -0.01015 46 4XX -0.00054 0.00112 0.00020 -0.00006 -0.00902 47 4YY -0.00002 0.00006 0.00005 0.00003 0.00053 48 4ZZ 0.00060 -0.00101 -0.00008 0.00048 0.00530 49 4XY -0.00015 0.00067 0.00029 0.00038 0.00000 50 4XZ -0.00017 0.00001 -0.00025 -0.00007 0.00435 51 4YZ -0.00011 0.00005 -0.00020 -0.00008 0.00000 52 5 O 1S 0.00005 -0.00002 0.00014 -0.00008 -0.00300 53 2S -0.00025 0.00000 -0.00027 0.00031 0.00735 54 2PX 0.00170 -0.00558 -0.00087 0.00149 0.03699 55 2PY 0.00005 -0.00214 -0.00019 -0.00173 0.00001 56 2PZ -0.00042 0.00296 0.00033 -0.00022 -0.01433 57 3S -0.00020 0.00142 -0.00017 -0.00030 0.00525 58 3PX 0.00117 -0.00324 -0.00043 0.00115 0.02386 59 3PY 0.00035 -0.00181 -0.00011 -0.00105 0.00001 60 3PZ -0.00048 0.00226 0.00007 -0.00066 -0.01190 61 4XX 0.00001 -0.00022 -0.00003 -0.00004 0.00028 62 4YY -0.00006 0.00005 0.00001 0.00004 -0.00032 63 4ZZ 0.00000 0.00007 0.00002 0.00009 0.00003 64 4XY -0.00002 0.00000 0.00003 -0.00003 0.00000 65 4XZ 0.00004 -0.00008 -0.00003 -0.00002 0.00073 66 4YZ -0.00002 -0.00004 -0.00001 -0.00006 0.00000 67 6 O 1S -0.00044 0.00077 0.00046 -0.00035 -0.00594 68 2S 0.00122 -0.00144 -0.00085 0.00077 0.01163 69 2PX 0.00168 -0.00093 -0.00260 -0.00034 0.01235 70 2PY -0.00196 0.00023 -0.00356 -0.00191 0.00001 71 2PZ -0.00248 0.00395 -0.00028 -0.00207 -0.01686 72 3S 0.00240 -0.00512 -0.00207 0.00227 0.03352 73 3PX 0.00104 -0.00068 -0.00151 -0.00015 0.00735 74 3PY -0.00129 0.00007 -0.00260 -0.00127 0.00001 75 3PZ -0.00148 0.00323 -0.00009 -0.00149 -0.01409 76 4XX -0.00027 0.00040 0.00020 -0.00011 -0.00248 77 4YY -0.00001 0.00018 0.00005 -0.00002 -0.00120 78 4ZZ 0.00005 0.00002 0.00000 -0.00004 -0.00045 79 4XY 0.00001 0.00008 0.00014 0.00007 0.00000 80 4XZ 0.00015 -0.00021 0.00013 0.00025 0.00119 81 4YZ 0.00011 -0.00007 0.00011 0.00006 0.00000 82 7 H 1S -0.00134 0.00118 0.00108 -0.00042 -0.00954 83 2S -0.00148 0.00158 0.00032 -0.00138 -0.01172 84 8 Cl 1S 0.00026 -0.00039 0.00000 -0.00023 -0.00006 85 2S -0.00106 0.00162 -0.00005 0.00097 -0.00033 86 2PX 0.00133 0.00068 -0.00066 0.00037 -0.01084 87 2PY 0.00146 0.00404 0.00230 0.00273 0.02495 88 2PZ -0.00132 0.00052 -0.00143 0.00023 -0.00555 89 3S 0.00114 -0.00336 0.00024 -0.00245 0.00677 90 3PX -0.00386 -0.00206 0.00180 -0.00061 0.02410 91 3PY -0.00551 -0.01062 -0.00603 -0.00749 -0.05781 92 3PZ 0.00308 -0.00138 0.00366 -0.00078 0.01159 93 4S 0.00232 -0.00069 0.00220 0.00009 0.03751 94 4PX -0.00284 -0.00187 -0.00037 -0.00201 -0.00380 95 4PY -0.00118 -0.00606 -0.00190 -0.00392 -0.00205 96 4PZ 0.00225 -0.00249 0.00134 -0.00040 -0.00414 97 5XX 0.00014 -0.00010 -0.00009 -0.00045 -0.00018 98 5YY -0.00075 0.00046 -0.00020 0.00026 -0.00758 99 5ZZ 0.00042 -0.00027 0.00016 0.00022 0.00160 100 5XY 0.00027 0.00016 0.00039 0.00058 0.00742 101 5XZ 0.00016 -0.00039 -0.00018 -0.00012 -0.00309 102 5YZ -0.00023 0.00058 0.00012 -0.00022 0.00533 21 22 23 24 25 21 2S 0.32846 22 2PX -0.03126 0.38500 23 2PY -0.00001 0.00002 0.30977 24 2PZ -0.02974 -0.03488 -0.00004 0.44949 25 3S 0.38117 -0.02922 -0.00001 0.00018 0.52429 26 3PX -0.00915 0.18320 0.00001 -0.00349 -0.03124 27 3PY -0.00001 0.00002 0.16934 -0.00001 -0.00002 28 3PZ -0.00068 -0.00130 -0.00001 0.21143 0.02596 29 4XX -0.00474 -0.01099 -0.00001 0.01274 -0.00801 30 4YY -0.00456 0.01512 0.00000 0.01394 -0.00248 31 4ZZ 0.00133 0.00426 0.00001 -0.02550 0.00292 32 4XY 0.00000 -0.00001 0.01477 0.00000 0.00000 33 4XZ -0.00092 0.01253 0.00000 0.00211 -0.00084 34 4YZ 0.00000 0.00000 0.01261 0.00001 0.00000 35 3 H 1S 0.12264 0.02154 0.00006 -0.27862 0.13059 36 2S 0.01924 0.03218 0.00005 -0.18755 0.00963 37 4 C 1S -0.02884 0.07192 0.00002 -0.02861 -0.00128 38 2S 0.05838 -0.16011 -0.00005 0.06398 0.01859 39 2PX 0.13272 -0.28157 -0.00009 0.11398 0.12988 40 2PY 0.00002 -0.00005 0.04241 0.00004 0.00000 41 2PZ -0.02800 0.07008 0.00004 -0.01122 0.00633 42 3S 0.01314 -0.13226 -0.00003 0.07052 -0.01768 43 3PX -0.00583 -0.05958 -0.00002 0.03761 -0.05478 44 3PY -0.00001 0.00001 0.00090 0.00000 -0.00004 45 3PZ 0.01256 -0.02221 0.00000 -0.00150 0.05259 46 4XX 0.01702 -0.01441 -0.00001 0.00922 0.03303 47 4YY -0.00152 0.00276 0.00000 -0.00042 0.00174 48 4ZZ -0.01229 0.02103 0.00001 -0.01495 -0.02612 49 4XY 0.00001 -0.00001 0.00826 0.00000 0.00001 50 4XZ -0.00870 0.01160 0.00000 0.00744 -0.01438 51 4YZ 0.00001 -0.00001 -0.00150 0.00001 0.00002 52 5 O 1S 0.00683 -0.01076 0.00000 -0.00295 0.00461 53 2S -0.01725 0.03356 0.00000 0.00795 -0.01599 54 2PX -0.07946 0.10235 0.00003 -0.02027 -0.24580 55 2PY -0.00001 0.00001 -0.00733 -0.00002 -0.00009 56 2PZ 0.03005 -0.02421 -0.00001 -0.00138 0.12904 57 3S -0.00893 0.00738 -0.00002 0.01669 0.00563 58 3PX -0.05248 0.07442 0.00001 -0.01497 -0.15552 59 3PY -0.00001 0.00002 -0.00877 -0.00002 -0.00007 60 3PZ 0.02848 -0.03756 -0.00002 0.00554 0.09591 61 4XX -0.00106 -0.00095 0.00000 0.00039 -0.00986 62 4YY -0.00016 0.00185 0.00000 0.00110 0.00031 63 4ZZ 0.00013 0.00319 0.00000 -0.00142 0.00575 64 4XY 0.00000 0.00000 0.00100 0.00000 0.00000 65 4XZ -0.00134 0.00055 0.00000 0.00015 -0.00385 66 4YZ 0.00000 0.00000 0.00027 0.00000 0.00000 67 6 O 1S 0.01175 -0.01968 -0.00001 0.01484 0.03499 68 2S -0.02469 0.04010 0.00002 -0.03208 -0.07221 69 2PX -0.02295 0.03979 0.00002 -0.02787 -0.10835 70 2PY -0.00003 0.00004 -0.01838 -0.00003 -0.00003 71 2PZ 0.04031 -0.06548 -0.00003 0.03624 0.06194 72 3S -0.06000 0.12916 0.00005 -0.08313 -0.17661 73 3PX -0.01220 0.02609 0.00001 -0.02532 -0.05345 74 3PY -0.00002 0.00004 -0.01537 -0.00003 -0.00003 75 3PZ 0.02837 -0.05175 -0.00002 0.02852 0.04892 76 4XX 0.00431 -0.00815 0.00000 0.00609 0.01290 77 4YY 0.00093 -0.00206 0.00000 0.00093 0.00290 78 4ZZ 0.00048 -0.00342 0.00000 0.00224 0.00059 79 4XY 0.00000 0.00000 0.00156 0.00000 0.00000 80 4XZ -0.00296 0.00720 0.00000 -0.00397 -0.00039 81 4YZ 0.00000 0.00000 -0.00042 0.00000 0.00000 82 7 H 1S 0.01922 -0.03725 -0.00002 0.02328 0.06267 83 2S 0.02676 -0.05953 -0.00003 0.03337 0.06835 84 8 Cl 1S -0.00220 0.00414 -0.00648 0.00337 -0.00432 85 2S 0.01024 -0.01693 0.02619 -0.01327 0.02413 86 2PX 0.01492 0.03692 -0.06612 0.02361 0.04146 87 2PY -0.04533 -0.07294 0.10180 -0.05394 -0.07236 88 2PZ 0.01079 0.02281 -0.04579 0.02465 0.00747 89 3S -0.02870 0.03357 -0.05022 0.03103 -0.07215 90 3PX -0.03898 -0.09615 0.16458 -0.05895 -0.08122 91 3PY 0.11648 0.18217 -0.25486 0.13603 0.15127 92 3PZ -0.02741 -0.05645 0.11335 -0.06646 0.00090 93 4S -0.06989 -0.03050 0.05928 -0.02979 -0.10943 94 4PX 0.00948 -0.05410 0.04105 -0.00675 -0.00096 95 4PY 0.01037 0.04997 -0.07758 0.03285 0.01131 96 4PZ 0.00441 -0.00855 0.02707 -0.05349 0.02155 97 5XX 0.00009 -0.01279 -0.00331 0.00416 0.00123 98 5YY 0.01443 0.02028 -0.01182 0.01562 0.01919 99 5ZZ -0.00355 -0.00093 0.00413 -0.01433 -0.00537 100 5XY -0.01476 -0.00229 0.02167 -0.01322 -0.01984 101 5XZ 0.00605 0.00178 -0.01062 -0.00390 0.00719 102 5YZ -0.01034 -0.01223 0.01475 0.00790 -0.01126 26 27 28 29 30 26 3PX 0.11191 27 3PY 0.00001 0.10267 28 3PZ 0.00374 0.00000 0.11400 29 4XX -0.00009 0.00000 0.00501 0.00201 30 4YY 0.00423 0.00000 0.00404 -0.00058 0.00282 31 4ZZ 0.00044 0.00000 -0.00934 -0.00090 -0.00112 32 4XY 0.00000 0.00699 0.00000 0.00000 0.00000 33 4XZ 0.00608 0.00000 0.00274 -0.00021 0.00023 34 4YZ 0.00000 0.00485 0.00001 0.00000 0.00000 35 3 H 1S 0.00060 0.00002 -0.11908 -0.01008 -0.01050 36 2S 0.00557 0.00001 -0.06881 -0.00726 -0.00894 37 4 C 1S 0.01175 0.00000 -0.00120 -0.00742 0.00233 38 2S -0.03658 -0.00002 0.00709 0.01495 -0.00649 39 2PX -0.11861 -0.00005 0.06101 0.00856 -0.01050 40 2PY -0.00002 0.02209 -0.00001 0.00000 0.00000 41 2PZ 0.02113 0.00000 0.01222 -0.00592 0.00229 42 3S -0.02626 -0.00001 0.00927 0.01305 -0.00468 43 3PX -0.00261 0.00000 0.00552 0.00703 -0.00215 44 3PY 0.00002 -0.00022 0.00000 0.00000 0.00000 45 3PZ -0.03160 -0.00001 -0.01040 -0.00427 0.00323 46 4XX -0.01005 -0.00001 0.00464 -0.00013 -0.00036 47 4YY -0.00105 0.00000 0.00080 -0.00071 0.00028 48 4ZZ 0.01257 0.00000 -0.00530 -0.00036 0.00025 49 4XY 0.00000 0.00378 0.00000 0.00000 0.00000 50 4XZ 0.00728 0.00000 0.00180 0.00030 0.00075 51 4YZ -0.00001 -0.00425 0.00001 0.00000 0.00000 52 5 O 1S 0.00012 0.00000 -0.00495 -0.00087 -0.00049 53 2S 0.00512 0.00000 0.00785 0.00176 0.00141 54 2PX 0.10214 0.00005 -0.03148 0.00942 0.00387 55 2PY 0.00001 0.01937 -0.00002 0.00000 0.00000 56 2PZ -0.02225 0.00000 -0.02960 -0.00030 -0.00013 57 3S -0.02063 -0.00002 0.01631 -0.00147 0.00211 58 3PX 0.06459 0.00003 -0.01762 0.00412 0.00329 59 3PY 0.00001 0.01257 -0.00002 0.00000 0.00000 60 3PZ -0.02487 -0.00001 -0.01446 -0.00018 -0.00114 61 4XX 0.00265 0.00000 -0.00061 0.00070 -0.00009 62 4YY 0.00068 0.00000 0.00111 -0.00014 0.00011 63 4ZZ 0.00088 0.00000 -0.00144 -0.00019 0.00006 64 4XY 0.00000 0.00150 0.00000 0.00000 0.00000 65 4XZ 0.00189 0.00000 -0.00178 0.00045 0.00006 66 4YZ 0.00000 0.00078 0.00000 0.00000 0.00000 67 6 O 1S -0.01623 -0.00001 0.00501 -0.00011 0.00004 68 2S 0.03374 0.00002 -0.01085 -0.00035 0.00071 69 2PX 0.05290 0.00003 -0.03192 -0.00132 -0.00126 70 2PY 0.00004 -0.06210 0.00000 0.00000 0.00000 71 2PZ -0.04115 -0.00004 0.00912 -0.00170 -0.00059 72 3S 0.09780 0.00004 -0.02784 -0.00055 -0.00090 73 3PX 0.02892 0.00002 -0.02037 -0.00164 -0.00131 74 3PY 0.00003 -0.04657 0.00000 0.00000 0.00000 75 3PZ -0.03298 -0.00003 0.00424 -0.00157 0.00041 76 4XX -0.00727 0.00000 0.00405 0.00002 0.00019 77 4YY -0.00220 0.00000 -0.00033 -0.00024 0.00022 78 4ZZ -0.00059 0.00000 -0.00013 0.00043 0.00000 79 4XY 0.00000 0.00247 0.00000 0.00000 0.00000 80 4XZ 0.00206 0.00000 -0.00142 -0.00021 0.00029 81 4YZ 0.00000 0.00159 0.00000 0.00000 0.00000 82 7 H 1S -0.03434 -0.00002 0.02151 0.00087 0.00015 83 2S -0.03869 -0.00002 0.01986 0.00142 -0.00168 84 8 Cl 1S -0.00173 0.00114 0.00028 -0.00007 0.00148 85 2S 0.00725 -0.00569 -0.00029 0.00019 -0.00667 86 2PX -0.01567 -0.04670 0.00942 -0.00815 0.01091 87 2PY -0.05044 0.04675 -0.04473 -0.00170 -0.00187 88 2PZ 0.01986 -0.03991 -0.01528 0.00239 0.00848 89 3S -0.01004 0.00881 -0.00113 -0.00116 0.01186 90 3PX 0.03084 0.10874 -0.02083 0.02108 -0.02492 91 3PY 0.12352 -0.11202 0.10080 0.00357 -0.00007 92 3PZ -0.05684 0.09892 0.03274 -0.00556 -0.01952 93 4S -0.02902 0.05241 -0.02739 -0.00004 0.00270 94 4PX 0.01505 0.03028 0.00238 0.01136 -0.01273 95 4PY 0.03993 -0.02556 0.02916 0.00252 -0.00249 96 4PZ -0.01897 0.03426 0.01029 -0.00410 -0.01034 97 5XX -0.00743 -0.00218 0.00082 0.00008 0.00005 98 5YY 0.01189 -0.00594 0.01005 0.00000 0.00077 99 5ZZ -0.00068 0.00134 -0.00766 -0.00028 -0.00035 100 5XY 0.00018 0.01115 -0.00671 0.00037 -0.00093 101 5XZ -0.00003 -0.00650 -0.00229 -0.00039 0.00031 102 5YZ -0.00618 0.00812 0.00402 0.00056 -0.00052 31 32 33 34 35 31 4ZZ 0.00227 32 4XY 0.00000 0.00187 33 4XZ 0.00019 0.00000 0.00080 34 4YZ 0.00000 0.00045 0.00000 0.00148 35 3 H 1S 0.01789 0.00000 -0.00054 -0.00001 0.21232 36 2S 0.01495 0.00000 0.00168 -0.00001 0.13130 37 4 C 1S 0.00250 0.00000 0.00301 0.00000 0.01088 38 2S -0.00631 0.00001 -0.00628 0.00000 -0.02706 39 2PX -0.00756 0.00001 -0.00916 0.00000 -0.03356 40 2PY 0.00000 -0.00848 0.00000 0.00181 -0.00001 41 2PZ 0.00462 0.00000 -0.00467 0.00000 0.01239 42 3S -0.00831 0.00000 -0.00564 0.00000 -0.05122 43 3PX -0.00453 0.00000 -0.00174 0.00000 -0.03363 44 3PY 0.00000 -0.00600 0.00000 0.00072 0.00000 45 3PZ 0.00006 0.00000 -0.00285 0.00000 0.00533 46 4XX -0.00049 0.00000 -0.00032 0.00000 -0.00018 47 4YY 0.00007 0.00000 0.00020 0.00000 -0.00016 48 4ZZ 0.00109 0.00000 0.00037 0.00000 0.00588 49 4XY 0.00000 0.00066 0.00000 0.00052 0.00000 50 4XZ -0.00035 0.00000 0.00059 0.00000 -0.00714 51 4YZ 0.00000 0.00016 0.00000 0.00015 0.00000 52 5 O 1S -0.00020 0.00000 -0.00030 0.00000 0.00268 53 2S 0.00046 0.00000 0.00128 0.00000 -0.00703 54 2PX -0.00324 -0.00001 0.00899 0.00000 -0.02525 55 2PY 0.00000 -0.01086 -0.00001 -0.00184 0.00001 56 2PZ -0.00021 -0.00001 -0.00144 0.00000 0.00996 57 3S 0.00089 0.00000 -0.00136 0.00000 -0.00824 58 3PX -0.00137 0.00000 0.00553 0.00000 -0.01371 59 3PY 0.00000 -0.00642 0.00000 -0.00176 0.00001 60 3PZ -0.00031 0.00000 -0.00198 0.00000 0.00530 61 4XX -0.00031 0.00000 0.00036 0.00000 -0.00143 62 4YY -0.00001 0.00000 0.00004 0.00000 -0.00052 63 4ZZ 0.00017 0.00000 -0.00003 0.00000 0.00130 64 4XY 0.00000 -0.00051 0.00000 -0.00004 0.00000 65 4XZ -0.00018 0.00000 0.00014 0.00000 -0.00095 66 4YZ 0.00000 -0.00049 0.00000 -0.00004 0.00000 67 6 O 1S -0.00185 0.00000 0.00047 0.00000 -0.00636 68 2S 0.00377 0.00000 -0.00145 0.00000 0.01368 69 2PX 0.00522 0.00000 -0.00181 0.00000 0.01575 70 2PY 0.00001 -0.00474 -0.00001 0.00100 0.00002 71 2PZ -0.00323 -0.00001 0.00404 0.00000 -0.01915 72 3S 0.00811 0.00000 0.00365 0.00000 0.03548 73 3PX 0.00396 0.00000 -0.00075 0.00000 0.01594 74 3PY 0.00000 -0.00245 0.00000 0.00059 0.00002 75 3PZ -0.00223 0.00000 0.00095 0.00000 -0.01402 76 4XX -0.00060 0.00000 -0.00005 0.00000 -0.00294 77 4YY -0.00010 0.00000 -0.00011 0.00000 -0.00043 78 4ZZ -0.00019 0.00000 -0.00055 0.00000 -0.00110 79 4XY 0.00000 0.00014 0.00000 0.00010 0.00000 80 4XZ 0.00016 0.00000 0.00013 0.00000 0.00173 81 4YZ 0.00000 0.00036 0.00000 -0.00008 0.00000 82 7 H 1S -0.00283 0.00000 0.00056 0.00000 -0.01165 83 2S -0.00263 0.00000 -0.00089 0.00000 -0.01361 84 8 Cl 1S -0.00069 -0.00145 0.00050 -0.00105 -0.00277 85 2S 0.00264 0.00633 -0.00216 0.00452 0.01137 86 2PX -0.00084 0.00266 0.00071 -0.00554 -0.00450 87 2PY 0.00137 0.01048 -0.00484 0.00790 0.01047 88 2PZ -0.00803 -0.00495 -0.00280 0.00619 -0.02943 89 3S -0.00542 -0.01178 0.00387 -0.00806 -0.03047 90 3PX 0.00116 -0.00859 -0.00155 0.01132 0.01210 91 3PY -0.00253 -0.02234 0.01029 -0.01677 -0.02922 92 3PZ 0.02012 0.01046 0.00740 -0.01644 0.07930 93 4S -0.00057 -0.00121 -0.00034 -0.00068 -0.00821 94 4PX -0.00057 -0.00664 -0.00072 0.00445 0.00202 95 4PY 0.00024 -0.00933 0.00354 -0.00696 -0.01070 96 4PZ 0.01190 0.00401 0.00453 -0.01007 0.05960 97 5XX -0.00036 0.00032 -0.00055 -0.00029 -0.00291 98 5YY -0.00056 -0.00089 0.00097 -0.00065 -0.00363 99 5ZZ 0.00066 0.00009 -0.00029 0.00052 0.00692 100 5XY 0.00067 0.00103 -0.00014 0.00115 0.00283 101 5XZ 0.00007 -0.00048 -0.00006 -0.00023 0.00391 102 5YZ -0.00021 0.00101 -0.00019 0.00040 -0.00750 36 37 38 39 40 36 2S 0.11216 37 4 C 1S 0.02015 2.05162 38 2S -0.04590 -0.07517 0.37520 39 2PX -0.04035 -0.00326 0.00981 0.43769 40 2PY -0.00002 -0.00001 0.00002 -0.00001 0.29632 41 2PZ 0.02830 0.01272 -0.02802 0.02158 -0.00005 42 3S -0.06136 -0.11088 0.21549 0.05760 0.00001 43 3PX -0.02703 -0.03631 0.05466 0.06958 0.00004 44 3PY 0.00001 0.00000 0.00000 0.00001 0.14610 45 3PZ -0.01315 -0.00269 0.00246 -0.02530 0.00008 46 4XX -0.00672 -0.01540 -0.00468 0.00920 0.00001 47 4YY 0.00050 -0.00865 -0.02247 0.00697 0.00001 48 4ZZ 0.01118 -0.01431 -0.00681 -0.00669 -0.00002 49 4XY 0.00000 0.00000 0.00000 0.00001 -0.01326 50 4XZ -0.00311 -0.00143 0.00369 -0.01760 0.00000 51 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.00589 52 5 O 1S -0.00526 0.01272 -0.01412 0.03756 -0.00002 53 2S 0.01007 -0.02536 0.02906 -0.08861 0.00004 54 2PX 0.00699 -0.07769 0.17280 -0.17059 0.00015 55 2PY 0.00002 0.00004 -0.00010 0.00015 0.33263 56 2PZ -0.05364 -0.07494 0.17019 -0.25605 0.00026 57 3S 0.01314 0.00358 -0.06151 0.00692 0.00002 58 3PX 0.01060 -0.03511 0.07384 -0.08707 0.00008 59 3PY 0.00001 0.00003 -0.00005 0.00007 0.20290 60 3PZ -0.03639 -0.04308 0.08925 -0.11948 0.00015 61 4XX -0.00007 -0.00364 0.00960 0.00006 0.00001 62 4YY 0.00013 0.00296 -0.00405 0.00280 -0.00002 63 4ZZ -0.00140 -0.00320 0.00770 -0.01536 0.00001 64 4XY 0.00000 0.00000 -0.00001 0.00001 0.01705 65 4XZ -0.00193 -0.00748 0.01523 -0.01358 0.00002 66 4YZ 0.00000 0.00000 -0.00001 0.00001 0.01623 67 6 O 1S -0.01136 0.00795 -0.00790 0.00803 0.00002 68 2S 0.02198 -0.01622 0.01673 -0.01689 -0.00006 69 2PX 0.02358 -0.00991 0.01293 0.01178 -0.00002 70 2PY 0.00006 -0.00005 0.00012 -0.00004 0.16270 71 2PZ -0.03866 0.08316 -0.18191 0.06208 0.00032 72 3S 0.06466 0.01108 -0.04882 -0.04040 -0.00002 73 3PX 0.01844 0.00525 -0.01224 0.00254 -0.00001 74 3PY 0.00005 -0.00003 0.00006 -0.00003 0.09187 75 3PZ -0.03075 0.04402 -0.09170 0.03656 0.00017 76 4XX -0.00426 0.00232 -0.00449 0.00492 0.00000 77 4YY -0.00134 0.00233 -0.00329 0.00138 0.00002 78 4ZZ -0.00181 -0.01018 0.01896 -0.00327 -0.00002 79 4XY 0.00000 0.00000 0.00000 0.00001 -0.00551 80 4XZ 0.00171 -0.00156 0.00396 -0.01213 -0.00001 81 4YZ 0.00000 0.00001 -0.00002 0.00000 -0.01275 82 7 H 1S -0.01674 0.01032 -0.02104 0.01639 0.00002 83 2S -0.02140 0.00473 -0.00741 0.04121 0.00002 84 8 Cl 1S -0.00221 0.00068 -0.00113 -0.00270 0.00194 85 2S 0.00794 -0.00328 0.00578 0.01127 -0.00838 86 2PX -0.00420 0.00834 -0.02242 -0.03447 -0.00356 87 2PY 0.00730 -0.00350 0.00594 0.01498 0.00084 88 2PZ -0.05857 -0.00199 0.00454 0.00686 0.00052 89 3S -0.01611 0.00550 -0.01379 -0.02853 0.02211 90 3PX 0.00851 -0.02105 0.06229 0.09310 0.00587 91 3PY -0.01881 0.00852 -0.01687 -0.03998 -0.00079 92 3PZ 0.14172 0.00539 -0.01089 -0.01781 -0.00248 93 4S 0.00629 0.00418 -0.00585 -0.00820 0.01693 94 4PX -0.00492 -0.01660 0.04234 0.06353 -0.00278 95 4PY 0.00205 0.00373 -0.00496 -0.01502 0.00761 96 4PZ 0.08383 0.00598 -0.01362 -0.02147 -0.00298 97 5XX -0.00298 -0.00242 0.00491 0.00860 -0.00343 98 5YY -0.00403 0.00069 -0.00226 -0.00532 0.00139 99 5ZZ 0.00462 0.00013 -0.00109 -0.00384 0.00164 100 5XY 0.00495 0.00067 -0.00111 -0.00549 0.00251 101 5XZ 0.00072 0.00017 -0.00075 -0.00043 -0.00053 102 5YZ -0.00195 -0.00153 0.00344 0.00597 0.00011 41 42 43 44 45 41 2PZ 0.37890 42 3S -0.01545 0.17059 43 3PX -0.06268 0.04885 0.05812 44 3PY 0.00007 0.00000 0.00001 0.07442 45 3PZ 0.02573 0.00092 -0.02169 0.00001 0.06101 46 4XX -0.01074 -0.00021 -0.00375 -0.00001 0.01099 47 4YY -0.00017 -0.00977 -0.00258 0.00000 0.00022 48 4ZZ 0.02056 -0.00855 0.00184 0.00000 -0.01158 49 4XY 0.00000 0.00000 0.00000 -0.00689 -0.00001 50 4XZ -0.01573 -0.00118 0.00542 -0.00001 0.00160 51 4YZ -0.00002 0.00000 0.00000 -0.00282 0.00001 52 5 O 1S 0.03244 0.02296 -0.00137 0.00000 -0.00289 53 2S -0.06865 -0.06631 0.01482 -0.00001 0.01601 54 2PX -0.25773 0.08466 0.08275 0.00007 -0.12440 55 2PY 0.00026 -0.00006 0.00004 0.16574 0.00003 56 2PZ -0.09666 0.11223 -0.04568 0.00002 0.13670 57 3S -0.01509 -0.12324 0.01994 -0.00002 0.03599 58 3PX -0.13104 0.03310 0.04725 0.00005 -0.07877 59 3PY 0.00015 -0.00004 0.00002 0.10079 0.00001 60 3PZ -0.04769 0.06668 -0.02472 0.00001 0.09059 61 4XX -0.01492 0.00632 0.00514 0.00000 -0.00849 62 4YY 0.00475 -0.00142 -0.00107 -0.00001 -0.00098 63 4ZZ 0.00420 0.00549 -0.00481 0.00000 0.00620 64 4XY 0.00002 0.00000 0.00000 0.00842 0.00001 65 4XZ -0.01077 0.00831 0.00177 0.00000 0.00070 66 4YZ 0.00001 0.00000 0.00000 0.00805 0.00000 67 6 O 1S -0.03822 0.01584 -0.01628 -0.00001 0.01204 68 2S 0.09092 -0.04191 0.03192 0.00002 -0.03315 69 2PX 0.03668 0.02094 0.08066 -0.00003 0.04952 70 2PY 0.00032 0.00004 -0.00004 0.08133 0.00003 71 2PZ -0.34684 -0.09811 0.05230 0.00004 0.01983 72 3S 0.03238 -0.09175 0.06782 0.00005 -0.08804 73 3PX 0.01752 -0.00191 0.04150 -0.00002 0.03167 74 3PY 0.00017 0.00001 -0.00002 0.04582 0.00000 75 3PZ -0.18534 -0.04586 0.03008 0.00001 0.03232 76 4XX -0.00587 -0.00407 -0.00469 0.00000 -0.00140 77 4YY -0.00270 -0.00082 -0.00026 0.00000 0.00365 78 4ZZ 0.01479 0.01150 -0.00081 -0.00001 0.00336 79 4XY -0.00001 0.00000 0.00000 -0.00270 0.00000 80 4XZ 0.00875 0.00149 -0.00623 0.00000 -0.00038 81 4YZ -0.00002 -0.00001 0.00000 -0.00632 0.00000 82 7 H 1S -0.03732 -0.02679 -0.02908 0.00002 -0.02679 83 2S -0.03013 0.00155 -0.01473 0.00000 0.00699 84 8 Cl 1S 0.00011 -0.00306 -0.00173 0.00188 0.00048 85 2S -0.00024 0.01081 0.00696 -0.00750 -0.00036 86 2PX 0.00693 -0.05267 -0.02585 -0.00119 0.02961 87 2PY -0.00086 0.01041 0.00918 -0.00962 0.02179 88 2PZ -0.00016 0.02301 0.01836 0.00965 0.01113 89 3S 0.00052 -0.00540 -0.00711 0.01434 -0.00032 90 3PX -0.01722 0.10910 0.06097 0.01040 -0.06357 91 3PY 0.00126 -0.02390 -0.01013 0.02272 -0.04810 92 3PZ 0.00085 -0.07331 -0.05397 -0.02337 -0.02051 93 4S -0.00649 0.00256 0.00610 0.00447 0.00124 94 4PX -0.01040 0.06299 0.03037 0.00559 -0.03031 95 4PY -0.00547 -0.00500 0.00193 0.01226 -0.02429 96 4PZ 0.00019 -0.04737 -0.03204 -0.01115 -0.01116 97 5XX -0.00114 0.00358 0.00125 -0.00186 0.00276 98 5YY 0.00029 -0.00344 -0.00196 0.00164 -0.00267 99 5ZZ 0.00082 -0.00085 -0.00030 0.00087 0.00050 100 5XY 0.00044 0.00100 0.00115 0.00000 -0.00251 101 5XZ -0.00012 -0.00124 -0.00118 0.00047 0.00104 102 5YZ -0.00153 0.00324 0.00184 -0.00123 0.00001 46 47 48 49 50 46 4XX 0.00544 47 4YY 0.00086 0.00176 48 4ZZ -0.00506 -0.00028 0.00651 49 4XY 0.00000 0.00000 0.00000 0.00128 50 4XZ -0.00031 -0.00079 -0.00001 0.00000 0.00365 51 4YZ 0.00000 0.00000 0.00000 0.00111 0.00000 52 5 O 1S -0.00442 0.00455 -0.00212 0.00001 -0.01229 53 2S 0.00646 -0.01002 0.00329 -0.00001 0.02440 54 2PX -0.03887 -0.01228 0.02373 -0.00001 0.01684 55 2PY -0.00002 0.00004 0.00000 -0.02437 -0.00002 56 2PZ 0.03368 -0.00929 -0.04541 -0.00002 0.01032 57 3S 0.01174 -0.00502 0.00504 -0.00002 0.02508 58 3PX -0.02583 -0.00559 0.01795 -0.00001 0.00894 59 3PY -0.00001 0.00002 0.00000 -0.01603 -0.00001 60 3PZ 0.02371 -0.00415 -0.02982 -0.00001 0.00495 61 4XX -0.00200 -0.00042 0.00108 0.00000 0.00012 62 4YY -0.00027 0.00032 0.00037 0.00000 -0.00053 63 4ZZ 0.00113 -0.00044 -0.00161 0.00000 -0.00010 64 4XY 0.00000 0.00000 0.00000 -0.00111 0.00000 65 4XZ -0.00019 -0.00098 -0.00068 0.00000 0.00100 66 4YZ 0.00000 0.00000 0.00000 -0.00103 0.00000 67 6 O 1S 0.00735 0.00303 -0.01239 0.00000 0.00006 68 2S -0.01512 -0.00662 0.02668 0.00000 -0.00033 69 2PX -0.00812 -0.00335 0.00824 -0.00002 0.02766 70 2PY -0.00002 -0.00005 0.00006 0.00371 -0.00001 71 2PZ 0.02892 0.01340 -0.02971 -0.00001 0.01420 72 3S -0.03042 -0.00506 0.04393 -0.00001 0.00872 73 3PX -0.00253 -0.00092 0.00353 -0.00001 0.01563 74 3PY -0.00001 -0.00004 0.00005 0.00397 0.00000 75 3PZ 0.01978 0.00714 -0.02064 0.00000 0.00921 76 4XX 0.00169 0.00050 -0.00139 0.00000 -0.00201 77 4YY 0.00088 0.00032 -0.00104 0.00000 0.00034 78 4ZZ -0.00045 -0.00120 0.00020 0.00000 -0.00014 79 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 80 4XZ -0.00065 -0.00032 0.00044 0.00000 -0.00082 81 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 82 7 H 1S 0.00651 0.00213 -0.00417 0.00001 -0.01369 83 2S 0.01147 0.00223 -0.01146 0.00000 -0.00646 84 8 Cl 1S -0.00031 0.00022 0.00023 -0.00003 0.00014 85 2S 0.00112 -0.00102 -0.00109 0.00022 -0.00062 86 2PX -0.00146 0.00138 0.00101 -0.00393 0.00150 87 2PY -0.00107 0.00030 -0.00082 0.00222 -0.00208 88 2PZ 0.00043 0.00026 -0.00047 -0.00037 0.00079 89 3S -0.00289 0.00119 0.00184 -0.00063 0.00122 90 3PX 0.00367 -0.00261 -0.00195 0.01128 -0.00431 91 3PY 0.00229 -0.00089 0.00193 -0.00625 0.00522 92 3PZ -0.00087 -0.00018 0.00121 0.00085 -0.00243 93 4S -0.00435 0.00063 0.00274 0.00118 0.00049 94 4PX 0.00487 -0.00155 -0.00387 0.00507 -0.00287 95 4PY -0.00127 -0.00046 0.00226 -0.00210 0.00217 96 4PZ -0.00035 -0.00002 0.00138 -0.00065 -0.00102 97 5XX 0.00051 -0.00004 -0.00083 -0.00008 -0.00031 98 5YY 0.00044 -0.00004 -0.00003 -0.00037 0.00059 99 5ZZ -0.00054 -0.00002 0.00060 0.00015 -0.00017 100 5XY -0.00112 -0.00006 0.00101 0.00067 -0.00001 101 5XZ 0.00020 0.00005 -0.00008 -0.00029 -0.00025 102 5YZ 0.00006 -0.00003 -0.00048 0.00038 0.00007 51 52 53 54 55 51 4YZ 0.00313 52 5 O 1S 0.00000 2.07874 53 2S -0.00001 -0.18250 0.50602 54 2PX -0.00003 0.03237 -0.05925 0.69256 55 2PY -0.03099 -0.00002 0.00004 0.00006 0.58670 56 2PZ 0.00001 0.02984 -0.06473 -0.09955 -0.00008 57 3S -0.00001 -0.24179 0.58682 -0.22830 0.00011 58 3PX -0.00002 0.02651 -0.04657 0.40536 0.00007 59 3PY -0.02185 -0.00001 0.00003 0.00007 0.38361 60 3PZ 0.00001 0.02445 -0.05064 -0.11247 -0.00003 61 4XX 0.00000 -0.01101 -0.01031 0.03733 0.00001 62 4YY 0.00000 -0.01343 -0.00684 -0.00222 -0.00002 63 4ZZ 0.00000 -0.01121 -0.01044 -0.00646 0.00000 64 4XY -0.00129 0.00000 0.00000 -0.00001 0.02728 65 4XZ 0.00000 0.00103 -0.00060 0.01935 0.00000 66 4YZ -0.00104 0.00000 0.00000 0.00000 0.02469 67 6 O 1S 0.00001 -0.00021 0.00080 -0.01600 -0.00001 68 2S -0.00002 0.00023 0.00100 0.02006 0.00003 69 2PX -0.00001 -0.01222 0.02210 -0.00888 -0.00004 70 2PY 0.04200 0.00001 -0.00001 0.00002 -0.17348 71 2PZ 0.00006 -0.01255 0.02312 -0.02907 -0.00020 72 3S -0.00003 -0.00481 0.01008 0.18298 0.00011 73 3PX 0.00000 -0.00984 0.01600 -0.02898 -0.00003 74 3PY 0.03133 0.00000 0.00000 0.00004 -0.15807 75 3PZ 0.00004 -0.00399 0.00572 -0.05706 -0.00018 76 4XX 0.00000 0.00061 -0.00087 -0.00967 0.00000 77 4YY 0.00000 -0.00051 0.00115 -0.00710 0.00000 78 4ZZ 0.00000 -0.00078 0.00188 -0.00288 -0.00001 79 4XY -0.00135 0.00000 0.00000 0.00000 0.00496 80 4XZ 0.00000 0.00020 -0.00027 0.00368 0.00000 81 4YZ -0.00130 0.00000 0.00000 0.00000 -0.00206 82 7 H 1S 0.00000 0.00413 -0.00751 -0.01799 0.00001 83 2S 0.00001 -0.00312 0.00566 -0.07661 -0.00002 84 8 Cl 1S -0.00006 -0.00007 0.00013 0.00196 0.00122 85 2S 0.00037 0.00026 -0.00088 -0.00822 -0.00606 86 2PX -0.00015 -0.00138 0.00190 0.01485 0.02490 87 2PY 0.00007 0.00078 -0.00545 -0.01831 -0.01042 88 2PZ 0.00013 -0.00066 0.00000 0.00167 0.00824 89 3S 0.00003 -0.00040 0.00254 0.02184 0.00950 90 3PX 0.00001 0.00294 -0.00789 -0.04152 -0.06522 91 3PY -0.00022 -0.00247 0.01187 0.05003 0.02725 92 3PZ -0.00010 0.00152 -0.00137 -0.00546 -0.02316 93 4S -0.00339 -0.00012 0.00001 0.01790 0.02274 94 4PX 0.00150 0.00183 -0.00473 -0.03696 -0.04307 95 4PY -0.00161 -0.00082 0.00423 0.03250 0.02253 96 4PZ -0.00008 0.00090 -0.00073 -0.00060 -0.00684 97 5XX 0.00004 0.00046 -0.00146 -0.00449 -0.00222 98 5YY 0.00013 -0.00048 0.00191 0.00391 0.00209 99 5ZZ 0.00011 0.00005 -0.00025 0.00170 -0.00005 100 5XY 0.00005 0.00002 0.00000 0.00558 -0.00214 101 5XZ 0.00020 0.00014 -0.00027 -0.00087 0.00019 102 5YZ -0.00008 0.00008 -0.00031 -0.00149 -0.00173 56 57 58 59 60 56 2PZ 0.71064 57 3S -0.16730 0.75804 58 3PX -0.10878 -0.13543 0.24316 59 3PY -0.00003 0.00007 0.00006 0.25295 60 3PZ 0.43499 -0.09606 -0.09599 -0.00001 0.27321 61 4XX -0.01130 -0.01954 0.02208 0.00001 -0.00927 62 4YY -0.00539 -0.00618 -0.00056 -0.00002 -0.00303 63 4ZZ 0.03410 -0.01689 -0.00582 0.00000 0.02063 64 4XY 0.00000 0.00001 -0.00001 0.01763 0.00000 65 4XZ 0.02051 -0.00943 0.00941 0.00000 0.01076 66 4YZ -0.00001 0.00001 0.00000 0.01585 -0.00001 67 6 O 1S 0.02138 -0.01193 -0.01299 -0.00001 0.00912 68 2S -0.04095 0.02448 0.01691 0.00001 -0.01526 69 2PX 0.06333 0.10094 0.00604 -0.00004 0.05986 70 2PY -0.00019 -0.00004 0.00003 -0.14819 -0.00016 71 2PZ 0.14365 0.07209 -0.02923 -0.00016 0.11284 72 3S -0.18162 0.03680 0.12498 0.00007 -0.10658 73 3PX 0.04888 0.06657 -0.01115 -0.00003 0.04408 74 3PY -0.00018 -0.00002 0.00003 -0.12743 -0.00014 75 3PZ 0.13725 0.04108 -0.04258 -0.00014 0.10262 76 4XX 0.00085 -0.00276 -0.00685 0.00000 0.00060 77 4YY 0.00562 0.00366 -0.00427 0.00000 0.00411 78 4ZZ 0.00942 -0.00086 -0.00252 0.00000 0.00505 79 4XY 0.00000 0.00000 0.00000 0.00432 0.00000 80 4XZ 0.00059 -0.00618 0.00198 0.00000 -0.00191 81 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 82 7 H 1S -0.02153 -0.03284 -0.01750 0.00001 -0.01694 83 2S 0.03450 0.00565 -0.05254 -0.00002 0.02518 84 8 Cl 1S -0.00090 0.00020 0.00162 0.00037 -0.00104 85 2S 0.00435 0.00103 -0.00619 -0.00233 0.00488 86 2PX -0.00393 0.01642 0.01818 0.01944 -0.00694 87 2PY 0.00557 0.01268 -0.00978 -0.00620 0.00717 88 2PZ -0.00169 0.01200 0.00213 0.00317 0.00037 89 3S -0.00944 -0.00621 0.01350 0.00349 -0.01094 90 3PX 0.01027 -0.02390 -0.04247 -0.05308 0.02028 91 3PY -0.01549 -0.01811 0.02879 0.01676 -0.01579 92 3PZ 0.00489 -0.02376 -0.00244 -0.00972 -0.00120 93 4S -0.01375 0.00163 0.01140 0.01475 -0.00952 94 4PX 0.01719 -0.01351 -0.03268 -0.03389 0.01898 95 4PY -0.01531 -0.00867 0.01872 0.01415 -0.01191 96 4PZ 0.00720 -0.01375 0.00033 -0.00117 0.00169 97 5XX 0.00191 0.00024 -0.00282 -0.00106 0.00189 98 5YY 0.00014 -0.00042 0.00240 0.00121 -0.00069 99 5ZZ -0.00041 -0.00020 0.00117 -0.00035 -0.00048 100 5XY -0.00296 -0.00142 0.00324 -0.00181 -0.00226 101 5XZ 0.00033 -0.00017 -0.00043 0.00011 0.00007 102 5YZ 0.00022 0.00030 -0.00115 -0.00105 0.00066 61 62 63 64 65 61 4XX 0.00247 62 4YY 0.00013 0.00033 63 4ZZ -0.00050 0.00004 0.00211 64 4XY 0.00000 0.00000 0.00000 0.00129 65 4XZ 0.00081 -0.00032 0.00090 0.00000 0.00139 66 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 67 6 O 1S 0.00032 0.00007 0.00031 0.00000 -0.00018 68 2S -0.00115 0.00056 -0.00004 0.00000 -0.00012 69 2PX -0.00673 -0.00188 -0.00007 0.00000 0.00213 70 2PY 0.00000 0.00000 0.00000 -0.00456 0.00000 71 2PZ -0.00108 -0.00288 -0.00320 0.00000 0.00069 72 3S 0.00673 0.00087 -0.00800 0.00000 -0.00042 73 3PX -0.00529 -0.00108 0.00045 0.00000 0.00064 74 3PY 0.00000 0.00000 0.00000 -0.00492 0.00000 75 3PZ -0.00342 -0.00194 0.00072 0.00000 0.00103 76 4XX -0.00005 0.00009 0.00006 0.00000 -0.00034 77 4YY -0.00044 -0.00006 0.00010 0.00000 -0.00008 78 4ZZ -0.00033 -0.00009 0.00079 0.00000 0.00049 79 4XY 0.00000 0.00000 0.00000 0.00012 0.00000 80 4XZ 0.00017 0.00008 0.00049 0.00000 0.00020 81 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 82 7 H 1S 0.00222 0.00078 -0.00034 0.00000 -0.00161 83 2S -0.00222 -0.00008 0.00102 0.00000 -0.00143 84 8 Cl 1S 0.00006 -0.00002 -0.00010 0.00006 0.00003 85 2S -0.00039 -0.00012 0.00030 -0.00033 -0.00005 86 2PX -0.00045 -0.00036 -0.00085 0.00064 0.00036 87 2PY -0.00127 -0.00104 -0.00078 -0.00027 -0.00001 88 2PZ -0.00044 -0.00031 -0.00104 0.00006 0.00011 89 3S 0.00109 0.00060 -0.00003 0.00082 0.00021 90 3PX -0.00010 -0.00082 0.00025 -0.00195 -0.00059 91 3PY 0.00200 0.00126 0.00087 0.00072 0.00045 92 3PZ 0.00091 0.00004 0.00157 -0.00028 -0.00016 93 4S 0.00094 -0.00015 -0.00095 0.00137 0.00015 94 4PX -0.00052 -0.00039 0.00063 -0.00155 -0.00034 95 4PY 0.00157 0.00031 -0.00025 0.00094 0.00033 96 4PZ 0.00032 0.00004 0.00119 -0.00004 -0.00001 97 5XX -0.00007 -0.00005 -0.00006 -0.00014 -0.00001 98 5YY 0.00009 0.00012 0.00014 0.00008 0.00007 99 5ZZ 0.00001 -0.00006 0.00000 0.00002 0.00004 100 5XY 0.00022 -0.00005 -0.00007 0.00000 0.00008 101 5XZ -0.00003 0.00001 0.00002 -0.00003 -0.00003 102 5YZ 0.00004 -0.00004 -0.00009 -0.00003 0.00002 66 67 68 69 70 66 4YZ 0.00109 67 6 O 1S 0.00000 2.07502 68 2S 0.00000 -0.17885 0.51109 69 2PX 0.00000 -0.02924 0.05663 0.63770 70 2PY -0.00149 0.00002 -0.00004 -0.00004 0.77659 71 2PZ 0.00000 -0.02844 0.06102 0.07750 0.00010 72 3S 0.00001 -0.23818 0.57812 0.17663 -0.00007 73 3PX 0.00000 -0.02046 0.04488 0.36129 -0.00004 74 3PY -0.00260 0.00001 -0.00003 -0.00005 0.55441 75 3PZ 0.00000 -0.02062 0.04377 0.08939 0.00011 76 4XX 0.00000 -0.01959 0.00762 -0.04495 -0.00001 77 4YY 0.00000 -0.01228 -0.00882 0.00648 0.00003 78 4ZZ 0.00000 -0.01456 -0.00370 0.00414 -0.00002 79 4XY 0.00002 0.00000 0.00001 0.00001 -0.02556 80 4XZ 0.00000 0.00542 -0.01209 -0.01930 0.00000 81 4YZ -0.00034 0.00000 0.00000 0.00000 -0.03066 82 7 H 1S 0.00000 -0.03267 0.07725 -0.31542 -0.00002 83 2S 0.00000 0.01409 -0.03300 -0.13706 -0.00003 84 8 Cl 1S 0.00004 0.00019 -0.00005 -0.00080 0.00148 85 2S -0.00022 -0.00035 -0.00011 0.00269 -0.00381 86 2PX 0.00093 0.00120 0.00105 -0.00373 0.01931 87 2PY -0.00024 0.00015 0.00196 0.00368 -0.00373 88 2PZ 0.00018 -0.00134 0.00542 0.00488 -0.00592 89 3S 0.00061 0.00212 -0.00353 -0.01196 0.02261 90 3PX -0.00282 -0.00256 -0.00018 0.01078 -0.05221 91 3PY 0.00072 -0.00050 -0.00544 -0.01011 0.00984 92 3PZ -0.00065 0.00360 -0.01547 -0.01478 0.01823 93 4S 0.00086 -0.00471 0.01046 0.01237 -0.04301 94 4PX -0.00181 0.00359 -0.01034 -0.00463 -0.00567 95 4PY 0.00071 -0.00277 0.00231 0.00194 -0.01609 96 4PZ -0.00017 -0.00054 -0.00346 0.00004 0.01143 97 5XX -0.00012 0.00100 -0.00156 -0.00092 -0.00117 98 5YY 0.00010 0.00050 -0.00149 -0.00165 0.00410 99 5ZZ 0.00002 -0.00044 0.00122 0.00168 0.00197 100 5XY -0.00004 -0.00077 0.00144 0.00093 0.00023 101 5XZ 0.00001 0.00046 -0.00085 -0.00261 0.00356 102 5YZ -0.00006 0.00035 -0.00077 0.00034 -0.00191 71 72 73 74 75 71 2PZ 0.62002 72 3S 0.12814 0.76819 73 3PX 0.07178 0.11360 0.20775 74 3PY 0.00012 -0.00003 -0.00003 0.39808 75 3PZ 0.36625 0.06746 0.06773 0.00010 0.22630 76 4XX 0.01087 -0.00206 -0.02439 0.00000 0.00429 77 4YY 0.00652 -0.01039 0.00386 0.00002 0.00487 78 4ZZ -0.02768 -0.01121 0.00091 -0.00001 -0.01427 79 4XY 0.00000 0.00001 0.00001 -0.01824 0.00000 80 4XZ -0.02427 -0.01796 -0.01190 0.00000 -0.01547 81 4YZ 0.00001 0.00000 0.00000 -0.02130 0.00000 82 7 H 1S 0.04764 0.02750 -0.17253 0.00000 0.00838 83 2S 0.04865 -0.08364 -0.07371 -0.00001 0.02490 84 8 Cl 1S -0.00067 -0.00079 -0.00108 0.00095 -0.00024 85 2S 0.00214 0.00051 0.00332 -0.00199 0.00104 86 2PX -0.00393 -0.01495 -0.00596 0.01519 0.00384 87 2PY 0.00216 -0.01616 0.00229 -0.00159 0.00660 88 2PZ 0.00457 -0.00515 0.00073 -0.00616 0.00682 89 3S -0.00915 -0.00575 -0.00928 0.01386 -0.00521 90 3PX 0.01144 0.02753 0.01119 -0.04081 -0.00586 91 3PY -0.00631 0.04065 -0.00496 0.00388 -0.01842 92 3PZ -0.01338 0.01396 0.00102 0.01558 -0.01864 93 4S 0.00304 0.01551 0.00638 -0.03284 0.00270 94 4PX 0.00891 -0.00654 -0.00019 -0.00526 -0.00025 95 4PY -0.00137 0.02835 0.00169 -0.01394 -0.00811 96 4PZ -0.00315 0.01849 0.00583 0.00952 -0.00785 97 5XX 0.00173 -0.00629 -0.00082 -0.00050 0.00207 98 5YY -0.00034 0.00112 -0.00105 0.00276 -0.00112 99 5ZZ -0.00247 0.00239 0.00104 0.00129 -0.00148 100 5XY -0.00395 0.00511 0.00068 0.00007 -0.00322 101 5XZ -0.00028 -0.00207 -0.00151 0.00260 -0.00009 102 5YZ 0.00207 -0.00227 0.00015 -0.00127 0.00149 76 77 78 79 80 76 4XX 0.00419 77 4YY -0.00024 0.00055 78 4ZZ -0.00074 0.00003 0.00206 79 4XY 0.00000 0.00000 0.00000 0.00086 80 4XZ 0.00050 -0.00023 0.00090 0.00000 0.00176 81 4YZ 0.00000 0.00000 0.00000 0.00101 0.00000 82 7 H 1S 0.02710 -0.00408 -0.00580 0.00000 0.00438 83 2S 0.01232 0.00033 -0.00209 0.00000 0.00139 84 8 Cl 1S 0.00021 0.00025 0.00010 0.00000 0.00013 85 2S -0.00058 -0.00076 -0.00011 0.00003 -0.00041 86 2PX 0.00174 0.00218 0.00034 -0.00133 0.00135 87 2PY 0.00032 0.00077 0.00078 0.00019 -0.00025 88 2PZ -0.00008 0.00047 0.00090 0.00070 -0.00057 89 3S 0.00074 0.00075 -0.00009 -0.00092 0.00137 90 3PX -0.00226 -0.00330 0.00063 0.00406 -0.00334 91 3PY -0.00127 -0.00291 -0.00207 -0.00085 0.00084 92 3PZ -0.00087 -0.00214 -0.00312 -0.00227 0.00122 93 4S -0.00081 0.00049 -0.00035 0.00155 -0.00031 94 4PX -0.00008 -0.00155 0.00074 0.00130 -0.00180 95 4PY -0.00123 -0.00141 -0.00114 0.00041 0.00002 96 4PZ -0.00111 -0.00117 -0.00206 -0.00137 0.00061 97 5XX 0.00032 0.00018 0.00021 -0.00001 -0.00020 98 5YY 0.00000 -0.00015 -0.00013 -0.00016 0.00015 99 5ZZ -0.00027 -0.00001 0.00005 -0.00001 0.00015 100 5XY -0.00040 -0.00018 -0.00002 0.00008 0.00021 101 5XZ 0.00020 0.00005 0.00000 -0.00014 0.00013 102 5YZ 0.00011 0.00002 0.00004 0.00007 -0.00025 81 82 83 84 85 81 4YZ 0.00136 82 7 H 1S 0.00000 0.18870 83 2S 0.00000 0.07596 0.05084 84 8 Cl 1S -0.00009 0.00008 -0.00051 2.16086 85 2S 0.00030 -0.00021 0.00219 -0.61832 2.39026 86 2PX -0.00052 -0.00053 -0.00933 -0.00242 0.01136 87 2PY 0.00006 -0.00082 0.00157 0.00410 -0.01986 88 2PZ 0.00030 -0.00178 -0.00220 -0.00164 0.00770 89 3S -0.00131 0.00262 -0.00336 0.05064 -0.45601 90 3PX 0.00174 0.00082 0.02334 0.00624 -0.02940 91 3PY -0.00024 0.00240 -0.00321 -0.01048 0.05103 92 3PZ -0.00061 0.00588 0.00555 0.00419 -0.01970 93 4S 0.00107 -0.00545 -0.00615 0.06815 -0.28701 94 4PX 0.00031 0.00562 0.01899 0.00225 -0.01104 95 4PY 0.00041 -0.00158 -0.00349 -0.00381 0.01978 96 4PZ -0.00034 -0.00047 -0.00063 0.00159 -0.00768 97 5XX 0.00012 0.00093 0.00175 0.02300 -0.02703 98 5YY -0.00017 0.00037 -0.00031 0.02385 -0.03078 99 5ZZ -0.00011 -0.00134 -0.00148 0.02262 -0.02533 100 5XY -0.00007 -0.00118 -0.00158 -0.00082 0.00367 101 5XZ -0.00011 0.00108 0.00032 0.00033 -0.00149 102 5YZ 0.00006 0.00042 0.00138 -0.00059 0.00262 86 87 88 89 90 86 2PX 2.11593 87 2PY 0.02224 2.08730 88 2PZ -0.00909 0.01487 2.12459 89 3S -0.02409 0.03905 -0.01674 1.24252 90 3PX -0.33191 -0.05854 0.02396 0.06023 0.99876 91 3PY -0.05842 -0.25670 -0.03920 -0.09684 0.15056 92 3PZ 0.02391 -0.03893 -0.35453 0.04204 -0.06204 93 4S -0.03585 0.07272 -0.02670 0.52505 0.08814 94 4PX -0.20802 -0.05344 0.02212 0.02728 0.49318 95 4PY -0.05162 -0.13787 -0.03718 -0.04374 0.13346 96 4PZ 0.02169 -0.03725 -0.22701 0.01829 -0.05576 97 5XX 0.00546 0.00320 -0.00072 -0.01547 -0.01578 98 5YY 0.00158 -0.01605 0.00121 -0.00673 -0.00484 99 5ZZ -0.00254 0.00419 0.00274 -0.01920 0.00644 100 5XY -0.00967 0.01028 -0.00221 -0.00846 0.02722 101 5XZ 0.00442 -0.00164 0.00467 0.00331 -0.01242 102 5YZ -0.00215 0.00715 -0.00766 -0.00572 0.00586 91 92 93 94 95 91 3PY 0.80446 92 3PZ 0.10123 1.05559 93 4S -0.17948 0.06725 0.27523 94 4PX 0.13810 -0.05729 0.02198 0.25571 95 4PY 0.31248 0.09658 -0.05266 0.08426 0.13886 96 4PZ 0.09594 0.54302 0.02067 -0.03674 0.06283 97 5XX -0.00802 0.00201 -0.00436 -0.00758 -0.00343 98 5YY 0.04545 -0.00314 -0.01260 0.00178 0.01431 99 5ZZ -0.01082 -0.00785 -0.00323 0.00173 -0.00280 100 5XY -0.02867 0.00611 0.00652 0.00896 -0.00697 101 5XZ 0.00454 -0.01312 -0.00249 -0.00450 -0.00051 102 5YZ -0.01967 0.02141 0.00430 0.00033 -0.00495 96 97 98 99 100 96 4PZ 0.28688 97 5XX 0.00057 0.00164 98 5YY 0.00122 -0.00003 0.00425 99 5ZZ -0.00434 0.00067 -0.00036 0.00161 100 5XY 0.00036 -0.00040 -0.00219 0.00107 0.00303 101 5XZ -0.00528 0.00010 0.00046 -0.00002 -0.00098 102 5YZ 0.00821 0.00044 -0.00147 0.00001 0.00139 101 102 101 5XZ 0.00070 102 5YZ -0.00094 0.00185 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16086 2 2S -0.16521 2.39026 3 2PX 0.00000 0.00000 2.11595 4 2PY 0.00000 0.00000 0.00000 2.08729 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.12458 6 3S 0.00057 -0.15313 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.10804 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.08353 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11537 10 4S 0.00232 -0.07337 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01485 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00984 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01620 14 5XX 0.00006 -0.00414 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00472 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00388 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00003 -0.00003 -0.00015 -0.00001 22 2PX 0.00000 -0.00007 -0.00005 -0.00030 -0.00004 23 2PY 0.00000 -0.00020 -0.00027 -0.00066 -0.00013 24 2PZ 0.00000 -0.00004 -0.00004 -0.00015 0.00000 25 3S -0.00002 0.00110 -0.00036 -0.00114 -0.00005 26 3PX -0.00001 0.00040 -0.00005 -0.00096 -0.00015 27 3PY -0.00001 0.00057 -0.00089 -0.00098 -0.00053 28 3PZ 0.00000 -0.00001 -0.00007 -0.00059 -0.00013 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 -0.00003 0.00001 -0.00005 -0.00001 33 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 34 4YZ 0.00000 -0.00001 -0.00001 -0.00003 0.00000 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00011 0.00001 0.00003 0.00028 37 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00004 0.00011 0.00001 0.00000 43 3PX 0.00000 0.00009 0.00015 0.00004 -0.00001 44 3PY 0.00000 0.00007 -0.00001 0.00002 0.00000 45 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00001 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.00004 0.00000 94 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4PY 0.00000 0.00016 0.00000 0.00039 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.24252 7 3PX 0.00000 0.99893 8 3PY 0.00000 0.00000 0.80437 9 3PZ 0.00000 0.00000 0.00000 1.05551 10 4S 0.43363 0.00000 0.00000 0.00000 0.27523 11 4PX 0.00000 0.30800 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.19504 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.33898 0.00000 14 5XX -0.01124 0.00000 0.00000 0.00000 -0.00265 15 5YY -0.00489 0.00000 0.00000 0.00000 -0.00767 16 5ZZ -0.01394 0.00000 0.00000 0.00000 -0.00197 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00003 -0.00013 -0.00058 -0.00004 0.00125 21 2S -0.00216 0.00249 0.01352 0.00122 -0.01475 22 2PX 0.00181 0.00088 0.01639 0.00195 -0.00239 23 2PY 0.00491 0.01480 0.03121 0.00709 -0.00841 24 2PZ 0.00117 0.00203 0.00851 -0.00110 -0.00162 25 3S -0.01604 0.00859 0.02903 -0.00006 -0.04465 26 3PX -0.00201 0.00205 0.02221 0.00392 -0.00693 27 3PY -0.00320 0.01956 0.01794 0.01238 -0.02268 28 3PZ -0.00016 0.00144 0.01261 0.00385 -0.00455 29 4XX -0.00006 -0.00042 0.00034 0.00020 -0.00001 30 4YY 0.00122 0.00263 -0.00001 0.00143 0.00053 31 4ZZ -0.00023 -0.00005 -0.00019 -0.00011 -0.00009 32 4XY 0.00081 -0.00018 0.00230 0.00053 0.00006 33 4XZ 0.00010 0.00001 0.00052 0.00007 -0.00001 34 4YZ 0.00038 0.00057 0.00120 0.00027 0.00002 35 3 H 1S -0.00017 -0.00005 -0.00025 -0.00076 -0.00048 36 2S -0.00140 -0.00031 -0.00132 -0.01105 0.00139 37 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 38 2S -0.00003 -0.00029 -0.00005 0.00000 -0.00022 39 2PX -0.00011 -0.00071 -0.00022 0.00001 -0.00031 40 2PY -0.00005 0.00003 0.00000 0.00000 -0.00041 41 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 42 3S -0.00019 -0.00488 -0.00070 0.00022 0.00032 43 3PX -0.00064 -0.00554 -0.00077 0.00042 0.00124 44 3PY -0.00084 0.00078 -0.00054 -0.00012 -0.00059 45 3PZ 0.00000 0.00050 -0.00024 -0.00050 0.00002 46 4XX -0.00001 -0.00002 0.00001 0.00000 -0.00018 47 4YY 0.00000 0.00001 0.00000 0.00000 0.00002 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 49 4XY 0.00000 0.00007 0.00002 0.00000 -0.00003 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 55 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 57 3S 0.00000 0.00002 -0.00001 0.00001 0.00002 58 3PX 0.00002 0.00013 0.00005 0.00000 0.00027 59 3PY 0.00000 -0.00009 -0.00001 0.00000 -0.00016 60 3PZ -0.00001 -0.00002 -0.00001 0.00000 -0.00007 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00008 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 70 2PY 0.00000 -0.00001 0.00000 0.00000 0.00017 71 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 72 3S -0.00002 -0.00017 0.00015 0.00004 0.00058 73 3PX -0.00010 -0.00017 -0.00005 0.00001 0.00039 74 3PY -0.00009 -0.00045 -0.00002 -0.00008 0.00123 75 3PZ 0.00003 -0.00005 0.00010 0.00003 -0.00008 76 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00005 0.00000 0.00000 -0.00009 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00001 0.00000 -0.00023 0.00000 0.00022 90 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 91 3PY -0.00023 0.00000 -0.00187 0.00000 -0.00140 92 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 93 4S 0.00022 0.00000 -0.00140 0.00000 0.00078 94 4PX 0.00000 0.00064 0.00000 0.00000 0.00000 95 4PY -0.00221 0.00000 -0.01537 0.00000 -0.00177 96 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00004 98 5YY -0.00001 0.00000 0.00005 0.00000 -0.00023 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.25581 12 4PY 0.00000 0.13882 13 4PZ 0.00000 0.00000 0.28684 14 5XX 0.00000 0.00000 0.00000 0.00164 15 5YY 0.00000 0.00000 0.00000 -0.00001 0.00425 16 5ZZ 0.00000 0.00000 0.00000 0.00022 -0.00012 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00014 -0.00014 0.00011 0.00000 -0.00002 21 2S -0.00184 0.00364 -0.00059 0.00000 0.00129 22 2PX -0.00319 0.00671 0.00044 -0.00015 0.00171 23 2PY 0.00551 0.00854 0.00253 0.00022 0.00125 24 2PZ 0.00035 0.00307 -0.00522 0.00011 0.00092 25 3S 0.00024 0.00533 -0.00388 0.00018 0.00376 26 3PX 0.00384 0.01100 0.00200 -0.00071 0.00243 27 3PY 0.00834 0.00236 0.00656 0.00062 0.00154 28 3PZ -0.00025 0.00558 0.00342 0.00009 0.00143 29 4XX -0.00125 0.00074 0.00046 0.00000 0.00000 30 4YY 0.00251 -0.00065 0.00142 0.00000 0.00008 31 4ZZ 0.00009 0.00007 -0.00084 -0.00001 -0.00003 32 4XY 0.00023 0.00039 0.00013 -0.00001 0.00010 33 4XZ -0.00001 0.00012 0.00015 0.00000 0.00006 34 4YZ 0.00015 0.00020 0.00059 0.00001 0.00005 35 3 H 1S -0.00011 -0.00110 -0.00683 0.00000 -0.00001 36 2S 0.00064 0.00052 -0.02322 -0.00015 -0.00026 37 4 C 1S 0.00021 0.00003 -0.00001 0.00000 0.00000 38 2S -0.00416 -0.00032 0.00009 0.00001 0.00000 39 2PX -0.00483 -0.00097 0.00014 0.00003 -0.00001 40 2PY -0.00018 -0.00014 -0.00001 0.00001 0.00000 41 2PZ 0.00007 -0.00002 0.00000 0.00000 0.00000 42 3S -0.01396 -0.00073 0.00071 0.00012 -0.00008 43 3PX -0.00722 0.00045 0.00078 0.00010 -0.00014 44 3PY 0.00131 -0.00035 -0.00018 0.00012 -0.00005 45 3PZ 0.00074 -0.00039 -0.00137 0.00002 -0.00001 46 4XX -0.00045 -0.00010 0.00000 0.00000 0.00000 47 4YY 0.00013 -0.00002 0.00000 0.00000 0.00000 48 4ZZ 0.00025 0.00009 0.00000 0.00000 0.00000 49 4XY 0.00023 0.00004 0.00000 0.00000 0.00000 50 4XZ 0.00001 0.00001 -0.00002 0.00000 0.00000 51 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 52 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00003 0.00001 0.00000 0.00000 0.00000 54 2PX 0.00021 0.00010 0.00000 0.00000 0.00000 55 2PY -0.00013 -0.00002 -0.00001 0.00000 0.00000 56 2PZ -0.00003 -0.00001 0.00000 0.00000 0.00000 57 3S 0.00044 -0.00013 0.00014 0.00000 0.00000 58 3PX 0.00196 0.00062 -0.00001 0.00000 0.00000 59 3PY -0.00112 -0.00007 -0.00001 0.00000 0.00000 60 3PZ -0.00041 -0.00012 0.00001 0.00000 0.00000 61 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 64 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 67 6 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00024 0.00003 -0.00004 0.00000 0.00000 69 2PX 0.00008 0.00002 0.00000 0.00000 0.00000 70 2PY -0.00007 0.00006 -0.00007 0.00000 0.00000 71 2PZ 0.00009 0.00001 0.00000 0.00000 0.00000 72 3S 0.00056 0.00147 0.00075 -0.00002 0.00000 73 3PX 0.00002 0.00015 0.00040 -0.00001 -0.00001 74 3PY -0.00046 0.00024 -0.00039 0.00000 -0.00001 75 3PZ -0.00002 0.00033 -0.00002 -0.00001 0.00000 76 4XX 0.00000 -0.00004 -0.00003 0.00000 0.00000 77 4YY 0.00006 -0.00002 -0.00002 0.00000 0.00000 78 4ZZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 79 4XY 0.00003 0.00000 0.00002 0.00000 0.00000 80 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 83 2S -0.00070 -0.00006 -0.00001 0.00000 0.00000 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00016 0.00000 0.00000 0.00000 86 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00039 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00221 0.00000 0.00000 -0.00001 90 3PX 0.00064 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 -0.01537 0.00000 0.00000 0.00005 92 3PZ 0.00000 0.00000 0.00025 0.00000 0.00000 93 4S 0.00000 -0.00177 0.00000 0.00004 -0.00023 94 4PX 0.00238 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 -0.02695 0.00000 -0.00013 0.00002 96 4PZ 0.00000 0.00000 0.00107 0.00000 0.00000 97 5XX 0.00000 -0.00013 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00002 0.00000 0.00000 0.00000 99 5ZZ 0.00000 -0.00006 0.00000 0.00000 0.00000 100 5XY 0.00003 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00161 17 5XY 0.00000 0.00303 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00185 20 2 C 1S 0.00000 -0.00002 0.00000 -0.00001 2.05314 21 2S -0.00011 0.00098 0.00015 0.00048 -0.01371 22 2PX -0.00003 0.00005 0.00002 0.00055 0.00000 23 2PY -0.00020 0.00203 0.00047 0.00096 0.00000 24 2PZ -0.00001 0.00059 0.00002 0.00008 0.00000 25 3S -0.00076 0.00123 0.00017 0.00048 -0.04205 26 3PX -0.00010 0.00001 0.00000 0.00028 0.00000 27 3PY -0.00035 0.00071 0.00029 0.00036 0.00000 28 3PZ -0.00045 0.00030 0.00008 0.00026 0.00000 29 4XX -0.00001 -0.00001 0.00000 -0.00003 -0.00122 30 4YY -0.00002 0.00011 0.00002 0.00004 -0.00128 31 4ZZ 0.00001 -0.00003 0.00000 0.00000 -0.00144 32 4XY 0.00000 0.00005 0.00001 0.00008 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00009 0.00000 0.00000 0.00000 35 3 H 1S 0.00002 -0.00001 0.00001 0.00004 -0.00202 36 2S 0.00032 -0.00009 0.00001 0.00008 -0.00046 37 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 -0.00023 39 2PX 0.00000 0.00002 0.00000 0.00000 -0.00116 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 42 3S -0.00001 -0.00002 0.00000 0.00000 0.00013 43 3PX -0.00001 -0.00006 -0.00001 -0.00001 0.00113 44 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00001 -0.00002 0.00000 0.00030 46 4XX 0.00000 0.00000 0.00000 0.00000 -0.00016 47 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 0.00000 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.00001 0.00000 0.00000 0.00005 73 3PX 0.00000 -0.00001 0.00001 0.00000 0.00003 74 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 75 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00006 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00003 90 3PX 0.00000 0.00000 0.00000 0.00000 -0.00013 91 3PY 0.00000 0.00000 0.00000 0.00000 -0.00058 92 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 93 4S 0.00003 0.00000 0.00000 0.00000 0.00125 94 4PX 0.00000 0.00003 0.00000 0.00000 0.00014 95 4PY -0.00006 0.00000 0.00000 0.00000 -0.00014 96 4PZ 0.00000 0.00000 0.00000 0.00001 0.00011 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 -0.00002 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 -0.00002 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 22 23 24 25 21 2S 0.32846 22 2PX 0.00000 0.38500 23 2PY 0.00000 0.00000 0.30977 24 2PZ 0.00000 0.00000 0.00000 0.44949 25 3S 0.30961 0.00000 0.00000 0.00000 0.52429 26 3PX 0.00000 0.10438 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.09648 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.12046 0.00000 29 4XX -0.00337 0.00000 0.00000 0.00000 -0.00505 30 4YY -0.00324 0.00000 0.00000 0.00000 -0.00156 31 4ZZ 0.00095 0.00000 0.00000 0.00000 0.00184 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.03383 0.00030 0.00000 0.10344 0.04942 36 2S 0.00919 0.00033 0.00000 0.04982 0.00680 37 4 C 1S -0.00023 -0.00134 0.00000 -0.00015 -0.00006 38 2S 0.00730 0.02943 0.00000 0.00333 0.00526 39 2PX 0.02440 0.06590 0.00000 0.00969 0.02808 40 2PY 0.00000 0.00000 0.00281 0.00000 0.00000 41 2PZ 0.00146 0.00596 0.00000 -0.00047 -0.00039 42 3S 0.00372 0.02860 0.00000 0.00432 -0.00874 43 3PX -0.00283 0.01168 0.00000 0.00411 -0.03093 44 3PY 0.00000 0.00000 0.00017 0.00000 0.00000 45 3PZ -0.00173 -0.00242 0.00000 -0.00024 -0.00841 46 4XX 0.00364 0.00406 0.00000 0.00105 0.00945 47 4YY -0.00008 -0.00023 0.00000 -0.00001 0.00034 48 4ZZ -0.00078 -0.00229 0.00000 0.00005 -0.00533 49 4XY 0.00000 0.00000 0.00086 0.00000 0.00000 50 4XZ 0.00070 0.00147 0.00000 0.00044 0.00063 51 4YZ 0.00000 0.00000 0.00004 0.00000 0.00000 52 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00002 53 2S -0.00001 -0.00008 0.00000 0.00000 -0.00051 54 2PX -0.00014 -0.00046 0.00000 0.00002 -0.00753 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00001 0.00002 0.00000 0.00000 0.00066 57 3S -0.00022 -0.00029 0.00000 -0.00011 0.00064 58 3PX -0.00401 -0.00785 0.00000 0.00031 -0.03162 59 3PY 0.00000 0.00000 -0.00015 0.00000 0.00000 60 3PZ 0.00036 0.00077 0.00000 0.00007 0.00326 61 4XX -0.00001 0.00002 0.00000 0.00000 -0.00077 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 63 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00021 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00014 68 2S -0.00002 -0.00007 0.00000 -0.00006 -0.00235 69 2PX -0.00003 -0.00008 0.00000 -0.00007 -0.00232 70 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 71 2PZ -0.00005 -0.00017 0.00000 -0.00009 -0.00142 72 3S -0.00152 -0.00351 0.00000 -0.00241 -0.02028 73 3PX -0.00065 -0.00111 0.00000 -0.00160 -0.00758 74 3PY 0.00000 0.00000 -0.00026 0.00000 0.00000 75 3PZ -0.00163 -0.00328 0.00000 -0.00145 -0.00741 76 4XX 0.00002 0.00006 0.00000 0.00006 0.00073 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00011 78 4ZZ 0.00000 0.00004 0.00000 0.00002 0.00004 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00002 0.00009 0.00000 0.00005 0.00001 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00027 83 2S 0.00022 0.00059 0.00000 0.00024 0.00319 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 85 2S 0.00003 -0.00007 -0.00020 -0.00004 0.00110 86 2PX -0.00003 -0.00005 -0.00027 -0.00004 -0.00036 87 2PY -0.00015 -0.00030 -0.00065 -0.00015 -0.00114 88 2PZ -0.00001 -0.00004 -0.00013 0.00000 -0.00005 89 3S -0.00216 0.00182 0.00491 0.00116 -0.01604 90 3PX 0.00250 0.00089 0.01483 0.00204 0.00861 91 3PY 0.01352 0.01641 0.03119 0.00849 0.02902 92 3PZ 0.00122 0.00195 0.00708 -0.00110 -0.00007 93 4S -0.01475 -0.00239 -0.00841 -0.00162 -0.04466 94 4PX -0.00184 -0.00319 0.00552 0.00035 0.00025 95 4PY 0.00364 0.00672 0.00853 0.00306 0.00532 96 4PZ -0.00059 0.00044 0.00252 -0.00522 -0.00389 97 5XX 0.00000 -0.00015 0.00023 0.00011 0.00019 98 5YY 0.00129 0.00172 0.00125 0.00092 0.00376 99 5ZZ -0.00011 -0.00003 -0.00020 -0.00001 -0.00076 100 5XY 0.00099 0.00005 0.00203 0.00059 0.00123 101 5XZ 0.00015 0.00002 0.00047 0.00002 0.00017 102 5YZ 0.00048 0.00055 0.00096 0.00008 0.00048 26 27 28 29 30 26 3PX 0.11191 27 3PY 0.00000 0.10267 28 3PZ 0.00000 0.00000 0.11400 29 4XX 0.00000 0.00000 0.00000 0.00201 30 4YY 0.00000 0.00000 0.00000 -0.00019 0.00282 31 4ZZ 0.00000 0.00000 0.00000 -0.00030 -0.00037 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00001 0.00000 0.06131 -0.00120 -0.00125 36 2S 0.00012 0.00000 0.04002 -0.00256 -0.00315 37 4 C 1S -0.00123 0.00000 -0.00004 -0.00013 0.00000 38 2S 0.01774 0.00000 0.00097 0.00320 -0.00033 39 2PX 0.02325 0.00000 0.00666 0.00241 -0.00087 40 2PY 0.00000 0.00418 0.00000 0.00000 0.00000 41 2PZ 0.00231 0.00000 0.00194 0.00067 -0.00005 42 3S 0.01482 0.00000 0.00148 0.00373 -0.00092 43 3PX 0.00039 0.00000 0.00101 0.00270 -0.00080 44 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 45 3PZ -0.00577 0.00000 -0.00460 0.00065 -0.00034 46 4XX 0.00385 0.00000 0.00071 -0.00004 -0.00003 47 4YY 0.00039 0.00000 0.00008 -0.00006 0.00001 48 4ZZ -0.00484 0.00000 -0.00034 -0.00005 0.00000 49 4XY 0.00000 0.00051 0.00000 0.00000 0.00000 50 4XZ 0.00032 0.00000 0.00020 -0.00006 -0.00003 51 4YZ 0.00000 0.00016 0.00000 0.00000 0.00000 52 5 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 53 2S -0.00051 0.00000 -0.00013 0.00000 0.00000 54 2PX -0.00824 0.00000 0.00051 0.00003 0.00000 55 2PY 0.00000 0.00032 0.00000 0.00000 0.00000 56 2PZ 0.00036 0.00000 -0.00041 0.00000 0.00000 57 3S 0.00531 0.00000 -0.00070 -0.00006 0.00002 58 3PX -0.02252 0.00000 0.00135 0.00048 0.00013 59 3PY 0.00000 0.00139 0.00000 0.00000 0.00000 60 3PZ 0.00191 0.00000 -0.00142 0.00000 -0.00001 61 4XX -0.00051 0.00000 0.00002 0.00001 0.00000 62 4YY -0.00007 0.00000 -0.00002 0.00000 0.00000 63 4ZZ -0.00010 0.00000 0.00002 0.00000 0.00000 64 4XY 0.00000 0.00006 0.00000 0.00000 0.00000 65 4XZ -0.00006 0.00000 -0.00006 0.00000 0.00000 66 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 67 6 O 1S 0.00016 0.00000 0.00005 0.00000 0.00000 68 2S -0.00238 0.00000 -0.00082 0.00000 0.00000 69 2PX -0.00160 0.00000 -0.00161 0.00000 0.00000 70 2PY 0.00000 -0.00105 0.00000 0.00000 0.00000 71 2PZ -0.00207 0.00000 -0.00034 0.00000 0.00000 72 3S -0.01755 0.00000 -0.00533 -0.00001 -0.00001 73 3PX -0.00318 0.00000 -0.00482 -0.00007 -0.00004 74 3PY 0.00000 -0.00520 0.00000 0.00000 0.00000 75 3PZ -0.00781 0.00000 -0.00060 0.00010 -0.00001 76 4XX 0.00063 0.00000 0.00052 0.00000 0.00000 77 4YY 0.00017 0.00000 -0.00003 0.00000 0.00000 78 4ZZ 0.00007 0.00000 -0.00001 0.00000 0.00000 79 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 80 4XZ 0.00010 0.00000 0.00008 0.00000 0.00000 81 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 82 7 H 1S 0.00048 0.00000 0.00022 0.00000 0.00000 83 2S 0.00356 0.00000 0.00135 0.00001 -0.00001 84 8 Cl 1S -0.00001 -0.00001 0.00000 0.00000 0.00000 85 2S 0.00040 0.00057 -0.00001 0.00000 -0.00003 86 2PX -0.00005 -0.00089 -0.00007 0.00000 -0.00004 87 2PY -0.00097 -0.00098 -0.00059 0.00000 -0.00001 88 2PZ -0.00015 -0.00053 -0.00013 0.00000 -0.00002 89 3S -0.00201 -0.00320 -0.00016 -0.00006 0.00122 90 3PX 0.00204 0.01959 0.00144 -0.00042 0.00263 91 3PY 0.02225 0.01792 0.01259 0.00034 -0.00001 92 3PZ 0.00392 0.01235 0.00386 0.00020 0.00143 93 4S -0.00694 -0.02268 -0.00454 -0.00001 0.00053 94 4PX 0.00383 0.00835 -0.00025 -0.00125 0.00251 95 4PY 0.01102 0.00235 0.00558 0.00074 -0.00065 96 4PZ 0.00201 0.00655 0.00343 0.00046 0.00141 97 5XX -0.00071 0.00062 0.00009 0.00000 0.00000 98 5YY 0.00243 0.00153 0.00142 0.00000 0.00008 99 5ZZ -0.00010 -0.00036 -0.00045 -0.00001 -0.00002 100 5XY 0.00001 0.00071 0.00030 -0.00001 0.00011 101 5XZ 0.00000 0.00029 0.00008 0.00000 0.00002 102 5YZ 0.00028 0.00036 0.00026 -0.00003 0.00004 31 32 33 34 35 31 4ZZ 0.00227 32 4XY 0.00000 0.00187 33 4XZ 0.00000 0.00000 0.00080 34 4YZ 0.00000 0.00000 0.00000 0.00148 35 3 H 1S 0.00820 0.00000 0.00001 0.00000 0.21232 36 2S 0.00647 0.00000 -0.00001 0.00000 0.08644 37 4 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 38 2S -0.00040 0.00000 0.00050 0.00000 -0.00021 39 2PX -0.00082 0.00000 0.00116 0.00000 -0.00040 40 2PY 0.00000 0.00088 0.00000 0.00005 0.00000 41 2PZ 0.00001 0.00000 0.00028 0.00000 -0.00015 42 3S -0.00170 0.00000 0.00025 0.00000 -0.00379 43 3PX -0.00174 0.00000 0.00008 0.00000 -0.00469 44 3PY 0.00000 0.00081 0.00000 0.00003 0.00000 45 3PZ 0.00000 0.00000 0.00032 0.00000 -0.00074 46 4XX -0.00006 0.00000 0.00006 0.00000 0.00000 47 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 48 4ZZ 0.00003 0.00000 0.00001 0.00000 0.00005 49 4XY 0.00000 -0.00012 0.00000 0.00003 0.00000 50 4XZ -0.00001 0.00000 -0.00005 0.00000 0.00009 51 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 52 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00001 0.00000 -0.00001 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00001 0.00000 -0.00001 0.00000 -0.00009 58 3PX -0.00006 0.00000 0.00015 0.00000 -0.00049 59 3PY 0.00000 0.00014 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00003 0.00000 -0.00005 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 72 3S 0.00023 0.00000 -0.00010 0.00000 0.00002 73 3PX 0.00027 0.00000 0.00004 0.00000 0.00002 74 3PY 0.00000 0.00004 0.00000 0.00001 0.00000 75 3PZ 0.00012 0.00000 0.00005 0.00000 0.00003 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00002 0.00000 0.00001 0.00000 -0.00001 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00003 0.00000 -0.00001 0.00000 86 2PX 0.00000 0.00001 0.00000 -0.00001 0.00000 87 2PY 0.00000 -0.00005 -0.00001 -0.00003 0.00000 88 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3S -0.00023 0.00081 0.00010 0.00038 -0.00017 90 3PX -0.00005 -0.00018 0.00001 0.00057 -0.00005 91 3PY -0.00019 0.00230 0.00052 0.00120 -0.00025 92 3PZ -0.00011 0.00053 0.00007 0.00027 -0.00076 93 4S -0.00009 0.00006 -0.00001 0.00002 -0.00048 94 4PX 0.00009 0.00023 -0.00001 0.00015 -0.00011 95 4PY 0.00007 0.00039 0.00012 0.00020 -0.00110 96 4PZ -0.00084 0.00013 0.00015 0.00059 -0.00683 97 5XX -0.00001 -0.00001 0.00000 0.00001 0.00000 98 5YY -0.00003 0.00010 0.00006 0.00005 -0.00001 99 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00002 100 5XY -0.00003 0.00005 0.00000 0.00009 -0.00001 101 5XZ 0.00000 0.00001 0.00000 0.00000 0.00001 102 5YZ 0.00000 0.00008 0.00000 0.00000 0.00004 36 37 38 39 40 36 2S 0.11216 37 4 C 1S 0.00029 2.05162 38 2S -0.00503 -0.01647 0.37520 39 2PX -0.00325 0.00000 0.00000 0.43769 40 2PY 0.00000 0.00000 0.00000 0.00000 0.29632 41 2PZ -0.00226 0.00000 0.00000 0.00000 0.00000 42 3S -0.01608 -0.02043 0.17504 0.00000 0.00000 43 3PX -0.00813 0.00000 0.00000 0.03964 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.08324 45 3PZ 0.00393 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00068 -0.00122 -0.00332 0.00000 0.00000 47 4YY 0.00004 -0.00068 -0.01596 0.00000 0.00000 48 4ZZ 0.00113 -0.00113 -0.00484 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 O 1S -0.00002 0.00000 -0.00030 -0.00124 0.00000 53 2S 0.00027 -0.00021 0.00507 0.01814 0.00000 54 2PX 0.00018 -0.00116 0.02633 0.01905 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.03039 56 2PZ 0.00039 -0.00101 0.02355 0.04722 0.00000 57 3S 0.00131 0.00024 -0.02315 -0.00173 0.00000 58 3PX 0.00186 -0.00392 0.03167 0.00170 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.05777 60 3PZ 0.00183 -0.00437 0.03477 0.03302 0.00000 61 4XX 0.00000 -0.00020 0.00280 -0.00001 0.00000 62 4YY 0.00000 0.00001 -0.00056 -0.00040 0.00000 63 4ZZ -0.00005 -0.00015 0.00204 0.00510 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00326 65 4XZ 0.00003 -0.00063 0.00367 0.00251 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00282 67 6 O 1S 0.00000 0.00000 -0.00009 -0.00003 0.00000 68 2S 0.00006 -0.00005 0.00194 0.00041 0.00000 69 2PX 0.00004 -0.00001 0.00024 0.00063 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00935 71 2PZ 0.00012 -0.00069 0.02708 0.00212 0.00000 72 3S 0.00124 0.00055 -0.01487 0.00148 0.00000 73 3PX 0.00043 0.00008 -0.00078 0.00056 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.02088 75 3PZ 0.00122 -0.00538 0.04747 0.00243 0.00000 76 4XX -0.00002 0.00000 -0.00044 0.00004 0.00000 77 4YY 0.00000 0.00000 -0.00031 -0.00002 0.00000 78 4ZZ -0.00002 -0.00054 0.00634 0.00025 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 -0.00013 80 4XZ -0.00001 0.00002 -0.00020 0.00209 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00236 82 7 H 1S -0.00001 0.00000 -0.00050 -0.00045 0.00000 83 2S -0.00022 0.00012 -0.00128 -0.00396 0.00000 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00010 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00028 0.00000 0.00000 0.00000 0.00000 89 3S -0.00140 0.00000 -0.00003 -0.00011 -0.00005 90 3PX -0.00031 0.00000 -0.00029 -0.00071 0.00003 91 3PY -0.00132 0.00000 -0.00005 -0.00022 0.00000 92 3PZ -0.01104 0.00000 0.00000 0.00001 0.00000 93 4S 0.00139 0.00002 -0.00022 -0.00031 -0.00041 94 4PX 0.00064 0.00021 -0.00416 -0.00484 -0.00018 95 4PY 0.00051 0.00003 -0.00032 -0.00097 -0.00014 96 4PZ -0.02321 -0.00001 0.00009 0.00014 -0.00001 97 5XX -0.00015 0.00000 0.00001 0.00003 0.00001 98 5YY -0.00026 0.00000 0.00000 -0.00001 0.00000 99 5ZZ 0.00032 0.00000 0.00000 0.00000 0.00000 100 5XY -0.00009 0.00000 0.00000 0.00002 0.00000 101 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00008 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.37890 42 3S 0.00000 0.17059 43 3PX 0.00000 0.00000 0.05812 44 3PY 0.00000 0.00000 0.00000 0.07442 45 3PZ 0.01466 0.00000 0.00000 0.00000 0.06101 46 4XX 0.00000 -0.00013 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.00615 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00539 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 O 1S -0.00098 0.00116 0.00009 0.00000 0.00018 53 2S 0.01277 -0.01924 -0.00507 0.00000 -0.00498 54 2PX 0.04753 0.00921 0.00214 0.00000 0.01481 55 2PY 0.00000 0.00000 0.00000 0.02600 0.00000 56 2PZ 0.00736 0.01109 0.00544 0.00000 0.00667 57 3S 0.00342 -0.06890 -0.00952 0.00000 -0.01561 58 3PX 0.03621 0.01249 0.01048 0.00000 0.02305 59 3PY 0.00000 0.00000 0.00000 0.05482 0.00000 60 3PZ -0.00161 0.02285 0.00723 0.00000 0.02519 61 4XX 0.00504 0.00225 -0.00134 0.00000 0.00315 62 4YY -0.00062 -0.00043 0.00037 0.00000 0.00031 63 4ZZ -0.00042 0.00191 0.00191 0.00000 -0.00141 64 4XY 0.00000 0.00000 0.00000 0.00108 0.00000 65 4XZ 0.00145 0.00067 0.00004 0.00000 0.00003 66 4YZ 0.00000 0.00000 0.00000 0.00093 0.00000 67 6 O 1S -0.00101 0.00066 0.00017 0.00000 0.00101 68 2S 0.01778 -0.01023 -0.00169 0.00000 -0.01420 69 2PX 0.00125 0.00035 0.01031 0.00000 0.00149 70 2PY 0.00000 0.00000 0.00000 0.01070 0.00000 71 2PZ 0.07592 0.01332 0.00157 0.00000 -0.00221 72 3S 0.00961 -0.04526 -0.00526 0.00000 -0.05517 73 3PX 0.00116 -0.00012 0.01952 0.00000 0.00247 74 3PY 0.00000 0.00000 0.00000 0.02199 0.00000 75 3PZ 0.05729 0.02271 0.00234 0.00000 -0.00482 76 4XX -0.00088 -0.00105 0.00015 0.00000 -0.00062 77 4YY -0.00039 -0.00021 0.00001 0.00000 0.00160 78 4ZZ 0.00600 0.00407 0.00006 0.00000 0.00140 79 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 80 4XZ -0.00069 -0.00003 0.00097 0.00000 0.00001 81 4YZ 0.00000 0.00000 0.00000 0.00101 0.00000 82 7 H 1S -0.00136 -0.00328 0.00501 0.00000 -0.00613 83 2S -0.00384 0.00055 0.00448 0.00000 0.00283 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00004 0.00009 0.00007 0.00000 86 2PX 0.00000 0.00011 0.00015 -0.00001 -0.00001 87 2PY 0.00000 0.00001 0.00004 0.00002 0.00001 88 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 89 3S 0.00000 -0.00019 -0.00064 -0.00084 0.00000 90 3PX 0.00001 -0.00488 -0.00555 0.00078 0.00050 91 3PY 0.00000 -0.00069 -0.00076 -0.00054 -0.00024 92 3PZ 0.00000 0.00022 0.00042 -0.00012 -0.00050 93 4S -0.00002 0.00032 0.00124 -0.00059 0.00002 94 4PX 0.00007 -0.01398 -0.00722 0.00132 0.00074 95 4PY -0.00002 -0.00072 0.00045 -0.00035 -0.00038 96 4PZ 0.00000 0.00071 0.00078 -0.00018 -0.00137 97 5XX 0.00000 0.00012 0.00010 0.00012 0.00002 98 5YY 0.00000 -0.00008 -0.00014 -0.00005 -0.00001 99 5ZZ 0.00000 -0.00001 -0.00001 -0.00003 0.00000 100 5XY 0.00000 -0.00002 -0.00006 0.00000 0.00001 101 5XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 102 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4XX 0.00544 47 4YY 0.00029 0.00176 48 4ZZ -0.00169 -0.00009 0.00651 49 4XY 0.00000 0.00000 0.00000 0.00128 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00365 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 O 1S -0.00015 0.00000 -0.00006 0.00000 -0.00065 53 2S 0.00142 -0.00055 0.00063 0.00000 0.00634 54 2PX -0.00420 -0.00068 0.00535 0.00000 0.00342 55 2PY 0.00000 0.00000 0.00000 0.00323 0.00000 56 2PZ 0.00799 -0.00047 -0.00297 0.00000 0.00167 57 3S 0.00398 -0.00123 0.00163 0.00000 0.00375 58 3PX -0.00591 -0.00179 0.00760 0.00000 0.00023 59 3PY 0.00000 0.00000 0.00000 0.00301 0.00000 60 3PZ 0.00959 -0.00121 -0.00561 0.00000 -0.00005 61 4XX -0.00030 -0.00006 0.00042 0.00000 0.00002 62 4YY -0.00004 0.00004 0.00004 0.00000 -0.00008 63 4ZZ 0.00045 -0.00005 -0.00019 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00018 0.00000 65 4XZ -0.00004 -0.00015 -0.00009 0.00000 0.00014 66 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 67 6 O 1S 0.00001 0.00000 -0.00039 0.00000 0.00000 68 2S -0.00054 -0.00021 0.00667 0.00000 0.00002 69 2PX 0.00008 -0.00002 0.00044 0.00000 0.00283 70 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 71 2PZ -0.00155 -0.00064 0.00890 0.00000 0.00096 72 3S -0.00591 -0.00097 0.01566 0.00000 -0.00031 73 3PX -0.00004 -0.00004 0.00030 0.00000 0.00329 74 3PY 0.00000 0.00000 0.00000 -0.00011 0.00000 75 3PZ -0.00750 -0.00267 0.00915 0.00000 0.00039 76 4XX 0.00012 0.00001 -0.00023 0.00000 -0.00005 77 4YY 0.00002 0.00002 -0.00016 0.00000 -0.00001 78 4ZZ -0.00008 -0.00019 0.00009 0.00000 0.00002 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ -0.00002 0.00001 -0.00005 0.00000 0.00024 81 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 82 7 H 1S 0.00014 0.00001 -0.00014 0.00000 0.00050 83 2S 0.00165 0.00026 -0.00190 0.00000 0.00042 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00001 0.00000 0.00000 0.00000 0.00000 90 3PX -0.00002 0.00001 0.00000 0.00007 0.00000 91 3PY 0.00001 0.00000 0.00000 0.00002 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S -0.00018 0.00002 0.00006 -0.00002 0.00000 94 4PX -0.00045 0.00013 0.00025 0.00023 0.00001 95 4PY -0.00010 -0.00002 0.00009 0.00004 0.00001 96 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4YZ 0.00313 52 5 O 1S 0.00000 2.07874 53 2S 0.00000 -0.04265 0.50602 54 2PX 0.00000 0.00000 0.00000 0.69256 55 2PY 0.00374 0.00000 0.00000 0.00000 0.58670 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.04045 0.44812 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.20330 0.00000 59 3PY 0.00372 0.00000 0.00000 0.00000 0.19239 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 -0.00037 -0.00564 0.00000 0.00000 62 4YY 0.00000 -0.00045 -0.00374 0.00000 0.00000 63 4ZZ 0.00000 -0.00038 -0.00571 0.00000 0.00000 64 4XY 0.00033 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00011 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00472 0.00000 0.00000 0.00000 -0.00001 71 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 72 3S 0.00000 -0.00001 0.00016 0.00125 0.00000 73 3PX 0.00000 0.00002 -0.00029 -0.00005 0.00000 74 3PY 0.00685 0.00000 0.00000 0.00000 -0.00150 75 3PZ 0.00000 0.00002 -0.00031 0.00131 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 79 4XY -0.00006 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00041 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00002 0.00024 0.00029 0.00000 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.00003 -0.00002 94 4PX 0.00001 0.00000 0.00003 0.00021 -0.00013 95 4PY 0.00000 0.00000 0.00001 0.00010 -0.00002 96 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.71064 57 3S 0.00000 0.75804 58 3PX 0.00000 0.00000 0.24316 59 3PY 0.00000 0.00000 0.00000 0.25295 60 3PZ 0.21816 0.00000 0.00000 0.00000 0.27321 61 4XX 0.00000 -0.01366 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00432 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.01181 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 -0.00002 -0.00003 0.00000 0.00005 68 2S -0.00001 0.00040 0.00031 0.00000 -0.00082 69 2PX -0.00002 -0.00069 0.00001 0.00000 -0.00137 70 2PY 0.00000 0.00000 0.00000 -0.00141 0.00000 71 2PZ -0.00011 -0.00144 0.00067 0.00000 -0.00652 72 3S -0.00364 0.00312 0.00759 0.00000 -0.01901 73 3PX -0.00112 -0.00404 -0.00046 0.00000 -0.00563 74 3PY 0.00000 0.00000 0.00000 -0.01081 0.00000 75 3PZ -0.00793 -0.00733 0.00544 0.00000 -0.02979 76 4XX 0.00000 -0.00006 -0.00007 0.00000 0.00004 77 4YY 0.00000 0.00006 -0.00008 0.00000 0.00023 78 4ZZ 0.00006 -0.00005 -0.00015 0.00000 0.00071 79 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 80 4XZ 0.00000 -0.00014 -0.00001 0.00000 -0.00012 81 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 82 7 H 1S -0.00002 -0.00064 0.00011 0.00000 -0.00106 83 2S 0.00131 0.00077 0.00123 0.00000 0.00584 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00002 0.00000 -0.00001 90 3PX 0.00000 0.00002 0.00013 -0.00008 -0.00002 91 3PY 0.00000 -0.00001 0.00005 -0.00001 -0.00001 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 4S -0.00001 0.00002 0.00027 -0.00016 -0.00007 94 4PX -0.00003 0.00044 0.00196 -0.00112 -0.00040 95 4PY -0.00001 -0.00013 0.00062 -0.00007 -0.00012 96 4PZ 0.00000 0.00014 -0.00001 -0.00001 0.00001 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XX 0.00247 62 4YY 0.00004 0.00033 63 4ZZ -0.00017 0.00001 0.00211 64 4XY 0.00000 0.00000 0.00000 0.00129 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00139 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 72 3S 0.00015 0.00002 -0.00045 0.00000 -0.00001 73 3PX 0.00006 0.00002 -0.00003 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 75 3PZ 0.00024 0.00011 -0.00010 0.00000 -0.00006 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00001 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00011 0.00000 0.00010 0.00000 0.00001 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PX 0.00001 0.00000 -0.00001 -0.00001 0.00000 95 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00109 67 6 O 1S 0.00000 2.07502 68 2S 0.00000 -0.04179 0.51109 69 2PX 0.00000 0.00000 0.00000 0.63770 70 2PY 0.00000 0.00000 0.00000 0.00000 0.77659 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.03984 0.44147 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.18120 0.00000 74 3PY -0.00008 0.00000 0.00000 0.00000 0.27805 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00066 0.00417 0.00000 0.00000 77 4YY 0.00000 -0.00041 -0.00483 0.00000 0.00000 78 4ZZ 0.00000 -0.00049 -0.00202 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 -0.00106 0.01826 0.08605 0.00000 83 2S 0.00000 0.00095 -0.01234 0.01998 0.00000 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 0.00008 0.00008 0.00017 94 4PX -0.00001 -0.00001 0.00024 0.00008 -0.00007 95 4PY 0.00000 0.00000 0.00003 0.00002 0.00006 96 4PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PZ 0.62002 72 3S 0.00000 0.76819 73 3PX 0.00000 0.00000 0.20775 74 3PY 0.00000 0.00000 0.00000 0.39808 75 3PZ 0.18368 0.00000 0.00000 0.00000 0.22630 76 4XX 0.00000 -0.00144 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00727 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00784 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00224 0.01147 0.09867 0.00000 0.00083 83 2S 0.00122 -0.05648 0.03515 0.00000 0.00205 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00002 -0.00010 -0.00009 0.00003 90 3PX 0.00000 -0.00017 -0.00017 -0.00045 -0.00005 91 3PY 0.00000 0.00015 -0.00005 -0.00002 0.00010 92 3PZ 0.00000 0.00004 0.00001 -0.00008 0.00003 93 4S -0.00001 0.00058 0.00040 0.00123 -0.00008 94 4PX 0.00009 0.00056 0.00002 -0.00045 -0.00002 95 4PY 0.00001 0.00147 0.00015 0.00024 0.00033 96 4PZ 0.00000 0.00075 0.00040 -0.00039 -0.00002 97 5XX 0.00000 -0.00002 -0.00001 0.00000 -0.00001 98 5YY 0.00000 0.00000 -0.00001 -0.00001 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 -0.00001 -0.00001 0.00000 -0.00001 101 5XZ 0.00000 0.00000 0.00001 0.00001 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XX 0.00419 77 4YY -0.00008 0.00055 78 4ZZ -0.00025 0.00001 0.00206 79 4XY 0.00000 0.00000 0.00000 0.00086 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00176 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.01442 -0.00065 -0.00099 0.00000 -0.00049 83 2S 0.00571 0.00013 -0.00083 0.00000 -0.00003 84 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S -0.00001 0.00001 0.00000 -0.00001 0.00000 94 4PX 0.00000 0.00006 -0.00002 0.00003 -0.00003 95 4PY -0.00004 -0.00002 -0.00002 0.00000 0.00000 96 4PZ -0.00003 -0.00002 -0.00002 0.00002 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YZ 0.00136 82 7 H 1S 0.00000 0.18870 83 2S 0.00000 0.05000 0.05084 84 8 Cl 1S 0.00000 0.00000 0.00000 2.16086 85 2S 0.00000 0.00000 0.00000 -0.16521 2.39026 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00057 -0.15313 90 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 -0.00009 0.00232 -0.07337 94 4PX 0.00000 -0.00002 -0.00070 0.00000 0.00000 95 4PY 0.00000 0.00000 -0.00006 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00006 -0.00414 98 5YY 0.00000 0.00000 0.00000 0.00006 -0.00472 99 5ZZ 0.00000 0.00000 0.00000 0.00006 -0.00388 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 2.11593 87 2PY 0.00000 2.08730 88 2PZ 0.00000 0.00000 2.12459 89 3S 0.00000 0.00000 0.00000 1.24252 90 3PX -0.10802 0.00000 0.00000 0.00000 0.99876 91 3PY 0.00000 -0.08354 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 -0.11538 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.43362 0.00000 94 4PX -0.01485 0.00000 0.00000 0.00000 0.30790 95 4PY 0.00000 -0.00984 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.01621 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 -0.01123 0.00000 98 5YY 0.00000 0.00000 0.00000 -0.00489 0.00000 99 5ZZ 0.00000 0.00000 0.00000 -0.01394 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 0.80446 92 3PZ 0.00000 1.05559 93 4S 0.00000 0.00000 0.27523 94 4PX 0.00000 0.00000 0.00000 0.25571 95 4PY 0.19509 0.00000 0.00000 0.00000 0.13886 96 4PZ 0.00000 0.33902 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 -0.00265 0.00000 0.00000 98 5YY 0.00000 0.00000 -0.00767 0.00000 0.00000 99 5ZZ 0.00000 0.00000 -0.00196 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.28688 97 5XX 0.00000 0.00164 98 5YY 0.00000 -0.00001 0.00425 99 5ZZ 0.00000 0.00022 -0.00012 0.00161 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00303 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 5XZ 0.00070 102 5YZ 0.00000 0.00185 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98797 3 2PX 1.99152 4 2PY 1.98942 5 2PZ 1.99223 6 3S 1.47426 7 3PX 1.24259 8 3PY 1.04820 9 3PZ 1.29921 10 4S 0.52223 11 4PX 0.54023 12 4PY 0.32463 13 4PZ 0.58900 14 5XX -0.01563 15 5YY 0.00075 16 5ZZ -0.01977 17 5XY 0.00898 18 5XZ 0.00195 19 5YZ 0.00548 20 2 C 1S 1.99232 21 2S 0.69803 22 2PX 0.66417 23 2PY 0.54908 24 2PZ 0.75761 25 3S 0.72699 26 3PX 0.28826 27 3PY 0.28456 28 3PZ 0.37741 29 4XX 0.00159 30 4YY 0.00695 31 4ZZ 0.01066 32 4XY 0.01245 33 4XZ 0.00556 34 4YZ 0.00859 35 3 H 1S 0.52099 36 2S 0.21512 37 4 C 1S 1.99200 38 2S 0.73175 39 2PX 0.74733 40 2PY 0.51266 41 2PZ 0.67388 42 3S 0.25580 43 3PX 0.09693 44 3PY 0.27424 45 3PZ 0.03317 46 4XX 0.01892 47 4YY -0.03065 48 4ZZ 0.02694 49 4XY 0.00978 50 4XZ 0.03057 51 4YZ 0.02319 52 5 O 1S 1.99253 53 2S 0.90962 54 2PX 1.00553 55 2PY 0.84092 56 2PZ 1.02478 57 3S 1.02556 58 3PX 0.51676 59 3PY 0.55085 60 3PZ 0.55925 61 4XX -0.00640 62 4YY -0.00942 63 4ZZ -0.00714 64 4XY 0.00611 65 4XZ 0.00883 66 4YZ 0.00513 67 6 O 1S 1.99237 68 2S 0.90880 69 2PX 0.93514 70 2PY 1.07704 71 2PZ 0.92076 72 3S 0.95446 73 3PX 0.52065 74 3PY 0.70788 75 3PZ 0.47588 76 4XX 0.02486 77 4YY -0.01148 78 4ZZ 0.00768 79 4XY 0.00070 80 4XZ 0.00360 81 4YZ 0.00510 82 7 H 1S 0.46058 83 2S 0.11248 84 8 Cl 1S 1.99865 85 2S 1.98797 86 2PX 1.99151 87 2PY 1.98942 88 2PZ 1.99223 89 3S 1.47426 90 3PX 1.24242 91 3PY 1.04830 92 3PZ 1.29929 93 4S 0.52222 94 4PX 0.54005 95 4PY 0.32470 96 4PZ 0.58907 97 5XX -0.01562 98 5YY 0.00074 99 5ZZ -0.01977 100 5XY 0.00899 101 5XZ 0.00195 102 5YZ 0.00548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.918395 0.209851 -0.044097 -0.044042 0.001592 0.004783 2 C 0.209851 5.509879 0.358621 0.265571 -0.069904 -0.109779 3 H -0.044097 0.358621 0.497352 -0.039729 0.005169 0.003122 4 C -0.044042 0.265571 -0.039729 4.396372 0.584077 0.285181 5 O 0.001592 -0.069904 0.005169 0.584077 7.976104 -0.083784 6 O 0.004783 -0.109779 0.003122 0.285181 -0.083784 8.194839 7 H -0.000929 0.010123 -0.000228 -0.006859 0.008052 0.224286 8 Cl -0.063663 0.209852 -0.044101 -0.044042 0.001595 0.004788 7 8 1 Cl -0.000929 -0.063663 2 C 0.010123 0.209852 3 H -0.000228 -0.044101 4 C -0.006859 -0.044042 5 O 0.008052 0.001595 6 O 0.224286 0.004788 7 H 0.339540 -0.000929 8 Cl -0.000929 16.918361 Mulliken atomic charges: 1 1 Cl 0.018109 2 C -0.384215 3 H 0.263890 4 C 0.603471 5 O -0.422901 6 O -0.523437 7 H 0.426945 8 Cl 0.018138 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.018109 2 C -0.120324 3 H 0.000000 4 C 0.603471 5 O -0.422901 6 O -0.096492 7 H 0.000000 8 Cl 0.018138 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.319379 2 C 0.653902 3 H -0.017017 4 C 1.010482 5 O -0.665423 6 O -0.645566 7 H 0.302351 8 Cl -0.319349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.319379 2 C 0.636885 3 H 0.000000 4 C 1.010482 5 O -0.665423 6 O -0.343216 7 H 0.000000 8 Cl -0.319349 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 839.9079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9532 Y= -0.0011 Z= 0.5109 Tot= 1.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4579 YY= -47.8347 ZZ= -46.6621 XY= 0.0039 XZ= -6.4310 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5270 YY= -0.8498 ZZ= 0.3228 XY= 0.0039 XZ= -6.4310 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4832 YYY= -0.0018 ZZZ= 1.5603 XYY= -0.8445 XXY= -0.0138 XXZ= 20.1546 XZZ= -2.9893 YZZ= -0.0009 YYZ= 2.8428 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.1407 YYYY= -363.4152 ZZZZ= -139.0758 XXXY= 0.0270 XXXZ= -48.0975 YYYX= 0.0011 YYYZ= 0.0038 ZZZX= -14.7709 ZZZY= -0.0068 XXYY= -136.3954 XXZZ= -96.1937 YYZZ= -88.3030 XXYZ= -0.0123 YYXZ= 4.1553 ZZXY= 0.0106 N-N= 3.536758975402D+02 E-N=-3.428611528682D+03 KE= 1.143485847526D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56849 136.90700 2 (A)--O -101.56849 136.90710 3 (A)--O -19.22811 29.02610 4 (A)--O -19.17485 29.02724 5 (A)--O -10.36031 15.88670 6 (A)--O -10.33363 15.88984 7 (A)--O -9.48511 21.54748 8 (A)--O -9.48510 21.54749 9 (A)--O -7.24966 20.53225 10 (A)--O -7.24964 20.53464 11 (A)--O -7.23907 20.55302 12 (A)--O -7.23907 20.55390 13 (A)--O -7.23856 20.55413 14 (A)--O -7.23856 20.55502 15 (A)--O -1.14064 2.49580 16 (A)--O -1.05168 2.83070 17 (A)--O -0.92000 2.33693 18 (A)--O -0.84039 3.09041 19 (A)--O -0.72959 2.27868 20 (A)--O -0.64053 1.95040 21 (A)--O -0.52346 1.84935 22 (A)--O -0.51383 2.36247 23 (A)--O -0.49537 1.79900 24 (A)--O -0.48010 1.78813 25 (A)--O -0.43980 2.14082 26 (A)--O -0.43004 2.36488 27 (A)--O -0.35465 2.30634 28 (A)--O -0.35137 2.34441 29 (A)--O -0.33414 2.45208 30 (A)--O -0.32783 2.31637 31 (A)--O -0.32150 2.52512 32 (A)--O -0.30053 2.48911 33 (A)--V -0.04963 2.36783 34 (A)--V -0.02598 2.46947 35 (A)--V 0.04888 1.32819 36 (A)--V 0.05936 2.19445 37 (A)--V 0.10202 1.03547 38 (A)--V 0.16361 2.26574 39 (A)--V 0.26083 2.11150 40 (A)--V 0.29984 2.09323 41 (A)--V 0.32727 2.39728 42 (A)--V 0.37060 2.37925 43 (A)--V 0.40962 2.76098 44 (A)--V 0.41500 2.59146 45 (A)--V 0.42011 2.76905 46 (A)--V 0.44515 2.72619 47 (A)--V 0.46311 2.70117 48 (A)--V 0.50674 2.31875 49 (A)--V 0.52069 2.33385 50 (A)--V 0.55208 2.21367 51 (A)--V 0.56978 2.19076 52 (A)--V 0.59211 2.12906 53 (A)--V 0.62088 2.44898 54 (A)--V 0.63466 3.10668 55 (A)--V 0.75231 3.06319 56 (A)--V 0.76740 2.51417 57 (A)--V 0.79514 2.61468 58 (A)--V 0.80298 2.65732 59 (A)--V 0.82630 2.47834 60 (A)--V 0.84904 2.68867 61 (A)--V 0.86057 2.67194 62 (A)--V 0.86486 2.64829 63 (A)--V 0.90083 2.83428 64 (A)--V 0.90253 3.29508 65 (A)--V 0.93658 2.83355 66 (A)--V 0.96039 2.78755 67 (A)--V 1.00096 2.85977 68 (A)--V 1.01373 3.02978 69 (A)--V 1.02955 3.12490 70 (A)--V 1.06270 3.19239 71 (A)--V 1.10789 2.85438 72 (A)--V 1.12736 2.78406 73 (A)--V 1.25280 2.87736 74 (A)--V 1.35661 2.81191 75 (A)--V 1.37867 2.67298 76 (A)--V 1.39693 2.67583 77 (A)--V 1.54882 2.87570 78 (A)--V 1.61339 3.26099 79 (A)--V 1.69573 3.37238 80 (A)--V 1.69736 2.86995 81 (A)--V 1.76815 2.98098 82 (A)--V 1.77166 2.85834 83 (A)--V 1.80395 3.18404 84 (A)--V 1.89021 3.44030 85 (A)--V 1.92895 3.36833 86 (A)--V 2.00441 3.50359 87 (A)--V 2.08622 3.73283 88 (A)--V 2.16072 3.81605 89 (A)--V 2.29098 3.78478 90 (A)--V 2.38655 3.72353 91 (A)--V 2.44631 4.02217 92 (A)--V 2.62494 3.91484 93 (A)--V 2.69324 4.94254 94 (A)--V 2.78528 4.64823 95 (A)--V 2.91991 5.08857 96 (A)--V 3.03955 4.80416 97 (A)--V 3.78990 10.53835 98 (A)--V 3.97506 11.02359 99 (A)--V 4.13319 11.34445 100 (A)--V 4.25741 14.87996 101 (A)--V 4.27045 13.41854 102 (A)--V 4.40750 10.80460 Total kinetic energy from orbitals= 1.143485847526D+03 Exact polarizability: 48.744 -0.004 49.685 3.115 -0.001 38.308 Approx polarizability: 68.153 -0.010 74.083 12.297 -0.004 61.965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009068 -0.000008894 -0.000000690 2 6 -0.000007524 -0.000008764 -0.000006164 3 1 -0.000001573 -0.000003677 0.000001363 4 6 -0.000010286 0.000008594 -0.000002102 5 8 0.000024135 -0.000004285 0.000010722 6 8 -0.000014931 0.000006511 -0.000011668 7 1 0.000032272 0.000016092 0.000002011 8 17 -0.000013025 -0.000005578 0.000006527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032272 RMS 0.000011548 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl -0.000009( 1) -0.000009( 9) -0.000001( 17) 2 C -0.000008( 2) -0.000009( 10) -0.000006( 18) 3 H -0.000002( 3) -0.000004( 11) 0.000001( 19) 4 C -0.000010( 4) 0.000009( 12) -0.000002( 20) 5 O 0.000024( 5) -0.000004( 13) 0.000011( 21) 6 O -0.000015( 6) 0.000007( 14) -0.000012( 22) 7 H 0.000032( 7) 0.000016( 15) 0.000002( 23) 8 Cl -0.000013( 8) -0.000006( 16) 0.000007( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000032272 RMS 0.000011548 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. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.6758975402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 353.6758975402 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) = -1148.25238557 A.U. after 10 cycles Convg = 0.4106D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 45.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57065-101.57064 -19.22408 -19.17125 -10.35719 Alpha occ. eigenvalues -- -10.33461 -9.48729 -9.48728 -7.25180 -7.25178 Alpha occ. eigenvalues -- -7.24127 -7.24127 -7.24077 -7.24076 -1.13674 Alpha occ. eigenvalues -- -1.04781 -0.92157 -0.84255 -0.72905 -0.63866 Alpha occ. eigenvalues -- -0.52245 -0.51050 -0.49426 -0.48049 -0.43935 Alpha occ. eigenvalues -- -0.42677 -0.35576 -0.34835 -0.33546 -0.32945 Alpha occ. eigenvalues -- -0.32378 -0.29843 Alpha virt. eigenvalues -- -0.04833 -0.02805 0.05500 0.05943 0.10164 Alpha virt. eigenvalues -- 0.16495 0.26398 0.30119 0.32542 0.36874 Alpha virt. eigenvalues -- 0.40658 0.41279 0.41781 0.44314 0.46077 Alpha virt. eigenvalues -- 0.50386 0.51994 0.55081 0.57266 0.59338 Alpha virt. eigenvalues -- 0.61949 0.63837 0.75562 0.76939 0.79429 Alpha virt. eigenvalues -- 0.80178 0.83161 0.84710 0.85847 0.86326 Alpha virt. eigenvalues -- 0.90137 0.90490 0.93797 0.95931 1.00117 Alpha virt. eigenvalues -- 1.01721 1.03027 1.06462 1.10818 1.12788 Alpha virt. eigenvalues -- 1.25265 1.35874 1.38216 1.39836 1.55114 Alpha virt. eigenvalues -- 1.61544 1.69773 1.70066 1.77130 1.77552 Alpha virt. eigenvalues -- 1.80659 1.89314 1.93019 2.00709 2.08621 Alpha virt. eigenvalues -- 2.16040 2.29340 2.38945 2.44912 2.62857 Alpha virt. eigenvalues -- 2.69640 2.78848 2.92432 3.04293 3.79391 Alpha virt. eigenvalues -- 3.97607 4.13609 4.25513 4.26979 4.40827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.926199 0.208555 -0.043988 -0.044417 0.001579 0.005160 2 C 0.208555 5.515615 0.358371 0.263165 -0.069560 -0.111060 3 H -0.043988 0.358371 0.496353 -0.038944 0.005327 0.003119 4 C -0.044417 0.263165 -0.038944 4.395090 0.584573 0.285933 5 O 0.001579 -0.069560 0.005327 0.584573 7.968155 -0.083799 6 O 0.005160 -0.111060 0.003119 0.285933 -0.083799 8.195569 7 H -0.000914 0.010009 -0.000225 -0.006891 0.007782 0.225867 8 Cl -0.063758 0.208551 -0.043992 -0.044416 0.001582 0.005165 7 8 1 Cl -0.000914 -0.063758 2 C 0.010009 0.208551 3 H -0.000225 -0.043992 4 C -0.006891 -0.044416 5 O 0.007782 0.001582 6 O 0.225867 0.005165 7 H 0.333122 -0.000914 8 Cl -0.000914 16.926175 Mulliken atomic charges: 1 1 Cl 0.011584 2 C -0.383646 3 H 0.263979 4 C 0.605906 5 O -0.415639 6 O -0.525955 7 H 0.432164 8 Cl 0.011607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.011584 2 C -0.119667 3 H 0.000000 4 C 0.605906 5 O -0.415639 6 O -0.093791 7 H 0.000000 8 Cl 0.011607 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.327432 2 C 0.660528 3 H -0.016970 4 C 1.006146 5 O -0.654949 6 O -0.649254 7 H 0.309342 8 Cl -0.327412 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.327432 2 C 0.643557 3 H 0.000000 4 C 1.006146 5 O -0.654949 6 O -0.339912 7 H 0.000000 8 Cl -0.327412 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 839.8939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1872 Y= -0.0011 Z= 0.4957 Tot= 1.2865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3473 YY= -47.9674 ZZ= -46.6211 XY= 0.0039 XZ= -6.4201 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6313 YY= -0.9888 ZZ= 0.3575 XY= 0.0039 XZ= -6.4201 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8615 YYY= -0.0018 ZZZ= 1.5645 XYY= -1.2289 XXY= -0.0138 XXZ= 20.1400 XZZ= -3.2586 YZZ= -0.0009 YYZ= 2.8168 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.5853 YYYY= -364.2605 ZZZZ= -138.9191 XXXY= 0.0277 XXXZ= -48.0924 YYYX= 0.0012 YYYZ= 0.0037 ZZZX= -14.8222 ZZZY= -0.0069 XXYY= -136.9169 XXZZ= -95.7879 YYZZ= -88.3690 XXYZ= -0.0127 YYXZ= 4.1371 ZZXY= 0.0107 N-N= 3.536758975402D+02 E-N=-3.428616058398D+03 KE= 1.143484336491D+03 Exact polarizability: 48.712 -0.004 49.668 3.190 -0.001 38.296 Approx polarizability: 68.202 -0.011 73.934 12.471 -0.004 62.026 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000498781 0.000299341 0.000110107 2 6 -0.000672009 0.000008087 -0.000364087 3 1 -0.000024508 0.000000212 0.000025828 4 6 -0.002535775 -0.000006109 0.000307761 5 8 0.001755924 0.000000465 0.000054048 6 8 0.000883903 0.000002180 -0.000386111 7 1 -0.000404023 -0.000000452 0.000141101 8 17 0.000497708 -0.000303723 0.000111354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535775 RMS 0.000707489 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. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.6758975402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 353.6758975402 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) = -1148.25096831 A.U. after 10 cycles Convg = 0.4180D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 45.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56636-101.56636 -19.23216 -19.17848 -10.36343 Alpha occ. eigenvalues -- -10.33265 -9.48294 -9.48293 -7.24753 -7.24751 Alpha occ. eigenvalues -- -7.23689 -7.23689 -7.23637 -7.23637 -1.14456 Alpha occ. eigenvalues -- -1.05556 -0.91846 -0.83823 -0.73021 -0.64238 Alpha occ. eigenvalues -- -0.52448 -0.51740 -0.49677 -0.47950 -0.43999 Alpha occ. eigenvalues -- -0.43330 -0.35490 -0.35377 -0.33233 -0.32632 Alpha occ. eigenvalues -- -0.31921 -0.30228 Alpha virt. eigenvalues -- -0.05104 -0.02392 0.04255 0.05939 0.10256 Alpha virt. eigenvalues -- 0.16226 0.25769 0.29817 0.32932 0.37230 Alpha virt. eigenvalues -- 0.41267 0.41727 0.42244 0.44722 0.46545 Alpha virt. eigenvalues -- 0.50964 0.52143 0.55334 0.56691 0.59085 Alpha virt. eigenvalues -- 0.62229 0.63097 0.74845 0.76583 0.79596 Alpha virt. eigenvalues -- 0.80416 0.82104 0.85094 0.86266 0.86639 Alpha virt. eigenvalues -- 0.90007 0.90009 0.93549 0.96152 1.00074 Alpha virt. eigenvalues -- 1.01018 1.02849 1.06119 1.10762 1.12694 Alpha virt. eigenvalues -- 1.25295 1.35448 1.37517 1.39550 1.54650 Alpha virt. eigenvalues -- 1.61132 1.69372 1.69405 1.76497 1.76779 Alpha virt. eigenvalues -- 1.80135 1.88728 1.92770 2.00173 2.08624 Alpha virt. eigenvalues -- 2.16105 2.28855 2.38365 2.44352 2.62132 Alpha virt. eigenvalues -- 2.69009 2.78209 2.91549 3.03618 3.78588 Alpha virt. eigenvalues -- 3.97400 4.13031 4.25969 4.27109 4.40678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.910693 0.210999 -0.044205 -0.043641 0.001603 0.004411 2 C 0.210999 5.504712 0.358845 0.267731 -0.070223 -0.108509 3 H -0.044205 0.358845 0.498366 -0.040509 0.005012 0.003125 4 C -0.043641 0.267731 -0.040509 4.398052 0.583433 0.284414 5 O 0.001603 -0.070223 0.005012 0.583433 7.984135 -0.083773 6 O 0.004411 -0.108509 0.003125 0.284414 -0.083773 8.194175 7 H -0.000945 0.010235 -0.000232 -0.006833 0.008325 0.222613 8 Cl -0.063561 0.211004 -0.044208 -0.043643 0.001607 0.004415 7 8 1 Cl -0.000945 -0.063561 2 C 0.010235 0.211004 3 H -0.000232 -0.044208 4 C -0.006833 -0.043643 5 O 0.008325 0.001607 6 O 0.222613 0.004415 7 H 0.346126 -0.000945 8 Cl -0.000945 16.910649 Mulliken atomic charges: 1 1 Cl 0.024646 2 C -0.384794 3 H 0.263805 4 C 0.600995 5 O -0.430120 6 O -0.520870 7 H 0.421656 8 Cl 0.024682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.024646 2 C -0.120989 3 H 0.000000 4 C 0.600995 5 O -0.430120 6 O -0.099214 7 H 0.000000 8 Cl 0.024682 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.311394 2 C 0.647360 3 H -0.017066 4 C 1.014830 5 O -0.675804 6 O -0.641807 7 H 0.295235 8 Cl -0.311355 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.311394 2 C 0.630294 3 H 0.000000 4 C 1.014830 5 O -0.675804 6 O -0.346572 7 H 0.000000 8 Cl -0.311355 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 839.9234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7189 Y= -0.0011 Z= 0.5257 Tot= 0.8906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5696 YY= -47.7024 ZZ= -46.7035 XY= 0.0038 XZ= -6.4410 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4223 YY= -0.7106 ZZ= 0.2884 XY= 0.0038 XZ= -6.4410 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1024 YYY= -0.0019 ZZZ= 1.5552 XYY= -0.4604 XXY= -0.0139 XXZ= 20.1660 XZZ= -2.7189 YZZ= -0.0008 YYZ= 2.8686 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.7123 YYYY= -362.5747 ZZZZ= -139.2349 XXXY= 0.0262 XXXZ= -48.0935 YYYX= 0.0009 YYYZ= 0.0040 ZZZX= -14.7165 ZZZY= -0.0067 XXYY= -135.8770 XXZZ= -96.6040 YYZZ= -88.2378 XXYZ= -0.0120 YYXZ= 4.1735 ZZXY= 0.0104 N-N= 3.536758975402D+02 E-N=-3.428606555751D+03 KE= 1.143487328783D+03 Exact polarizability: 48.791 -0.004 49.709 3.044 -0.001 38.319 Approx polarizability: 68.146 -0.010 74.244 12.128 -0.004 61.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000496917 -0.000283888 -0.000090204 2 6 0.000644545 0.000006372 0.000372618 3 1 0.000015086 0.000000352 -0.000027599 4 6 0.002563409 -0.000005117 -0.000271076 5 8 -0.001794478 0.000000481 -0.000122801 6 8 -0.000851805 0.000001548 0.000422993 7 1 0.000418685 -0.000000188 -0.000194775 8 17 -0.000498523 0.000280440 -0.000089155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563409 RMS 0.000713665 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. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.6758975402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 353.6758975402 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) = -1148.25167943 A.U. after 9 cycles Convg = 0.8362D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 45.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57078-101.56624 -19.22811 -19.17485 -10.36031 Alpha occ. eigenvalues -- -10.33362 -9.48747 -9.48276 -7.25193 -7.24739 Alpha occ. eigenvalues -- -7.24146 -7.24097 -7.23670 -7.23617 -1.14064 Alpha occ. eigenvalues -- -1.05168 -0.92006 -0.84036 -0.72958 -0.64053 Alpha occ. eigenvalues -- -0.52348 -0.51384 -0.49539 -0.48010 -0.43979 Alpha occ. eigenvalues -- -0.43004 -0.35485 -0.35137 -0.33475 -0.32741 Alpha occ. eigenvalues -- -0.32118 -0.30047 Alpha virt. eigenvalues -- -0.04968 -0.02597 0.04888 0.05939 0.10202 Alpha virt. eigenvalues -- 0.16361 0.26082 0.29983 0.32711 0.37042 Alpha virt. eigenvalues -- 0.40868 0.41530 0.42061 0.44528 0.46335 Alpha virt. eigenvalues -- 0.50680 0.52069 0.55210 0.56974 0.59216 Alpha virt. eigenvalues -- 0.62089 0.63466 0.75232 0.76738 0.79508 Alpha virt. eigenvalues -- 0.80299 0.82629 0.84894 0.85999 0.86550 Alpha virt. eigenvalues -- 0.90088 0.90256 0.93658 0.96038 1.00098 Alpha virt. eigenvalues -- 1.01370 1.02956 1.06269 1.10792 1.12738 Alpha virt. eigenvalues -- 1.25280 1.35661 1.37867 1.39694 1.54882 Alpha virt. eigenvalues -- 1.61339 1.69573 1.69736 1.76815 1.77167 Alpha virt. eigenvalues -- 1.80395 1.89021 1.92895 2.00441 2.08622 Alpha virt. eigenvalues -- 2.16072 2.29099 2.38655 2.44631 2.62494 Alpha virt. eigenvalues -- 2.69325 2.78528 2.91991 3.03955 3.78990 Alpha virt. eigenvalues -- 3.97506 4.13318 4.25708 4.27078 4.40751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.936046 0.205035 -0.044550 -0.043794 0.001649 0.004817 2 C 0.205035 5.510197 0.358617 0.265501 -0.069895 -0.109776 3 H -0.044550 0.358617 0.497375 -0.039737 0.005169 0.003122 4 C -0.043794 0.265501 -0.039737 4.396536 0.584023 0.285159 5 O 0.001649 -0.069895 0.005169 0.584023 7.976145 -0.083783 6 O 0.004817 -0.109776 0.003122 0.285159 -0.083783 8.194852 7 H -0.000938 0.010123 -0.000228 -0.006860 0.008051 0.224287 8 Cl -0.063678 0.214455 -0.043661 -0.044297 0.001539 0.004754 7 8 1 Cl -0.000938 -0.063678 2 C 0.010123 0.214455 3 H -0.000228 -0.043661 4 C -0.006860 -0.044297 5 O 0.008051 0.001539 6 O 0.224287 0.004754 7 H 0.339537 -0.000921 8 Cl -0.000921 16.900941 Mulliken atomic charges: 1 1 Cl 0.005412 2 C -0.384256 3 H 0.263893 4 C 0.603468 5 O -0.422900 6 O -0.523433 7 H 0.426948 8 Cl 0.030868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.005412 2 C -0.120363 3 H 0.000000 4 C 0.603468 5 O -0.422900 6 O -0.096485 7 H 0.000000 8 Cl 0.030868 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.334883 2 C 0.654018 3 H -0.017013 4 C 1.010575 5 O -0.665433 6 O -0.645610 7 H 0.302352 8 Cl -0.304006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.334883 2 C 0.637005 3 H 0.000000 4 C 1.010575 5 O -0.665433 6 O -0.343258 7 H 0.000000 8 Cl -0.304006 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 839.9085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9531 Y= -0.2397 Z= 0.5109 Tot= 1.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4578 YY= -47.8354 ZZ= -46.6622 XY= -0.1717 XZ= -6.4311 YZ= -0.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5273 YY= -0.8503 ZZ= 0.3230 XY= -0.1717 XZ= -6.4311 YZ= -0.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4832 YYY= -1.2034 ZZZ= 1.5605 XYY= -0.8455 XXY= -0.5024 XXZ= 20.1547 XZZ= -2.9894 YZZ= -0.1665 YYZ= 2.8423 XYZ= -0.0329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.1407 YYYY= -363.4250 ZZZZ= -139.0762 XXXY= -0.4800 XXXZ= -48.0980 YYYX= -1.2519 YYYZ= -0.0868 ZZZX= -14.7712 ZZZY= -0.0203 XXYY= -136.3978 XXZZ= -96.1938 YYZZ= -88.3038 XXYZ= -0.0360 YYXZ= 4.1544 ZZXY= -0.0631 N-N= 3.536758975402D+02 E-N=-3.428611272852D+03 KE= 1.143485785730D+03 Exact polarizability: 48.743 -0.024 49.692 3.119 -0.008 38.307 Approx polarizability: 68.157 -0.153 74.097 12.298 -0.068 61.966 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000416483 0.001141476 0.000283040 2 6 -0.000013528 -0.002643222 0.000003380 3 1 -0.000002858 0.000159461 -0.000000559 4 6 0.000007121 -0.000189938 0.000014731 5 8 -0.000003028 0.000507326 -0.000028656 6 8 0.000006474 0.000599953 0.000018822 7 1 0.000021743 -0.000656220 -0.000028882 8 17 -0.000432407 0.001081163 -0.000261876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643222 RMS 0.000679463 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. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.6758975402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 353.6758975402 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) = -1148.25167783 A.U. after 9 cycles Convg = 0.8189D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 45.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57078-101.56624 -19.22812 -19.17485 -10.36031 Alpha occ. eigenvalues -- -10.33362 -9.48747 -9.48276 -7.25193 -7.24739 Alpha occ. eigenvalues -- -7.24147 -7.24097 -7.23670 -7.23617 -1.14064 Alpha occ. eigenvalues -- -1.05168 -0.92006 -0.84036 -0.72958 -0.64053 Alpha occ. eigenvalues -- -0.52348 -0.51384 -0.49538 -0.48010 -0.43979 Alpha occ. eigenvalues -- -0.43004 -0.35485 -0.35137 -0.33475 -0.32741 Alpha occ. eigenvalues -- -0.32117 -0.30047 Alpha virt. eigenvalues -- -0.04968 -0.02597 0.04888 0.05939 0.10202 Alpha virt. eigenvalues -- 0.16360 0.26082 0.29983 0.32711 0.37042 Alpha virt. eigenvalues -- 0.40868 0.41531 0.42060 0.44529 0.46335 Alpha virt. eigenvalues -- 0.50680 0.52069 0.55210 0.56974 0.59216 Alpha virt. eigenvalues -- 0.62089 0.63466 0.75231 0.76738 0.79509 Alpha virt. eigenvalues -- 0.80299 0.82629 0.84894 0.85998 0.86550 Alpha virt. eigenvalues -- 0.90088 0.90255 0.93658 0.96038 1.00098 Alpha virt. eigenvalues -- 1.01370 1.02956 1.06268 1.10792 1.12739 Alpha virt. eigenvalues -- 1.25280 1.35661 1.37867 1.39694 1.54882 Alpha virt. eigenvalues -- 1.61339 1.69573 1.69736 1.76815 1.77166 Alpha virt. eigenvalues -- 1.80395 1.89021 1.92895 2.00441 2.08622 Alpha virt. eigenvalues -- 2.16072 2.29098 2.38655 2.44631 2.62494 Alpha virt. eigenvalues -- 2.69324 2.78528 2.91991 3.03955 3.78990 Alpha virt. eigenvalues -- 3.97506 4.13318 4.25708 4.27078 4.40751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.900974 0.214453 -0.043657 -0.044296 0.001536 0.004749 2 C 0.214453 5.510195 0.358616 0.265506 -0.069895 -0.109777 3 H -0.043657 0.358616 0.497372 -0.039737 0.005169 0.003122 4 C -0.044296 0.265506 -0.039737 4.396536 0.584026 0.285154 5 O 0.001536 -0.069895 0.005169 0.584026 7.976136 -0.083783 6 O 0.004749 -0.109777 0.003122 0.285154 -0.083783 8.194865 7 H -0.000921 0.010123 -0.000228 -0.006860 0.008052 0.224286 8 Cl -0.063678 0.205035 -0.044554 -0.043794 0.001653 0.004822 7 8 1 Cl -0.000921 -0.063678 2 C 0.010123 0.205035 3 H -0.000228 -0.044554 4 C -0.006860 -0.043794 5 O 0.008052 0.001653 6 O 0.224286 0.004822 7 H 0.339541 -0.000938 8 Cl -0.000938 16.936010 Mulliken atomic charges: 1 1 Cl 0.030840 2 C -0.384257 3 H 0.263896 4 C 0.603464 5 O -0.422893 6 O -0.523439 7 H 0.426944 8 Cl 0.005444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.030840 2 C -0.120361 3 H 0.000000 4 C 0.603464 5 O -0.422893 6 O -0.096495 7 H 0.000000 8 Cl 0.005444 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.304032 2 C 0.654011 3 H -0.017011 4 C 1.010575 5 O -0.665427 6 O -0.645614 7 H 0.302347 8 Cl -0.334849 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.304032 2 C 0.637001 3 H 0.000000 4 C 1.010575 5 O -0.665427 6 O -0.343268 7 H 0.000000 8 Cl -0.334849 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 839.9085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9531 Y= 0.2376 Z= 0.5109 Tot= 1.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4580 YY= -47.8352 ZZ= -46.6622 XY= 0.1794 XZ= -6.4310 YZ= 0.0119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5271 YY= -0.8501 ZZ= 0.3229 XY= 0.1794 XZ= -6.4310 YZ= 0.0119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4835 YYY= 1.1998 ZZZ= 1.5604 XYY= -0.8455 XXY= 0.4747 XXZ= 20.1545 XZZ= -2.9893 YZZ= 0.1648 YYZ= 2.8426 XYZ= 0.0369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.1419 YYYY= -363.4225 ZZZZ= -139.0763 XXXY= 0.5339 XXXZ= -48.0971 YYYX= 1.2540 YYYZ= 0.0944 ZZZX= -14.7707 ZZZY= 0.0067 XXYY= -136.3983 XXZZ= -96.1940 YYZZ= -88.3037 XXYZ= 0.0114 YYXZ= 4.1549 ZZXY= 0.0842 N-N= 3.536758975402D+02 E-N=-3.428611271760D+03 KE= 1.143485786788D+03 Exact polarizability: 48.743 0.017 49.692 3.118 0.005 38.307 Approx polarizability: 68.157 0.133 74.097 12.298 0.059 61.966 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000430609 -0.001085292 -0.000263389 2 6 -0.000015042 0.002657659 0.000004399 3 1 -0.000002710 -0.000158893 -0.000000649 4 6 0.000007710 0.000178712 0.000011305 5 8 -0.000002482 -0.000506379 -0.000027565 6 8 0.000005703 -0.000596233 0.000020947 7 1 0.000021856 0.000655577 -0.000028862 8 17 0.000415574 -0.001145150 0.000283814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657659 RMS 0.000681979 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. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.6758975402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 353.6758975402 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) = -1148.25127845 A.U. after 10 cycles Convg = 0.3016D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 45.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56826-101.56826 -19.22975 -19.17448 -10.36012 Alpha occ. eigenvalues -- -10.33274 -9.48490 -9.48489 -7.24944 -7.24941 Alpha occ. eigenvalues -- -7.23887 -7.23887 -7.23836 -7.23836 -1.14156 Alpha occ. eigenvalues -- -1.05183 -0.91961 -0.84015 -0.72960 -0.64108 Alpha occ. eigenvalues -- -0.52328 -0.51378 -0.49547 -0.47942 -0.44006 Alpha occ. eigenvalues -- -0.43064 -0.35453 -0.35173 -0.33421 -0.32753 Alpha occ. eigenvalues -- -0.32132 -0.30009 Alpha virt. eigenvalues -- -0.04936 -0.02574 0.04595 0.05958 0.10560 Alpha virt. eigenvalues -- 0.16371 0.26106 0.30018 0.32672 0.37094 Alpha virt. eigenvalues -- 0.40965 0.41473 0.41959 0.44560 0.46335 Alpha virt. eigenvalues -- 0.50642 0.52109 0.55253 0.56985 0.59223 Alpha virt. eigenvalues -- 0.62191 0.63468 0.75004 0.76721 0.79674 Alpha virt. eigenvalues -- 0.80317 0.82843 0.84905 0.86076 0.86490 Alpha virt. eigenvalues -- 0.90075 0.90158 0.93544 0.96053 1.00034 Alpha virt. eigenvalues -- 1.01400 1.02918 1.06354 1.10818 1.12815 Alpha virt. eigenvalues -- 1.25329 1.35535 1.37836 1.39726 1.54872 Alpha virt. eigenvalues -- 1.61388 1.69561 1.69594 1.76824 1.77247 Alpha virt. eigenvalues -- 1.80412 1.89023 1.92942 2.00481 2.08656 Alpha virt. eigenvalues -- 2.16160 2.29017 2.38627 2.44595 2.62525 Alpha virt. eigenvalues -- 2.69258 2.78430 2.92117 3.03947 3.78857 Alpha virt. eigenvalues -- 3.97565 4.13341 4.25757 4.27063 4.40801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.921359 0.209093 -0.043367 -0.043901 0.001599 0.004848 2 C 0.209093 5.508382 0.359823 0.266287 -0.069363 -0.109715 3 H -0.043367 0.359823 0.486342 -0.039288 0.005012 0.003057 4 C -0.043901 0.266287 -0.039288 4.399125 0.585077 0.280846 5 O 0.001599 -0.069363 0.005012 0.585077 7.968197 -0.083783 6 O 0.004848 -0.109715 0.003057 0.280846 -0.083783 8.204789 7 H -0.000945 0.010229 -0.000226 -0.006868 0.008418 0.223338 8 Cl -0.063707 0.209096 -0.043370 -0.043902 0.001602 0.004853 7 8 1 Cl -0.000945 -0.063707 2 C 0.010229 0.209096 3 H -0.000226 -0.043370 4 C -0.006868 -0.043902 5 O 0.008418 0.001602 6 O 0.223338 0.004853 7 H 0.342892 -0.000945 8 Cl -0.000945 16.921318 Mulliken atomic charges: 1 1 Cl 0.015022 2 C -0.383831 3 H 0.272015 4 C 0.602624 5 O -0.416759 6 O -0.528233 7 H 0.424107 8 Cl 0.015056 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.015022 2 C -0.111816 3 H 0.000000 4 C 0.602624 5 O -0.416759 6 O -0.104126 7 H 0.000000 8 Cl 0.015056 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.322404 2 C 0.654308 3 H -0.009880 4 C 1.008053 5 O -0.657152 6 O -0.648648 7 H 0.298091 8 Cl -0.322368 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.322404 2 C 0.644428 3 H 0.000000 4 C 1.008053 5 O -0.657152 6 O -0.350557 7 H 0.000000 8 Cl -0.322368 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 839.9235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9681 Y= -0.0011 Z= 0.3270 Tot= 1.0219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4593 YY= -47.8839 ZZ= -46.6323 XY= 0.0038 XZ= -6.3397 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5325 YY= -0.8921 ZZ= 0.3595 XY= 0.0038 XZ= -6.3397 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5912 YYY= -0.0020 ZZZ= 1.0462 XYY= -0.9137 XXY= -0.0137 XXZ= 19.6958 XZZ= -2.9434 YZZ= -0.0008 YYZ= 2.6473 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.1059 YYYY= -363.7328 ZZZZ= -138.9051 XXXY= 0.0266 XXXZ= -47.4380 YYYX= 0.0008 YYYZ= 0.0037 ZZZX= -14.4337 ZZZY= -0.0067 XXYY= -136.5017 XXZZ= -96.2326 YYZZ= -88.3293 XXYZ= -0.0122 YYXZ= 4.0565 ZZXY= 0.0103 N-N= 3.536758975402D+02 E-N=-3.428615243990D+03 KE= 1.143487156505D+03 Exact polarizability: 48.815 -0.004 49.680 3.106 -0.001 38.237 Approx polarizability: 68.275 -0.010 74.035 12.313 -0.004 61.829 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000041015 0.000102052 0.000210877 2 6 -0.000287499 0.000006712 -0.000383851 3 1 0.000112294 0.000000336 -0.000056525 4 6 -0.000217150 -0.000003995 -0.002983780 5 8 0.000661438 -0.000000081 0.001451653 6 8 -0.000442366 0.000000903 0.002222408 7 1 0.000092668 -0.000000329 -0.000672596 8 17 0.000039600 -0.000105597 0.000211814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983780 RMS 0.000852708 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. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.6758975402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 353.6758975402 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) = -1148.25203816 A.U. after 10 cycles Convg = 0.2999D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 45.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56874-101.56874 -19.22650 -19.17523 -10.36050 Alpha occ. eigenvalues -- -10.33452 -9.48533 -9.48532 -7.24990 -7.24988 Alpha occ. eigenvalues -- -7.23928 -7.23928 -7.23877 -7.23877 -1.13976 Alpha occ. eigenvalues -- -1.05152 -0.92041 -0.84063 -0.72961 -0.63998 Alpha occ. eigenvalues -- -0.52367 -0.51394 -0.49529 -0.48077 -0.43957 Alpha occ. eigenvalues -- -0.42940 -0.35477 -0.35101 -0.33407 -0.32812 Alpha occ. eigenvalues -- -0.32169 -0.30099 Alpha virt. eigenvalues -- -0.04990 -0.02624 0.05163 0.05914 0.09859 Alpha virt. eigenvalues -- 0.16351 0.26059 0.29950 0.32779 0.37020 Alpha virt. eigenvalues -- 0.40958 0.41529 0.42065 0.44475 0.46288 Alpha virt. eigenvalues -- 0.50708 0.52028 0.55161 0.56972 0.59200 Alpha virt. eigenvalues -- 0.61985 0.63464 0.75427 0.76789 0.79347 Alpha virt. eigenvalues -- 0.80278 0.82418 0.84901 0.86037 0.86476 Alpha virt. eigenvalues -- 0.90086 0.90345 0.93784 0.96025 1.00158 Alpha virt. eigenvalues -- 1.01350 1.02994 1.06186 1.10758 1.12661 Alpha virt. eigenvalues -- 1.25230 1.35788 1.37896 1.39662 1.54891 Alpha virt. eigenvalues -- 1.61289 1.69550 1.69909 1.76806 1.77086 Alpha virt. eigenvalues -- 1.80376 1.89020 1.92848 2.00402 2.08587 Alpha virt. eigenvalues -- 2.15984 2.29177 2.38681 2.44668 2.62464 Alpha virt. eigenvalues -- 2.69389 2.78626 2.91865 3.03964 3.79120 Alpha virt. eigenvalues -- 3.97448 4.13297 4.25725 4.27027 4.40699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.915451 0.210596 -0.044834 -0.044189 0.001585 0.004718 2 C 0.210596 5.511565 0.357231 0.264816 -0.070456 -0.109831 3 H -0.044834 0.357231 0.508644 -0.040170 0.005328 0.003187 4 C -0.044189 0.264816 -0.040170 4.393839 0.583006 0.289449 5 O 0.001585 -0.070456 0.005328 0.583006 7.984067 -0.083786 6 O 0.004718 -0.109831 0.003187 0.289449 -0.083786 8.184946 7 H -0.000914 0.010019 -0.000231 -0.006841 0.007697 0.225184 8 Cl -0.063618 0.210595 -0.044838 -0.044189 0.001588 0.004723 7 8 1 Cl -0.000914 -0.063618 2 C 0.010019 0.210595 3 H -0.000231 -0.044838 4 C -0.006841 -0.044189 5 O 0.007697 0.001588 6 O 0.225184 0.004723 7 H 0.336241 -0.000914 8 Cl -0.000914 16.915424 Mulliken atomic charges: 1 1 Cl 0.021205 2 C -0.384534 3 H 0.255682 4 C 0.604280 5 O -0.429029 6 O -0.518591 7 H 0.429757 8 Cl 0.021229 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.021205 2 C -0.128852 3 H 0.000000 4 C 0.604280 5 O -0.429029 6 O -0.088833 7 H 0.000000 8 Cl 0.021229 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.316338 2 C 0.653540 3 H -0.024261 4 C 1.012914 5 O -0.673647 6 O -0.642457 7 H 0.306563 8 Cl -0.316315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.316338 2 C 0.629279 3 H 0.000000 4 C 1.012914 5 O -0.673647 6 O -0.335894 7 H 0.000000 8 Cl -0.316315 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 839.8934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9382 Y= -0.0011 Z= 0.6950 Tot= 1.1676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4568 YY= -47.7855 ZZ= -46.6929 XY= 0.0039 XZ= -6.5223 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5216 YY= -0.8071 ZZ= 0.2855 XY= 0.0039 XZ= -6.5223 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3738 YYY= -0.0017 ZZZ= 2.0768 XYY= -0.7749 XXY= -0.0140 XXZ= 20.6128 XZZ= -3.0352 YZZ= -0.0009 YYZ= 3.0385 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.1818 YYYY= -363.0978 ZZZZ= -139.2550 XXXY= 0.0273 XXXZ= -48.7545 YYYX= 0.0013 YYYZ= 0.0040 ZZZX= -15.1067 ZZZY= -0.0069 XXYY= -136.2895 XXZZ= -96.1571 YYZZ= -88.2775 XXYZ= -0.0125 YYXZ= 4.2540 ZZXY= 0.0108 N-N= 3.536758975402D+02 E-N=-3.428607401878D+03 KE= 1.143484468063D+03 Exact polarizability: 48.669 -0.004 49.693 3.129 -0.001 38.379 Approx polarizability: 68.031 -0.010 74.133 12.279 -0.004 62.109 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059462 -0.000096129 -0.000188246 2 6 0.000276624 0.000007744 0.000413342 3 1 -0.000121653 0.000000229 0.000029173 4 6 0.000232347 -0.000007230 0.003006282 5 8 -0.000674297 0.000001025 -0.001528959 6 8 0.000466299 0.000002820 -0.002165525 7 1 -0.000059100 -0.000000311 0.000620831 8 17 -0.000060758 0.000091852 -0.000186898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006282 RMS 0.000854849 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= 1 Difference= 3.5280244120D-05 Isotropic polarizability= 45.58 Bohr**3. 1 2 3 1 0.487444D+02 2 -0.362253D-02 0.496880D+02 3 0.311800D+01 -0.128314D-02 0.383071D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.2464720491D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 2.4304290284D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1011677790D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.206967D+02 K= 2 block: 1 2 1 -0.498870D-01 2 -0.109720D+02 0.420389D-02 K= 3 block: 1 2 3 1 0.386371D+02 2 0.816438D-02 -0.351100D+01 3 -0.600933D+01 0.909127D-02 -0.375566D+02 Full mass-weighted force constant matrix: Low frequencies --- -11.7469 -11.2894 -0.0014 -0.0012 0.0033 8.5236 Low frequencies --- 45.0629 181.8268 219.3320 Diagonal vibrational polarizability: 7.6292725 45.8761726 8.7794687 Diagonal vibrational hyperpolarizability: -30.9599763 -0.5032944 7.3423397 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 -- 45.0519 181.8259 219.3318 Red. masses -- 14.9400 10.0933 10.6819 Frc consts -- 0.0179 0.1966 0.3028 IR Inten -- 2.2146 0.0708 2.6537 Raman Activ -- 1.9486 2.8020 1.8454 Depolar (P) -- 0.7500 0.7500 0.7484 Depolar (U) -- 0.8571 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 17 0.08 -0.01 0.19 0.26 0.11 -0.05 -0.21 0.12 0.07 2 6 0.00 0.12 0.00 0.00 0.22 0.00 0.14 0.00 -0.15 3 1 0.00 0.24 0.00 0.00 0.21 0.00 0.33 0.00 -0.14 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.21 0.00 -0.14 5 8 0.00 -0.64 0.00 0.00 -0.24 0.00 0.07 0.00 0.02 6 8 0.00 0.57 0.00 0.00 -0.35 0.00 0.52 0.00 -0.10 7 1 0.00 0.34 0.00 0.00 -0.74 0.00 0.57 0.00 0.17 8 17 -0.08 -0.01 -0.19 -0.26 0.11 0.05 -0.21 -0.12 0.07 4 5 6 A A A Frequencies -- 267.2010 417.0498 578.7238 Red. masses -- 16.3018 17.5033 1.4709 Frc consts -- 0.6857 1.7937 0.2902 IR Inten -- 0.4073 0.5599 18.5672 Raman Activ -- 4.3969 7.5251 1.5907 Depolar (P) -- 0.5495 0.1668 0.7500 Depolar (U) -- 0.7093 0.2860 0.8571 Atom AN X Y Z X Y Z X Y Z 1 17 -0.06 0.34 -0.12 -0.17 -0.30 -0.06 -0.03 -0.03 -0.01 2 6 0.12 0.00 0.30 -0.05 0.00 0.00 0.00 0.08 0.00 3 1 -0.02 0.00 0.30 -0.41 0.00 -0.02 0.00 0.02 0.00 4 6 0.13 0.00 0.23 0.27 0.00 0.24 0.00 0.14 0.00 5 8 0.39 0.00 -0.05 0.62 0.00 -0.12 0.00 -0.01 0.00 6 8 -0.31 0.00 0.18 -0.01 0.00 0.23 0.00 0.04 0.00 7 1 -0.38 0.00 -0.18 -0.04 0.00 0.02 0.00 -0.98 0.00 8 17 -0.06 -0.34 -0.12 -0.17 0.30 -0.06 0.03 -0.03 0.01 7 8 9 A A A Frequencies -- 608.6836 697.2091 757.1783 Red. masses -- 4.1029 3.3931 6.7324 Frc consts -- 0.8956 0.9718 2.2742 IR Inten -- 84.0880 243.3098 23.6796 Raman Activ -- 1.1545 6.4313 11.0458 Depolar (P) -- 0.2831 0.7500 0.0426 Depolar (U) -- 0.4413 0.8571 0.0818 Atom AN X Y Z X Y Z X Y Z 1 17 -0.02 -0.02 0.01 -0.04 -0.06 -0.03 -0.04 -0.07 -0.06 2 6 0.20 0.00 -0.19 0.00 0.32 0.00 0.22 0.00 0.57 3 1 0.21 0.00 -0.20 0.00 0.19 0.00 0.40 0.00 0.59 4 6 0.22 0.00 -0.01 0.00 0.22 0.00 0.05 0.00 -0.08 5 8 -0.02 0.00 0.27 0.00 -0.08 0.00 -0.10 0.00 0.08 6 8 -0.18 0.00 -0.08 0.00 -0.12 0.00 0.05 0.00 -0.19 7 1 -0.30 0.00 -0.77 0.00 0.88 0.00 0.06 0.00 -0.18 8 17 -0.02 0.02 0.01 0.04 -0.06 0.03 -0.04 0.07 -0.06 10 11 12 A A A Frequencies -- 817.7151 903.6259 1199.6344 Red. masses -- 8.6114 4.4665 2.0708 Frc consts -- 3.3926 2.1488 1.7559 IR Inten -- 25.6987 4.9365 213.1930 Raman Activ -- 3.3797 5.0819 2.7102 Depolar (P) -- 0.7500 0.7254 0.3637 Depolar (U) -- 0.8571 0.8409 0.5334 Atom AN X Y Z X Y Z X Y Z 1 17 0.01 0.05 0.03 -0.02 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 -0.49 0.00 0.40 0.00 -0.08 0.12 0.00 -0.04 3 1 0.00 -0.51 0.00 0.69 0.00 -0.08 -0.31 0.00 -0.07 4 6 0.00 0.61 0.00 -0.12 0.00 -0.04 -0.08 0.00 0.12 5 8 0.00 -0.16 0.00 -0.10 0.00 -0.12 0.06 0.00 0.06 6 8 0.00 -0.14 0.00 -0.06 0.00 0.25 -0.05 0.00 -0.18 7 1 0.00 0.29 0.00 -0.01 0.00 0.49 0.16 0.00 0.89 8 17 -0.01 0.05 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1274.3544 1284.0023 1404.5547 Red. masses -- 1.0781 1.2500 2.8182 Frc consts -- 1.0315 1.2142 3.2757 IR Inten -- 27.7070 11.9043 61.7342 Raman Activ -- 8.2874 5.1469 0.5127 Depolar (P) -- 0.7500 0.7127 0.2965 Depolar (U) -- 0.8571 0.8322 0.4574 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 -0.11 0.00 -0.02 0.08 0.00 -0.04 3 1 0.00 1.00 0.00 0.96 0.00 0.04 0.18 0.00 -0.03 4 6 0.00 0.02 0.00 -0.02 0.00 0.02 -0.23 0.00 0.28 5 8 0.00 0.00 0.00 0.05 0.00 0.04 0.02 0.00 -0.05 6 8 0.00 0.00 0.00 -0.02 0.00 -0.03 0.10 0.00 -0.07 7 1 0.00 0.00 0.00 0.03 0.00 0.22 -0.08 0.00 -0.90 8 17 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1855.3178 3200.2230 3693.8081 Red. masses -- 10.3847 1.0886 1.0643 Frc consts -- 21.0611 6.5686 8.5555 IR Inten -- 271.7443 0.9270 77.0758 Raman Activ -- 13.9968 61.0079 109.3570 Depolar (P) -- 0.2359 0.2617 0.3142 Depolar (U) -- 0.3817 0.4148 0.4781 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 -0.02 0.01 0.00 -0.09 0.00 0.00 0.00 3 1 0.27 0.00 0.02 -0.06 0.00 0.99 0.00 0.00 0.00 4 6 0.55 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.35 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.04 0.00 -0.07 0.00 0.00 0.00 -0.06 0.00 0.01 7 1 0.07 0.00 0.39 0.00 0.00 0.00 0.98 0.00 -0.20 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 127.94318 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 717.33847 901.852791294.46744 X 0.99973 0.00007 -0.02340 Y -0.00007 1.00000 -0.00003 Z 0.02340 0.00003 0.99973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12074 0.09604 0.06691 Rotational constants (GHZ): 2.51589 2.00115 1.39420 Zero-point vibrational energy 116070.6 (Joules/Mol) 27.74154 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.82 261.61 315.57 384.44 600.04 (Kelvin) 832.65 875.76 1003.13 1089.41 1176.51 1300.11 1726.00 1833.51 1847.39 2020.84 2669.39 4604.40 5314.56 Zero-point correction= 0.044209 (Hartree/Particle) Thermal correction to Energy= 0.050473 Thermal correction to Enthalpy= 0.051417 Thermal correction to Gibbs Free Energy= 0.012259 Sum of electronic and zero-point Energies= -1148.207381 Sum of electronic and thermal Energies= -1148.201117 Sum of electronic and thermal Enthalpies= -1148.200173 Sum of electronic and thermal Free Energies= -1148.239330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.672 20.197 82.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.453 Rotational 0.889 2.981 28.217 Vibrational 29.895 14.235 13.743 Vibration 1 0.595 1.979 5.024 Vibration 2 0.630 1.864 2.310 Vibration 3 0.647 1.812 1.965 Vibration 4 0.672 1.733 1.614 Vibration 5 0.780 1.433 0.902 Vibration 6 0.935 1.077 0.488 Vibration 7 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.229637D-05 -5.638958 -12.984181 Total V=0 0.496261D+15 14.695710 33.838122 Vib (Bot) 0.123236D-18 -18.909261 -43.540183 Vib (Bot) 1 0.459065D+01 0.661874 1.524021 Vib (Bot) 2 0.110393D+01 0.042943 0.098880 Vib (Bot) 3 0.902099D+00 -0.044746 -0.103031 Vib (Bot) 4 0.724309D+00 -0.140076 -0.322537 Vib (Bot) 5 0.421975D+00 -0.374714 -0.862810 Vib (Bot) 6 0.263644D+00 -0.578983 -1.333157 Vib (Bot) 7 0.243122D+00 -0.614175 -1.414190 Vib (V=0) 0.266322D+02 1.425407 3.282121 Vib (V=0) 1 0.511779D+01 0.709083 1.632724 Vib (V=0) 2 0.171189D+01 0.233475 0.537596 Vib (V=0) 3 0.153140D+01 0.185088 0.426181 Vib (V=0) 4 0.138013D+01 0.139919 0.322175 Vib (V=0) 5 0.115426D+01 0.062306 0.143464 Vib (V=0) 6 0.106525D+01 0.027452 0.063210 Vib (V=0) 7 0.105598D+01 0.023654 0.054465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.568828D+08 7.754981 17.856503 Rotational 0.327583D+06 5.515322 12.699498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009068 -0.000008894 -0.000000690 2 6 -0.000007524 -0.000008764 -0.000006164 3 1 -0.000001573 -0.000003677 0.000001363 4 6 -0.000010286 0.000008594 -0.000002102 5 8 0.000024135 -0.000004285 0.000010722 6 8 -0.000014931 0.000006511 -0.000011668 7 1 0.000032272 0.000016092 0.000002011 8 17 -0.000013025 -0.000005578 0.000006527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032272 RMS 0.000011548 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl -0.000009( 1) -0.000009( 9) -0.000001( 17) 2 C -0.000008( 2) -0.000009( 10) -0.000006( 18) 3 H -0.000002( 3) -0.000004( 11) 0.000001( 19) 4 C -0.000010( 4) 0.000009( 12) -0.000002( 20) 5 O 0.000024( 5) -0.000004( 13) 0.000011( 21) 6 O -0.000015( 6) 0.000007( 14) -0.000012( 22) 7 H 0.000032( 7) 0.000016( 15) 0.000002( 23) 8 Cl -0.000013( 8) -0.000006( 16) 0.000007( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000032272 RMS 0.000011548 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 --- 0.00123 0.01222 0.02001 0.04510 0.04936 Eigenvalues --- 0.06079 0.06480 0.09374 0.13321 0.20401 Eigenvalues --- 0.26516 0.34770 0.35229 0.52170 0.73411 Eigenvalues --- 0.87895 1.05948 1.73075 Angle between quadratic step and forces= 73.05 degrees. Linear search not attempted -- first point. TrRot= -0.000062 -0.000002 0.000059 -0.000001 0.000010 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.28371 -0.00001 0.00000 -0.00035 -0.00044 1.28327 Y1 0.31846 -0.00001 0.00000 -0.00002 -0.00003 0.31843 Z1 -3.19961 0.00000 0.00000 -0.00014 -0.00010 -3.19971 X2 1.03249 -0.00001 0.00000 0.00009 0.00003 1.03252 Y2 0.29741 -0.00001 0.00000 -0.00009 -0.00010 0.29731 Z2 0.18597 -0.00001 0.00000 -0.00016 -0.00011 0.18586 X3 2.93622 0.00000 0.00000 0.00014 0.00009 2.93630 Y3 0.17219 0.00000 0.00000 -0.00022 -0.00023 0.17197 Z3 0.94513 0.00000 0.00000 -0.00031 -0.00028 0.94484 X4 -0.44303 -0.00001 0.00000 0.00003 -0.00003 -0.44306 Y4 -2.01766 0.00001 0.00000 0.00014 0.00014 -2.01752 Z4 1.08909 0.00000 0.00000 -0.00002 0.00005 1.08914 X5 0.50760 0.00002 0.00000 -0.00024 -0.00028 0.50731 Y5 -3.61277 0.00000 0.00000 0.00052 0.00052 -3.61225 Z5 2.41476 0.00001 0.00000 0.00067 0.00073 2.41549 X6 -2.83283 -0.00001 0.00000 0.00025 0.00019 -2.83264 Y6 -2.04883 0.00001 0.00000 -0.00011 -0.00010 -2.04894 Z6 0.25380 -0.00001 0.00000 -0.00066 -0.00057 0.25322 X7 -3.61243 0.00003 0.00000 0.00042 0.00036 -3.61207 Y7 -3.58072 0.00002 0.00000 0.00004 0.00005 -3.58067 Z7 0.92158 0.00000 0.00000 -0.00025 -0.00015 0.92143 X8 -0.35775 -0.00001 0.00000 0.00013 0.00009 -0.35766 Y8 3.15348 -0.00001 0.00000 -0.00025 -0.00025 3.15322 Z8 1.38400 0.00001 0.00000 0.00038 0.00044 1.38444 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.234023D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2Cl2O2|PCUSER|14-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dichloroacetic acid||0,1|Cl,0. 679309319,0.1685196355,-1.6931624403|C,0.5463700399,0.157381837,0.0984 089682|H,1.5537790165,0.0911214992,0.5001392374|C,-0.2344424024,-1.067 6997856,0.5763219604|O,0.2686092064,-1.9117929891,1.277837039|O,-1.499 0664616,-1.0841963247,0.1343025574|H,-1.9116151228,-1.8948353485,0.487 6796016|Cl,-0.1893135353,1.6687471911,0.7323788414||Version=x86-Win32- G03RevB.04|State=1-A|HF=-1148.2515899|RMSD=4.375e-009|RMSF=1.155e-005| Dipole=-0.2860141,-0.303184,0.085444|DipoleDeriv=-0.1157082,-0.0010022 ,0.081796,-0.0094723,-0.1780758,-0.0042444,0.167649,-0.0855506,-0.6643 525,0.2367573,-0.2924038,-0.2365424,-0.2554532,0.6417962,0.3790127,-0. 2593644,0.3658257,1.0831525,0.0316051,0.0223676,0.0276439,0.0612789,-0 .019523,-0.0180724,0.0035844,-0.0320153,-0.0631337,1.4499096,0.2863747 ,0.3065739,0.0653501,1.0317865,-0.5541924,0.4432346,-0.475098,0.549749 1,-0.6561367,-0.0832552,-0.0872776,0.1661682,-0.8006016,0.3884807,-0.2 414213,0.2992364,-0.5395294,-1.1508452,-0.1229499,-0.2223149,-0.144571 3,-0.3926592,-0.0045844,-0.2090237,0.0031325,-0.3931951,0.3655977,0.03 94032,-0.0177296,-0.0002625,0.2411064,0.0653924,0.0067781,0.0795662,0. 3003481,-0.1611796,0.1514657,0.1478509,0.1169619,-0.5238295,-0.2517923 ,0.0885633,-0.1550969,-0.2730389|Polar=38.4910502,-1.6220766,49.396461 9,-3.0104226,-0.3971489,48.8520423|PolarDeriv=2.539993,-0.3639278,0.20 19573,-5.514192,0.2574059,0.5219542,-0.2276747,1.0147147,-0.5505654,0. 596103,-5.4247138,-0.9662966,-0.6332298,0.1455458,-2.5054221,2.6143431 ,-0.0148858,-16.373926,-2.4747684,-0.0010365,2.5706263,-1.0735541,0.94 2359,-0.7135114,1.9341913,2.3854391,-6.4908796,0.1245176,-0.5096082,-1 .7025872,-1.5639795,-0.1632746,-1.1412246,-2.1816701,-2.5419415,6.3609 287,6.6169084,-0.7928746,0.6734395,1.8263583,-0.2834302,1.4234945,-0.8 37243,1.2974418,-0.1702832,-0.0351101,1.0900062,0.2925773,1.399413,0.1 151545,0.6339908,2.5386491,-0.1715298,1.5288113,0.1408808,-0.1371375,- 2.2839736,0.3850452,0.6576022,-0.8837233,-0.3585559,-1.7616624,4.35300 31,0.6291222,-2.2811003,2.4163999,0.2315373,0.8369608,-2.6890581,-0.05 42638,2.0680489,-2.588639,3.5919629,-2.7479751,2.3029173,2.2950066,-1. 1843269,1.4613125,-1.491024,2.0194267,-8.5192257,-0.7688141,4.1816574, -2.2086127,1.2612166,-0.5651082,3.1521808,1.9221902,-4.1843496,5.76923 16,-3.2682954,1.6280387,0.7339396,-1.487864,-0.4347419,-0.6166819,4.13 26688,1.7163248,3.287106,-0.3119151,-1.2327759,-0.0179569,-2.7978228,- 1.4530597,-1.1590421,-1.3576895,0.625471,-1.7433022,-3.6910445,-2.5438 589,-1.6149595,0.6584488,0.5221195,-0.1824728,-3.7316344,-4.1652366,-5 .0640876,0.5072493,0.9431786,-0.1513566,1.8111837,1.3733095,1.0911428, -1.3456013,-1.3814001,0.6631954,-3.4556368,4.9587717,-2.5839468,2.9107 512,-0.4769877,-1.0103718,0.5792719,-2.5064482,13.1549324,-0.7411528,3 .2333559,2.337833,0.2916815,-0.289528,2.6174324,-2.1359577,5.600587,6. 3837003|HyperPolar=16.7604879,-25.4636483,-24.5141155,-12.6370077,21.5 678215,9.704306,-12.993522,-0.2244324,5.5181308,8.7539688|PG=C01 [X(C2 H2Cl2O2)]|NImag=0||0.02746015,0.00017187,0.03001058,-0.01110109,-0.002 91638,0.19640414,-0.03847100,-0.00414130,-0.00732779,0.54470027,-0.002 91298,-0.03136774,0.01635057,0.03113008,0.33573985,0.00129347,0.006592 61,-0.12261794,0.09142511,-0.05076492,0.29968175,0.00808087,-0.0007033 2,0.00651455,-0.30953932,0.00735437,-0.10228444,0.32047605,0.00037414, 0.00311412,0.00150787,0.01455997,-0.04481013,0.01027962,-0.01277948,0. 05711340,-0.01859644,0.00084080,-0.02694208,-0.10673824,0.00770122,-0. 07959940,0.10170171,-0.00369066,0.09724438,0.00188122,0.00206742,-0.00 517124,-0.11485977,-0.05994961,0.01930626,-0.01590694,-0.02592568,0.00 930857,0.66478342,0.00161471,0.00395313,-0.00039565,-0.05086412,-0.128 85952,0.02111167,0.00301130,0.00394676,0.00041674,-0.06993565,0.698342 12,0.01321906,0.01818678,-0.02822174,0.01369145,0.01786574,-0.07141248 ,-0.00858557,-0.00994629,0.00595178,0.20210674,-0.32033285,0.49068314, 0.00048480,-0.00084593,0.00349895,0.01232371,-0.00330174,-0.00013630,0 .00315502,0.00171501,0.00036806,-0.21419595,0.17632679,-0.15927214,0.2 3603934,-0.00301617,-0.00345427,0.00566418,0.01020107,-0.02812897,0.03 240340,0.00104358,0.00053512,-0.00047419,0.17702098,-0.43758802,0.2882 8692,-0.22183652,0.45876076,0.00074973,-0.00042384,0.00099996,-0.00847 909,0.02757703,-0.00166946,0.00078375,-0.00023223,-0.00041115,-0.15970 228,0.28803494,-0.30862314,0.21104697,-0.34477092,0.31774615,-0.001114 28,-0.00162438,0.00297078,-0.03028060,-0.00496150,-0.00924377,-0.00083 350,-0.00330517,0.00142615,-0.29152770,-0.00794849,-0.07661792,-0.0480 2784,0.03214046,-0.04778294,0.47967518,-0.00121670,-0.00009196,0.00090 240,-0.03463683,-0.00288440,-0.00804640,-0.00335872,-0.00523316,0.0025 8517,-0.03797219,-0.11213268,0.01645703,0.04747833,0.01745378,0.024765 80,0.15592311,0.44077975,0.00186276,0.00074113,0.00227714,0.00909721,0 .00256823,0.00581171,0.00145797,0.00260360,-0.00019548,-0.05806757,0.0 2719270,-0.10109811,-0.05726142,0.01927973,-0.00233567,0.06007135,-0.1 9049744,0.18145100,0.00058990,0.00062832,-0.00071497,-0.00618397,0.000 13841,-0.00401528,-0.00070694,-0.00130489,0.00051522,-0.03200265,-0.05 086555,0.01843344,0.00849724,0.00512289,0.00215784,-0.10906651,-0.1235 8595,0.04325860,0.13847077,0.00027815,-0.00003575,0.00008154,-0.000778 05,0.00232583,0.00124991,-0.00000800,0.00003881,0.00004014,-0.00798516 ,-0.00128902,0.00062856,0.00557410,-0.00374295,0.00035810,-0.16647770, -0.33706233,0.13855596,0.16925370,0.33897890,-0.00001718,-0.00037817,0 .00047525,-0.00344571,0.00157878,0.00259392,-0.00028622,-0.00042311,0. 00026708,-0.00806325,-0.01470565,0.01055199,0.00187883,0.00019715,-0.0 0583866,0.06976183,0.15389416,-0.08663363,-0.05974190,-0.14085903,0.07 874399,0.00108834,0.00444733,0.01133081,-0.05768931,0.03250297,0.00365 495,-0.00472524,0.02666610,0.01201495,0.00182837,-0.00133899,-0.002975 06,0.00172368,-0.00067629,0.00122601,0.00117526,-0.00263106,-0.0004189 1,0.00040217,0.00014298,-0.00008641,0.05619672,0.00470698,-0.00212811, -0.02119453,0.03452919,-0.10201491,-0.01282588,0.00544027,-0.01470492, -0.00741922,0.02267989,-0.02637278,-0.01114590,-0.00511004,-0.00383545 ,0.00469112,-0.00374634,-0.00082900,-0.00044391,0.00061307,0.00078651, 0.00069587,-0.05911303,0.14909866,0.01258969,-0.02264292,-0.02237473,0 .01177704,-0.02287664,-0.03278811,0.00069824,-0.00009880,0.00368486,0. 00028278,-0.00132191,0.00216856,-0.00012296,-0.00058628,0.00013197,-0. 00058549,-0.00006071,0.00072304,0.00010704,-0.00005519,-0.00015994,-0. 02474634,0.04764245,0.04861435||0.00000907,0.00000889,0.00000069,0.000 00752,0.00000876,0.00000616,0.00000157,0.00000368,-0.00000136,0.000010 29,-0.00000859,0.00000210,-0.00002413,0.00000428,-0.00001072,0.0000149 3,-0.00000651,0.00001167,-0.00003227,-0.00001609,-0.00000201,0.0000130 2,0.00000558,-0.00000653|||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 17 minutes 58.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 23:55:55 2010.