Entering Gaussian System, Link 0=g03 Input=i0010.gjf Output=i0010.log Initial command: l1.exe .\gxx.inp i0010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 372. 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 19-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; --------------- Sulfur Trioxide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.00001 0. 0.00003 O -0.00002 0. 1.45332 O 1.25852 0. -0.72671 O -1.25852 0. -0.72667 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 16 0 0.000011 0.000000 0.000030 2 8 0 -0.000021 0.000000 1.453318 3 8 0 1.258522 0.000000 -0.726705 4 8 0 -1.258523 0.000000 -0.726673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453288 0.000000 3 O 1.453270 2.517227 0.000000 4 O 1.453274 2.517178 2.517045 0.000000 Stoichiometry O3S Framework group CS[SG(O3S)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000032 0.000000 2 8 0 -0.513464 1.359591 0.000000 3 8 0 1.434103 -0.235218 0.000000 4 8 0 -0.920638 -1.124437 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9743498 9.9726255 4.9867438 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000061024658 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000061024658 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000061024658 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000061024658 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000061024658 0.000000000000 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 -0.970307069639 2.569254067722 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 -0.970307069639 2.569254067722 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 -0.970307069639 2.569254067722 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 -0.970307069639 2.569254067722 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 2.710061295668 -0.444497737926 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 2.710061295668 -0.444497737926 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 2.710061295668 -0.444497737926 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 2.710061295668 -0.444497737926 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 14 S 6 bf 50 - 50 -1.739754226029 -2.124878379112 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 15 SP 3 bf 51 - 54 -1.739754226029 -2.124878379112 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 16 SP 1 bf 55 - 58 -1.739754226029 -2.124878379112 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 17 D 1 bf 59 - 64 -1.739754226029 -2.124878379112 0.000000000000 0.8000000000D+00 0.1000000000D+01 There are 47 symmetry adapted basis functions of A' symmetry. There are 17 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. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1886054780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 47 17 NBsUse= 64 1.00D-06 NBFU= 47 17 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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') 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') 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. Keep R1 integrals in memory in canonical form, NReq= 2792597. 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) = -623.759205615 A.U. after 13 cycles Convg = 0.2988D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 2594876. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 7 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 9.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 82 with in-core refinement. Isotropic polarizability for W= 0.000000 22.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -89.18140 -19.23852 -19.23850 -19.23849 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17399 -6.17399 -1.21137 -1.08341 Alpha occ. eigenvalues -- -1.08340 -0.64214 -0.55511 -0.53386 -0.53386 Alpha occ. eigenvalues -- -0.42084 -0.42083 -0.39522 -0.39521 -0.34761 Alpha virt. eigenvalues -- -0.10862 -0.09818 0.14624 0.14630 0.23478 Alpha virt. eigenvalues -- 0.26554 0.34444 0.34445 0.60275 0.60276 Alpha virt. eigenvalues -- 0.72653 0.75421 0.75423 0.89769 0.89771 Alpha virt. eigenvalues -- 0.92491 0.94042 0.94048 0.98732 1.03034 Alpha virt. eigenvalues -- 1.10278 1.10286 1.23487 1.38123 1.38125 Alpha virt. eigenvalues -- 1.69657 1.71074 1.71074 1.72542 1.73863 Alpha virt. eigenvalues -- 1.73867 1.77343 1.90082 2.02927 2.02932 Alpha virt. eigenvalues -- 2.23642 2.23648 2.56696 2.75315 2.75321 Alpha virt. eigenvalues -- 3.48345 3.74532 3.74540 3.88666 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -89.18140 -19.23852 -19.23850 -19.23849 -8.21121 1 1 S 1S 0.99612 0.00001 0.00001 0.00002 -0.27990 2 2S 0.01485 -0.00005 -0.00004 -0.00013 1.02299 3 2PX 0.00000 -0.00001 0.00002 0.00000 0.00000 4 2PY 0.00000 0.00002 0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02422 0.00038 0.00030 0.00105 0.07324 7 3PX 0.00000 -0.00009 0.00022 -0.00003 0.00000 8 3PY 0.00000 0.00020 0.00007 -0.00009 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00234 -0.00094 -0.00075 -0.00262 -0.00849 11 4PX 0.00000 0.00090 -0.00208 0.00027 0.00000 12 4PY 0.00000 -0.00196 -0.00073 0.00091 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00861 -0.00020 0.00001 -0.00026 -0.01437 15 5YY 0.00861 0.00000 -0.00016 -0.00028 -0.01437 16 5ZZ 0.00860 -0.00008 -0.00006 -0.00022 -0.01653 17 5XY 0.00000 -0.00009 -0.00011 0.00006 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 O 1S 0.00003 0.95172 0.12877 0.25164 -0.00011 21 2S 0.00006 0.02480 0.00339 0.00669 0.00045 22 2PX -0.00004 0.00036 -0.00003 0.00013 0.00011 23 2PY 0.00011 -0.00095 -0.00017 -0.00028 -0.00030 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00007 0.01099 0.00135 0.00239 -0.00322 26 3PX 0.00008 0.00008 0.00047 -0.00010 -0.00113 27 3PY -0.00021 -0.00030 0.00014 -0.00011 0.00298 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00007 -0.00760 -0.00100 -0.00194 0.00022 30 4YY -0.00013 -0.00760 -0.00101 -0.00190 0.00015 31 4ZZ 0.00011 -0.00763 -0.00099 -0.00187 0.00024 32 4XY 0.00010 0.00000 -0.00002 -0.00001 0.00003 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 O 1S 0.00003 -0.23945 0.83682 0.47757 -0.00011 36 2S 0.00006 -0.00617 0.02180 0.01256 0.00045 37 2PX 0.00012 0.00022 -0.00088 -0.00053 -0.00032 38 2PY -0.00002 -0.00011 0.00010 0.00013 0.00005 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00007 -0.00302 0.00968 0.00505 -0.00322 41 3PX -0.00022 0.00015 -0.00023 -0.00018 0.00315 42 3PY 0.00004 0.00038 0.00028 -0.00019 -0.00052 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00016 0.00196 -0.00669 -0.00371 0.00014 45 4YY 0.00009 0.00195 -0.00668 -0.00376 0.00022 46 4ZZ 0.00011 0.00199 -0.00671 -0.00370 0.00024 47 4XY 0.00005 -0.00002 -0.00001 0.00000 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00003 -0.15012 -0.51845 0.83328 -0.00011 51 2S 0.00006 -0.00385 -0.01344 0.02181 0.00045 52 2PX -0.00008 -0.00003 -0.00037 0.00057 0.00020 53 2PY -0.00009 -0.00016 -0.00038 0.00072 0.00025 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00007 -0.00197 -0.00626 0.00923 -0.00322 56 3PX 0.00014 -0.00037 0.00009 0.00023 -0.00202 57 3PY 0.00018 0.00023 -0.00030 0.00015 -0.00247 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00001 0.00122 0.00420 -0.00659 0.00019 60 4YY -0.00006 0.00126 0.00418 -0.00659 0.00018 61 4ZZ 0.00011 0.00127 0.00423 -0.00657 0.00024 62 4XY -0.00015 0.00001 0.00002 0.00002 -0.00005 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A")--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -6.17659 -6.17399 -6.17399 -1.21137 -1.08341 1 1 S 1S 0.00000 0.00000 0.00000 0.05505 0.00000 2 2S 0.00000 0.00000 0.00000 -0.24911 -0.00001 3 2PX 0.00000 0.98504 0.10523 0.00000 0.08453 4 2PY 0.00000 -0.10523 0.98504 0.00001 -0.10838 5 2PZ 0.99171 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.50575 0.00001 7 3PX 0.00000 0.03328 0.00355 0.00001 -0.18752 8 3PY 0.00000 -0.00356 0.03328 -0.00001 0.24043 9 3PZ 0.02769 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 -0.00643 0.00001 11 4PX 0.00000 -0.00255 -0.00027 -0.00001 0.01914 12 4PY 0.00000 0.00027 -0.00255 0.00000 -0.02454 13 4PZ -0.00708 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00181 -0.00073 0.00629 -0.06137 15 5YY 0.00000 -0.00181 0.00072 0.00629 0.06137 16 5ZZ 0.00000 0.00000 0.00000 -0.05162 0.00000 17 5XY 0.00000 -0.00084 -0.00209 0.00000 -0.03172 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 O 1S 0.00000 0.00013 -0.00026 -0.09568 -0.16243 21 2S 0.00000 -0.00059 0.00117 0.21317 0.36583 22 2PX 0.00000 0.00003 0.00025 0.03574 0.03987 23 2PY 0.00000 0.00029 -0.00047 -0.09464 -0.11778 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00374 -0.00740 0.17410 0.32132 26 3PX 0.00000 -0.00039 -0.00253 0.01258 0.00889 27 3PY 0.00000 -0.00299 0.00467 -0.03331 -0.02958 28 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.00069 0.00037 -0.00138 -0.00419 30 4YY 0.00000 0.00015 0.00069 0.01682 0.01064 31 4ZZ 0.00000 -0.00029 0.00058 -0.00233 -0.00392 32 4XY 0.00000 0.00050 0.00031 -0.00926 -0.00618 33 4XZ -0.00022 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00058 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 -0.00029 0.00002 -0.09569 0.12493 36 2S 0.00000 0.00131 -0.00007 0.21319 -0.28136 37 2PX 0.00000 -0.00058 0.00006 -0.09985 0.09591 38 2PY 0.00000 0.00010 0.00014 0.01638 -0.00574 39 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00827 0.00047 0.17413 -0.24714 41 3PX 0.00000 0.00580 -0.00058 -0.03514 0.02418 42 3PY 0.00000 -0.00104 -0.00152 0.00577 0.00098 43 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00055 0.00019 0.01921 -0.00976 45 4YY 0.00000 0.00064 -0.00025 -0.00377 0.00481 46 4ZZ 0.00000 0.00065 -0.00004 -0.00233 0.00302 47 4XY 0.00000 0.00006 0.00074 -0.00448 0.00037 48 4XZ 0.00062 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00010 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00016 0.00024 -0.09568 0.03750 51 2S 0.00000 -0.00072 -0.00109 0.21318 -0.08445 52 2PX 0.00000 -0.00011 -0.00037 0.06409 -0.02915 53 2PY 0.00000 -0.00033 -0.00033 0.07828 -0.01321 54 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00454 0.00693 0.17409 -0.07417 56 3PX 0.00000 0.00101 0.00380 0.02255 -0.00994 57 3PY 0.00000 0.00334 0.00326 0.02755 -0.00106 58 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00089 -0.00015 0.00533 -0.00318 60 4YY 0.00000 0.00023 -0.00085 0.01012 0.00169 61 4ZZ 0.00000 -0.00035 -0.00054 -0.00233 0.00090 62 4XY 0.00000 -0.00009 0.00014 0.01373 -0.00304 63 4XZ -0.00040 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00048 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A')--O (A')--O (A")--O (A')--O (A')--O EIGENVALUES -- -1.08340 -0.64214 -0.55511 -0.53386 -0.53386 1 1 S 1S 0.00000 0.05312 0.00000 0.00000 0.00000 2 2S 0.00000 -0.22843 0.00000 0.00001 0.00001 3 2PX 0.10837 0.00000 0.00000 0.08334 -0.15020 4 2PY 0.08453 -0.00001 0.00000 -0.15020 -0.08335 5 2PZ 0.00000 0.00000 -0.21389 0.00000 0.00000 6 3S 0.00001 0.60766 0.00000 -0.00002 -0.00001 7 3PX -0.24042 0.00000 0.00000 -0.22627 0.40779 8 3PY -0.18752 0.00004 0.00000 0.40778 0.22627 9 3PZ 0.00000 0.00000 0.56488 0.00000 0.00000 10 4S 0.00001 0.13652 0.00000 0.00000 0.00000 11 4PX 0.02454 0.00001 0.00000 -0.02731 0.04924 12 4PY 0.01914 0.00000 0.00000 0.04920 0.02731 13 4PZ 0.00000 0.00000 0.14721 0.00000 0.00000 14 5XX -0.02748 -0.02334 0.00000 0.00525 -0.00341 15 5YY 0.02748 -0.02334 0.00000 -0.00526 0.00342 16 5ZZ 0.00000 0.00236 0.00000 0.00000 0.00000 17 5XY 0.07088 0.00000 0.00000 0.00395 0.00607 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 O 1S 0.05048 0.09641 0.00000 0.08251 0.01209 21 2S -0.11369 -0.21612 0.00000 -0.17482 -0.02561 22 2PX -0.02663 0.06694 0.00000 0.09576 0.20809 23 2PY 0.03122 -0.17723 0.00000 -0.33776 0.02381 24 2PZ 0.00000 0.00000 0.23696 0.00000 0.00000 25 3S -0.09986 -0.33246 0.00000 -0.35880 -0.05256 26 3PX -0.00981 0.02768 0.00000 0.03706 0.12167 27 3PY 0.00653 -0.07329 0.00000 -0.14856 0.02214 28 3PZ 0.00000 0.00000 0.13237 0.00000 0.00000 29 4XX -0.00076 0.00334 0.00000 0.00539 0.01107 30 4YY -0.00124 0.01605 0.00000 0.02619 -0.00644 31 4ZZ 0.00122 0.00169 0.00000 0.00115 0.00017 32 4XY 0.00462 -0.00646 0.00000 -0.00715 -0.01452 33 4XZ 0.00000 0.00000 0.00818 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.02166 0.00000 0.00000 35 3 O 1S 0.11543 0.09641 0.00000 -0.05173 0.06541 36 2S -0.25997 -0.21610 0.00000 0.10961 -0.13858 37 2PX 0.08541 -0.18693 0.00000 0.24249 -0.25304 38 2PY -0.02483 0.03068 0.00000 0.12335 0.17052 39 2PZ 0.00000 0.00000 0.23696 0.00000 0.00000 40 3S -0.22836 -0.33247 0.00000 0.22499 -0.28448 41 3PX 0.02076 -0.07730 0.00000 0.10969 -0.10661 42 3PY -0.00876 0.01269 0.00000 0.07972 0.09476 43 3PZ 0.00000 0.00000 0.13237 0.00000 0.00000 44 4XX -0.00772 0.01772 0.00000 -0.02083 0.01841 45 4YY 0.00315 0.00168 0.00000 0.00102 0.00664 46 4ZZ 0.00279 0.00170 0.00000 -0.00072 0.00092 47 4XY 0.00478 -0.00312 0.00000 -0.01045 -0.01392 48 4XZ 0.00000 0.00000 -0.02285 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00375 0.00000 0.00000 50 4 O 1S -0.16591 0.09641 0.00000 -0.03079 -0.07751 51 2S 0.37367 -0.21610 0.00000 0.06524 0.16422 52 2PX 0.07793 0.11999 0.00000 -0.23027 -0.14953 53 2PY 0.10024 0.14656 0.00000 0.01982 -0.30224 54 2PZ 0.00000 0.00000 0.23695 0.00000 0.00000 55 3S 0.32820 -0.33243 0.00000 0.13391 0.33705 56 3PX 0.01871 0.04962 0.00000 -0.12434 -0.05538 57 3PY 0.02536 0.06061 0.00000 0.02847 -0.13927 58 3PZ 0.00000 0.00000 0.13237 0.00000 0.00000 59 4XX 0.00081 0.00802 0.00000 -0.01904 -0.00706 60 4YY 0.00577 0.01136 0.00000 0.00725 -0.02261 61 4ZZ -0.00400 0.00169 0.00000 -0.00043 -0.00108 62 4XY 0.01037 0.00958 0.00000 -0.00828 -0.01135 63 4XZ 0.00000 0.00000 0.01467 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.01792 0.00000 0.00000 16 17 18 19 20 (A')--O (A')--O (A")--O (A")--O (A')--O EIGENVALUES -- -0.42084 -0.42083 -0.39522 -0.39521 -0.34761 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00000 0.00000 0.00000 0.00000 3 2PX 0.01237 0.01347 0.00000 0.00000 0.00000 4 2PY -0.01347 0.01237 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00002 0.00000 0.00000 0.00000 7 3PX -0.03653 -0.03977 0.00000 0.00000 0.00000 8 3PY 0.03976 -0.03652 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4S -0.00001 0.00002 0.00000 0.00000 0.00001 11 4PX 0.11870 0.12924 0.00000 0.00000 0.00003 12 4PY -0.12922 0.11869 0.00000 0.00000 -0.00002 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.13383 -0.04739 0.00000 0.00000 -0.00001 15 5YY 0.13383 0.04738 0.00000 0.00000 0.00001 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY -0.05472 0.15454 0.00000 0.00000 0.00001 18 5XZ 0.00000 0.00000 -0.07451 -0.10396 0.00000 19 5YZ 0.00000 0.00000 0.10396 -0.07451 0.00000 20 2 O 1S 0.01244 -0.00500 0.00000 0.00000 0.00000 21 2S -0.03710 0.01490 0.00000 0.00000 0.00000 22 2PX 0.24209 0.33820 0.00000 0.00000 -0.37559 23 2PY -0.18542 0.23892 0.00000 0.00000 -0.14186 24 2PZ 0.00000 0.00000 0.50489 -0.13472 0.00000 25 3S 0.02205 -0.00887 0.00000 0.00000 0.00003 26 3PX 0.15156 0.22053 0.00000 0.00000 -0.26312 27 3PY -0.10687 0.14920 0.00000 0.00000 -0.09938 28 3PZ 0.00000 0.00000 0.37172 -0.09919 0.00000 29 4XX -0.00321 0.01794 0.00000 0.00000 -0.01516 30 4YY -0.00639 -0.01408 0.00000 0.00000 0.01515 31 4ZZ -0.00598 0.00241 0.00000 0.00000 0.00000 32 4XY -0.01178 -0.01708 0.00000 0.00000 0.01985 33 4XZ 0.00000 0.00000 0.01193 -0.00628 0.00000 34 4YZ 0.00000 0.00000 -0.03392 0.00788 0.00000 35 3 O 1S -0.01055 -0.00828 0.00000 0.00000 0.00000 36 2S 0.03145 0.02468 0.00000 0.00000 -0.00001 37 2PX 0.17350 0.22504 0.00000 0.00000 0.06505 38 2PY -0.29866 0.30733 0.00000 0.00000 0.39625 39 2PZ 0.00000 0.00000 -0.36911 -0.36989 0.00000 40 3S -0.01870 -0.01466 0.00000 0.00000 -0.00002 41 3PX 0.10053 0.13633 0.00000 0.00000 0.04557 42 3PY -0.19112 0.20010 0.00000 0.00000 0.27760 43 3PZ 0.00000 0.00000 -0.27175 -0.27233 0.00000 44 4XX 0.00421 -0.00618 0.00000 0.00000 -0.00733 45 4YY 0.00392 0.01257 0.00000 0.00000 0.00732 46 4ZZ 0.00507 0.00398 0.00000 0.00000 0.00000 47 4XY 0.01752 -0.01874 0.00000 0.00000 -0.02508 48 4XZ 0.00000 0.00000 0.02630 0.02562 0.00000 49 4YZ 0.00000 0.00000 -0.00202 -0.00649 0.00000 50 4 O 1S -0.00189 0.01328 0.00000 0.00000 0.00000 51 2S 0.00566 -0.03958 0.00000 0.00000 0.00001 52 2PX 0.30582 0.22221 0.00000 0.00000 0.31075 53 2PY -0.30132 0.17518 0.00000 0.00000 -0.25438 54 2PZ 0.00000 0.00000 -0.13577 0.50461 0.00000 55 3S -0.00338 0.02350 0.00000 0.00000 -0.00003 56 3PX 0.19897 0.13424 0.00000 0.00000 0.21768 57 3PY -0.19310 0.10177 0.00000 0.00000 -0.17821 58 3PZ 0.00000 0.00000 -0.09996 0.37151 0.00000 59 4XX 0.02358 -0.00305 0.00000 0.00000 0.02248 60 4YY -0.02210 -0.00718 0.00000 0.00000 -0.02246 61 4ZZ 0.00092 -0.00638 0.00000 0.00000 0.00001 62 4XY 0.00431 0.00746 0.00000 0.00000 0.00522 63 4XZ 0.00000 0.00000 -0.00851 0.02212 0.00000 64 4YZ 0.00000 0.00000 -0.00552 0.02833 0.00000 21 22 23 24 25 (A")--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- -0.10862 -0.09818 0.14624 0.14630 0.23478 1 1 S 1S 0.00000 0.03570 0.00000 0.00000 -0.07387 2 2S 0.00000 -0.18150 0.00001 0.00000 0.11933 3 2PX 0.00000 0.00000 -0.14076 0.09618 0.00001 4 2PY 0.00000 -0.00002 -0.09619 -0.14074 0.00002 5 2PZ -0.22694 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.33347 -0.00001 0.00007 -1.65386 7 3PX 0.00000 0.00000 0.47189 -0.32245 -0.00003 8 3PY 0.00000 0.00005 0.32247 0.47183 -0.00009 9 3PZ 0.69762 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 1.40741 -0.00008 -0.00039 2.32827 11 4PX 0.00000 0.00001 1.15905 -0.79227 -0.00001 12 4PY 0.00000 -0.00003 0.79219 1.15950 0.00018 13 4PZ 0.33307 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.09738 -0.07126 0.13564 0.05766 15 5YY 0.00000 -0.09740 0.07129 -0.13561 0.05768 16 5ZZ 0.00000 0.22227 -0.00004 -0.00004 -0.08628 17 5XY 0.00000 0.00002 0.15663 0.08227 -0.00003 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00001 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00000 0.04906 0.01722 0.07084 0.01655 21 2S 0.00000 -0.08020 -0.03107 -0.12793 0.05197 22 2PX 0.00000 -0.10578 -0.32503 0.00945 0.07836 23 2PY 0.00000 0.28006 -0.07448 0.20225 -0.20742 24 2PZ -0.33523 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 -0.50304 -0.22412 -0.92217 -0.55355 26 3PX 0.00000 -0.12340 -0.37786 -0.03311 -0.02179 27 3PY 0.00000 0.32670 -0.05598 0.34435 0.05765 28 3PZ -0.29318 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.01541 0.01648 0.02360 0.03665 30 4YY 0.00000 -0.00024 -0.00605 0.01926 -0.01194 31 4ZZ 0.00000 0.03183 0.00594 0.02441 0.04966 32 4XY 0.00000 0.00796 -0.01213 0.00794 0.02472 33 4XZ -0.00037 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00098 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.04906 0.05274 -0.05035 0.01655 36 2S 0.00000 -0.08017 -0.09523 0.09087 0.05199 37 2PX 0.00000 0.29538 0.09858 -0.17012 -0.21880 38 2PY 0.00000 -0.04851 -0.25403 -0.22132 0.03587 39 2PZ -0.33522 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.50309 -0.68638 0.65543 -0.55345 41 3PX 0.00000 0.34459 0.20229 -0.27913 0.06077 42 3PY 0.00000 -0.05656 -0.30197 -0.23588 -0.00999 43 3PZ -0.29319 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00229 0.00812 -0.01473 -0.01832 45 4YY 0.00000 0.01748 0.02380 -0.01576 0.04304 46 4ZZ 0.00000 0.03184 0.01817 -0.01737 0.04966 47 4XY 0.00000 0.00385 -0.01022 -0.01410 0.01195 48 4XZ 0.00103 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00017 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.04906 -0.06996 -0.02053 0.01654 51 2S 0.00000 -0.08017 0.12632 0.03701 0.05197 52 2PX 0.00000 -0.18959 0.04227 0.28652 0.14047 53 2PY 0.00000 -0.23163 0.20266 -0.16504 0.17151 54 2PZ -0.33523 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.50307 0.91061 0.26731 -0.55339 56 3PX 0.00000 -0.22120 0.12524 0.34654 -0.03902 57 3PY 0.00000 -0.27020 0.32356 -0.15868 -0.04767 58 3PZ -0.29319 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00965 -0.01802 -0.02141 0.01873 60 4YY 0.00000 0.00553 -0.02431 0.00897 0.00596 61 4ZZ 0.00000 0.03183 -0.02411 -0.00710 0.04965 62 4XY 0.00000 -0.01181 0.00791 -0.00142 -0.03664 63 4XZ -0.00066 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00081 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A")--V (A')--V (A')--V (A")--V (A")--V EIGENVALUES -- 0.26554 0.34444 0.34445 0.60275 0.60276 1 1 S 1S 0.00000 0.00001 0.00001 0.00000 0.00000 2 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 3 2PX 0.00000 0.21119 -0.16634 0.00000 0.00000 4 2PY 0.00000 0.16633 0.21120 0.00000 0.00000 5 2PZ 0.23704 0.00000 0.00000 0.00001 0.00000 6 3S 0.00000 0.00015 0.00014 0.00000 0.00000 7 3PX 0.00000 -0.83860 0.66050 0.00000 0.00000 8 3PY 0.00000 -0.66047 -0.83862 0.00000 0.00000 9 3PZ -1.01469 0.00000 0.00000 -0.00002 0.00000 10 4S 0.00000 -0.00008 -0.00026 0.00000 0.00000 11 4PX 0.00000 1.30375 -1.02681 0.00000 0.00000 12 4PY 0.00000 1.02688 1.30376 0.00000 0.00000 13 4PZ 1.45319 0.00000 0.00000 0.00003 -0.00001 14 5XX 0.00000 0.09934 -0.22488 0.00000 0.00000 15 5YY 0.00000 -0.09936 0.22482 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 17 5XY 0.00000 -0.25961 -0.11474 0.00000 0.00000 18 5XZ -0.00003 0.00000 0.00000 0.84949 -0.10700 19 5YZ -0.00001 0.00000 0.00000 0.10703 0.84946 20 2 O 1S 0.00000 0.00521 0.01647 0.00000 0.00000 21 2S 0.00000 0.02485 0.07853 0.00000 0.00000 22 2PX 0.00000 0.04688 0.09246 0.00000 0.00000 23 2PY 0.00000 -0.07551 -0.26015 0.00000 0.00000 24 2PZ -0.07353 0.00000 0.00000 0.09014 -0.37522 25 3S 0.00000 -0.22170 -0.70118 0.00000 0.00000 26 3PX 0.00000 -0.11883 0.04707 0.00000 0.00000 27 3PY 0.00000 -0.05313 -0.00852 0.00000 0.00000 28 3PZ -0.14878 0.00000 0.00000 -0.02230 0.09286 29 4XX 0.00000 -0.02158 0.04947 0.00000 0.00000 30 4YY 0.00000 0.02815 -0.02885 0.00000 0.00000 31 4ZZ 0.00000 0.01867 0.05902 0.00000 0.00000 32 4XY 0.00000 0.05354 0.01492 0.00000 0.00000 33 4XZ -0.01076 0.00000 0.00000 0.04500 0.05465 34 4YZ 0.02849 0.00000 0.00000 0.04712 -0.10475 35 3 O 1S 0.00000 0.01167 -0.01275 0.00000 0.00000 36 2S 0.00000 0.05559 -0.06080 0.00000 0.00000 37 2PX 0.00000 -0.19067 0.21277 0.00000 0.00000 38 2PY 0.00000 0.04476 -0.02251 0.00000 0.00000 39 2PZ -0.07354 0.00000 0.00000 -0.37002 0.10959 40 3S 0.00000 -0.49649 0.54268 0.00000 0.00000 41 3PX 0.00000 -0.03344 0.00387 0.00000 0.00000 42 3PY 0.00000 -0.09640 -0.09386 0.00000 0.00000 43 3PZ -0.14877 0.00000 0.00000 0.09155 -0.02712 44 4XX 0.00000 -0.00548 0.03141 0.00000 0.00000 45 4YY 0.00000 0.02010 -0.04742 0.00000 0.00000 46 4ZZ 0.00000 0.04179 -0.04569 0.00000 0.00000 47 4XY 0.00000 0.05328 0.02887 0.00000 0.00000 48 4XZ 0.03005 0.00000 0.00000 -0.11137 0.04318 49 4YZ -0.00493 0.00000 0.00000 0.03566 0.05163 50 4 O 1S 0.00000 -0.01687 -0.00373 0.00000 0.00000 51 2S 0.00000 -0.08041 -0.01785 0.00000 0.00000 52 2PX 0.00000 -0.17611 -0.05327 0.00000 0.00000 53 2PY 0.00000 -0.22117 -0.03721 0.00000 0.00000 54 2PZ -0.07353 0.00000 0.00000 0.27986 0.26570 55 3S 0.00000 0.71811 0.15898 0.00000 0.00000 56 3PX 0.00000 -0.03869 0.09944 0.00000 0.00000 57 3PY 0.00000 -0.00086 -0.08857 0.00000 0.00000 58 3PZ -0.14879 0.00000 0.00000 -0.06923 -0.06574 59 4XX 0.00000 -0.02960 0.04737 0.00000 0.00000 60 4YY 0.00000 0.00848 -0.05211 0.00000 0.00000 61 4ZZ 0.00000 -0.06044 -0.01340 0.00000 0.00000 62 4XY 0.00000 0.04133 0.02169 0.00000 0.00000 63 4XZ -0.01929 0.00000 0.00000 -0.02324 -0.08653 64 4YZ -0.02356 0.00000 0.00000 -0.09405 -0.03651 31 32 33 34 35 (A')--V (A')--V (A')--V (A")--V (A")--V EIGENVALUES -- 0.72653 0.75421 0.75423 0.89769 0.89771 1 1 S 1S -0.02227 0.00000 0.00000 0.00000 0.00000 2 2S 0.00399 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.02697 -0.13743 0.00000 0.00000 4 2PY -0.00001 -0.13743 -0.02695 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.51678 0.00000 -0.00003 0.00000 0.00000 7 3PX -0.00003 -0.15743 0.80227 0.00000 0.00000 8 3PY 0.00006 0.80226 0.15736 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 10 4S -0.29155 -0.00001 -0.00012 0.00000 0.00000 11 4PX -0.00003 -0.01759 0.08956 0.00000 0.00000 12 4PY 0.00002 0.08967 0.01758 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00002 0.00002 14 5XX -0.46190 -0.26425 0.32591 0.00000 0.00000 15 5YY -0.46193 0.26425 -0.32599 0.00000 0.00000 16 5ZZ 0.64301 0.00002 0.00006 0.00000 0.00000 17 5XY 0.00001 -0.37632 -0.30513 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.26987 0.28142 19 5YZ 0.00000 0.00000 0.00000 -0.28147 0.26986 20 2 O 1S -0.02305 0.03734 -0.00631 0.00000 0.00000 21 2S 0.36794 -0.43471 0.07342 0.00000 0.00000 22 2PX -0.05707 0.15456 0.26473 0.00000 0.00000 23 2PY 0.15097 -0.26459 0.15454 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.63385 0.27048 25 3S -0.27120 0.17173 -0.02890 0.00000 0.00000 26 3PX 0.21360 -0.39786 -0.20265 0.00000 0.00000 27 3PY -0.56539 0.91915 -0.25727 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.84415 -0.36022 29 4XX 0.08204 -0.15200 -0.00061 0.00000 0.00000 30 4YY 0.12042 -0.10973 0.04479 0.00000 0.00000 31 4ZZ 0.14965 -0.12002 0.02027 0.00000 0.00000 32 4XY -0.01952 -0.01148 0.03637 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.02841 0.02659 34 4YZ 0.00000 0.00000 0.00000 0.09103 -0.03338 35 3 O 1S -0.02306 -0.01321 0.03549 0.00000 0.00000 36 2S 0.36803 0.15371 -0.41322 0.00000 0.00000 37 2PX 0.15929 0.15194 -0.26611 0.00000 0.00000 38 2PY -0.02614 0.26630 0.15195 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.55116 0.41371 40 3S -0.27128 -0.06064 0.16336 0.00000 0.00000 41 3PX -0.59649 -0.39233 0.92232 0.00000 0.00000 42 3PY 0.09785 -0.20589 -0.25181 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.73404 -0.55097 44 4XX 0.12549 0.05048 -0.09985 0.00000 0.00000 45 4YY 0.07702 0.04205 -0.14894 0.00000 0.00000 46 4ZZ 0.14968 0.04244 -0.11410 0.00000 0.00000 47 4XY -0.00944 0.04311 0.00708 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.08307 -0.05947 49 4YZ 0.00000 0.00000 0.00000 0.00497 0.02128 50 4 O 1S -0.02306 -0.02413 -0.02919 0.00000 0.00000 51 2S 0.36798 0.28092 0.33977 0.00000 0.00000 52 2PX -0.10227 -0.30655 0.00149 0.00000 0.00000 53 2PY -0.12484 -0.00136 -0.30646 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.08268 -0.68418 55 3S -0.27122 -0.11096 -0.13422 0.00000 0.00000 56 3PX 0.38294 0.57927 0.35519 0.00000 0.00000 57 3PY 0.46763 0.36132 0.71987 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.11013 0.91117 59 4XX 0.09619 0.11705 0.08126 0.00000 0.00000 60 4YY 0.10629 0.05211 0.12331 0.00000 0.00000 61 4ZZ 0.14966 0.07756 0.09381 0.00000 0.00000 62 4XY 0.02894 -0.00953 -0.02552 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.01879 -0.06377 64 4YZ 0.00000 0.00000 0.00000 0.00067 -0.08058 36 37 38 39 40 (A')--V (A')--V (A')--V (A')--V (A")--V EIGENVALUES -- 0.92491 0.94042 0.94048 0.98732 1.03034 1 1 S 1S 0.00105 0.00000 0.00000 0.00000 0.00000 2 2S 0.13627 -0.00012 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.01916 -0.08303 -0.00004 0.00000 4 2PY -0.00007 -0.08304 -0.01916 0.00006 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00958 6 3S 0.37561 -0.00031 0.00001 0.00001 0.00000 7 3PX -0.00001 -0.11201 0.48541 0.00016 0.00000 8 3PY 0.00034 0.48547 0.11202 -0.00034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01385 10 4S 0.35174 -0.00028 0.00026 0.00004 0.00000 11 4PX 0.00013 0.06281 -0.27228 -0.00020 0.00000 12 4PY -0.00039 -0.27236 -0.06291 -0.00010 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.85716 14 5XX -0.15791 -0.31329 0.36151 0.00033 0.00000 15 5YY -0.15752 0.31355 -0.36134 -0.00032 0.00000 16 5ZZ 0.67852 -0.00058 -0.00014 -0.00001 0.00000 17 5XY -0.00038 -0.41740 -0.36188 0.00019 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 20 2 O 1S 0.00725 0.03248 -0.00438 -0.00004 0.00000 21 2S 0.22398 0.29300 -0.03967 -0.00022 0.00000 22 2PX 0.17501 -0.08294 -0.51660 0.50665 0.00000 23 2PY -0.46374 0.00867 -0.20042 0.19128 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.53919 25 3S -0.47467 -0.77010 0.10405 0.00076 0.00000 26 3PX -0.22767 -0.08279 0.78817 -0.65040 0.00000 27 3PY 0.60331 0.52999 0.22185 -0.24603 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.85206 29 4XX -0.01383 0.07841 -0.07349 0.03791 0.00000 30 4YY 0.06749 0.17548 0.03922 -0.03817 0.00000 31 4ZZ 0.12319 0.03357 -0.00456 -0.00004 0.00000 32 4XY -0.04134 -0.02998 0.08658 -0.04982 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.01956 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.05179 35 3 O 1S 0.00723 -0.01245 0.03034 0.00002 0.00000 36 2S 0.22386 -0.11248 0.27388 0.00012 0.00000 37 2PX -0.48925 -0.09733 -0.00016 -0.08753 0.00000 38 2PY 0.07974 -0.50840 -0.21483 -0.53437 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.53917 40 3S -0.47446 0.29551 -0.71978 -0.00035 0.00000 41 3PX 0.63605 -0.07585 0.53475 0.11270 0.00000 42 3PY -0.10359 0.78439 0.22865 0.68617 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.85205 44 4XX 0.07808 -0.04026 0.17748 0.01847 0.00000 45 4YY -0.02452 -0.05707 0.05974 -0.01834 0.00000 46 4ZZ 0.12322 -0.01300 0.03147 0.00001 0.00000 47 4XY -0.01991 0.10315 0.02072 0.06293 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.05464 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00897 50 4 O 1S 0.00721 -0.02006 -0.02593 0.00002 0.00000 51 2S 0.22375 -0.18101 -0.23416 0.00014 0.00000 52 2PX 0.31435 0.35617 -0.24564 -0.41932 0.00000 53 2PY 0.38335 -0.26269 0.23926 0.34338 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.53918 55 3S -0.47407 0.47572 0.61517 -0.00052 0.00000 56 3PX -0.40855 -0.29774 0.65501 0.53843 0.00000 57 3PY -0.49812 0.66365 0.00604 -0.44115 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.85205 59 4XX 0.01607 0.00131 -0.14946 -0.05642 0.00000 60 4YY 0.03735 -0.15806 -0.05329 0.05658 0.00000 61 4ZZ 0.12319 -0.02086 -0.02688 0.00005 0.00000 62 4XY 0.06126 -0.02046 -0.06165 -0.01315 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.03506 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.04284 41 42 43 44 45 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 1.10278 1.10286 1.23487 1.38123 1.38125 1 1 S 1S 0.00000 0.00000 0.01242 0.00000 0.00000 2 2S -0.00001 0.00000 -0.01548 0.00001 0.00000 3 2PX -0.04273 -0.08324 -0.00001 -0.01602 -0.01203 4 2PY 0.08323 -0.04273 0.00001 -0.01202 0.01604 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00002 0.33276 -0.00003 -0.00011 7 3PX 0.09140 0.17813 0.00021 0.34226 0.25679 8 3PY -0.17803 0.09146 -0.00010 0.25671 -0.34233 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00014 0.00008 2.98911 -0.00080 -0.00058 11 4PX 0.34381 0.66985 0.00071 1.64769 1.23622 12 4PY -0.66968 0.34393 -0.00023 1.23587 -1.64800 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.45317 0.31605 0.31091 0.03252 0.06933 15 5YY -0.45310 -0.31603 0.31099 -0.03269 -0.06936 16 5ZZ -0.00006 -0.00003 -0.57092 0.00018 0.00006 17 5XY 0.36488 -0.52332 -0.00004 -0.08002 0.03766 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 O 1S -0.04610 0.00525 0.07272 0.01865 -0.06438 21 2S 0.00088 -0.00003 0.91985 0.37547 -1.29467 22 2PX 0.27680 0.25833 -0.00290 0.26706 0.00915 23 2PY -0.63458 0.18162 0.00802 0.04547 0.19423 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.75905 -0.08650 -2.65687 -0.98146 3.38499 26 3PX -0.18985 -0.37185 -0.26565 -0.79551 0.09109 27 3PY 0.36927 -0.19052 0.70258 -0.03988 -0.86423 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00537 -0.07281 0.22293 0.17805 -0.27193 30 4YY -0.06261 0.07936 0.36960 0.04312 -0.49080 31 4ZZ -0.11450 0.01304 0.25399 0.06074 -0.20960 32 4XY 0.05348 0.08855 -0.07468 -0.14437 0.04949 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 O 1S 0.02759 0.03731 0.07278 0.04639 0.04836 36 2S -0.00049 -0.00064 0.92060 0.93286 0.97234 37 2PX 0.36834 0.58174 0.00827 -0.09470 -0.16327 38 2PY -0.31113 0.09011 -0.00130 0.21790 -0.16739 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.45444 -0.61455 -2.65899 -2.43892 -2.54244 41 3PX -0.18927 -0.36946 0.74176 0.50560 0.71147 42 3PY 0.37133 -0.19131 -0.12175 -0.66017 0.43717 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.02109 0.08683 0.38921 0.31699 0.39685 45 4YY 0.01320 -0.04047 0.20386 0.23275 0.17604 46 4ZZ 0.06855 0.09268 0.25418 0.15093 0.15744 47 4XY -0.10787 0.05379 -0.03611 -0.14302 0.07857 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.01851 -0.04255 0.07272 -0.06509 0.01598 51 2S -0.00027 0.00073 0.91991 -1.30899 0.32166 52 2PX 0.04252 0.49928 -0.00535 -0.06319 0.23609 53 2PY -0.39365 0.41590 -0.00666 -0.18153 -0.13603 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.30500 0.70084 -2.65707 3.42233 -0.84096 56 3PX -0.19155 -0.37013 -0.47602 0.39260 -0.72553 57 3PY 0.37087 -0.18877 -0.58102 0.77715 0.32422 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.09046 -0.05860 0.27699 -0.32991 0.22639 60 4YY 0.11349 0.00574 0.31555 -0.44134 -0.03698 61 4ZZ 0.04600 -0.10570 0.25403 -0.21184 0.05209 62 4XY 0.00284 -0.06851 0.11070 -0.11853 0.06295 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A')--V (A")--V (A")--V (A")--V (A')--V EIGENVALUES -- 1.69657 1.71074 1.71074 1.72542 1.73863 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 3 2PX -0.00001 0.00000 0.00000 0.00000 -0.00125 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00782 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00111 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00678 9 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 -0.00008 11 4PX -0.00015 0.00000 0.00000 0.00000 0.01504 12 4PY -0.00004 0.00000 0.00000 0.00000 -0.09355 13 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 14 5XX 0.00002 0.00000 0.00000 0.00000 0.02510 15 5YY -0.00002 0.00000 0.00000 0.00000 -0.02508 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00008 17 5XY 0.00000 0.00000 0.00000 0.00000 0.03839 18 5XZ 0.00000 0.05037 0.00051 0.00004 0.00000 19 5YZ 0.00000 -0.00052 0.05038 0.00002 0.00000 20 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.01028 21 2S 0.00004 0.00000 0.00000 0.00000 0.07574 22 2PX -0.10274 0.00000 0.00000 0.00000 0.01224 23 2PY -0.03882 0.00000 0.00000 0.00000 -0.06867 24 2PZ 0.00000 -0.01563 0.04017 0.00000 0.00000 25 3S -0.00003 0.00000 0.00000 0.00000 0.00439 26 3PX 0.12111 0.00000 0.00000 0.00000 -0.00902 27 3PY 0.04576 0.00000 0.00000 0.00000 0.08020 28 3PZ 0.00000 0.02050 -0.05266 0.00000 0.00000 29 4XX 0.33120 0.00000 0.00000 0.00000 -0.60584 30 4YY -0.33117 0.00000 0.00000 0.00000 -0.11498 31 4ZZ -0.00004 0.00000 0.00000 0.00000 0.67644 32 4XY -0.43405 0.00000 0.00000 0.00000 -0.26832 33 4XZ 0.00000 0.70555 0.16773 -0.53985 0.00000 34 4YZ 0.00000 0.15697 0.34460 -0.20385 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00331 36 2S -0.00010 0.00000 0.00000 0.00000 -0.02448 37 2PX 0.01780 0.00000 0.00000 0.00000 0.01206 38 2PY 0.10834 0.00000 0.00000 0.00000 -0.06332 39 2PZ 0.00000 0.04261 -0.00654 0.00004 0.00000 40 3S 0.00023 0.00000 0.00000 0.00000 -0.00132 41 3PX -0.02100 0.00000 0.00000 0.00000 -0.00976 42 3PY -0.12766 0.00000 0.00000 0.00000 0.09686 43 3PZ 0.00000 -0.05587 0.00858 -0.00005 0.00000 44 4XX 0.16001 0.00000 0.00000 0.00000 -0.00536 45 4YY -0.16050 0.00000 0.00000 0.00000 0.23778 46 4ZZ 0.00044 0.00000 0.00000 0.00000 -0.21814 47 4XY 0.54807 0.00000 0.00000 0.00000 -0.02282 48 4XZ 0.00000 0.29416 0.08052 0.09377 0.00000 49 4YZ 0.00000 0.06928 0.75519 0.57042 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00696 51 2S 0.00007 0.00000 0.00000 0.00000 -0.05140 52 2PX 0.08496 0.00000 0.00000 0.00000 0.00749 53 2PY -0.06954 0.00000 0.00000 0.00000 -0.06622 54 2PZ 0.00000 -0.02697 -0.03364 -0.00004 0.00000 55 3S -0.00019 0.00000 0.00000 0.00000 -0.00280 56 3PX -0.10012 0.00000 0.00000 0.00000 -0.02376 57 3PY 0.08192 0.00000 0.00000 0.00000 0.08803 58 3PZ 0.00000 0.03535 0.04410 0.00005 0.00000 59 4XX -0.49088 0.00000 0.00000 0.00000 0.24466 60 4YY 0.49134 0.00000 0.00000 0.00000 0.24323 61 4ZZ -0.00040 0.00000 0.00000 0.00000 -0.45786 62 4XY -0.11441 0.00000 0.00000 0.00000 -0.26912 63 4XZ 0.00000 0.57480 -0.23210 0.44732 0.00000 64 4YZ 0.00000 -0.24232 0.47469 -0.36594 0.00000 51 52 53 54 55 (A')--V (A')--V (A")--V (A")--V (A")--V EIGENVALUES -- 1.73867 1.77343 1.90082 2.02927 2.02932 1 1 S 1S 0.00000 0.00162 0.00000 0.00000 0.00000 2 2S 0.00001 -0.02649 0.00000 0.00000 0.00000 3 2PX 0.00782 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00126 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.10767 0.00001 0.00002 6 3S 0.00004 0.00969 0.00000 0.00000 0.00000 7 3PX 0.00684 0.00002 0.00000 0.00000 0.00000 8 3PY 0.00107 -0.00002 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.45531 -0.00004 -0.00010 10 4S 0.00024 -0.25499 0.00000 0.00000 0.00000 11 4PX -0.09318 -0.00004 0.00000 0.00000 0.00000 12 4PY -0.01494 0.00013 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.16937 0.00000 -0.00003 14 5XX -0.03325 0.05544 0.00000 0.00000 0.00000 15 5YY 0.03321 0.05545 0.00000 0.00000 0.00000 16 5ZZ 0.00011 -0.25192 0.00000 0.00000 0.00000 17 5XY 0.02898 -0.00002 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00001 0.55933 -0.28559 19 5YZ 0.00000 0.00000 0.00009 0.28556 0.55936 20 2 O 1S 0.00210 0.00813 0.00000 0.00000 0.00000 21 2S -0.01542 -0.16629 0.00000 0.00000 0.00000 22 2PX -0.06330 -0.02745 0.00000 0.00000 0.00000 23 2PY -0.00895 0.07259 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.10166 0.00704 0.06324 25 3S -0.00101 0.23216 0.00000 0.00000 0.00000 26 3PX 0.09622 0.04498 0.00000 0.00000 0.00000 27 3PY 0.01930 -0.11894 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.22677 -0.02322 -0.20846 29 4XX 0.16490 -0.42620 0.00000 0.00000 0.00000 30 4YY -0.01714 -0.06783 0.00000 0.00000 0.00000 31 4ZZ -0.13867 0.49904 0.00000 0.00000 0.00000 32 4XY 0.00164 -0.18235 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.21690 -0.29276 -0.25907 34 4YZ 0.00000 0.00000 0.57422 -0.01348 0.77382 35 3 O 1S -0.00994 0.00813 0.00000 0.00000 0.00000 36 2S 0.07371 -0.16627 0.00000 0.00000 0.00000 37 2PX -0.06892 0.07652 0.00000 0.00000 0.00000 38 2PY -0.00922 -0.01252 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.10164 0.05126 -0.03775 40 3S 0.00334 0.23219 0.00000 0.00000 0.00000 41 3PX 0.08015 -0.12539 0.00000 0.00000 0.00000 42 3PY 0.01868 0.02051 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.22673 -0.16894 0.12442 44 4XX -0.04521 -0.02075 0.00000 0.00000 0.00000 45 4YY -0.65222 -0.47399 0.00000 0.00000 0.00000 46 4ZZ 0.65470 0.49977 0.00000 0.00000 0.00000 47 4XY -0.14198 -0.08825 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.60551 0.62519 -0.51675 49 4YZ 0.00000 0.00000 -0.09942 -0.27101 -0.14403 50 4 O 1S 0.00785 0.00813 0.00000 0.00000 0.00000 51 2S -0.05797 -0.16636 0.00000 0.00000 0.00000 52 2PX -0.06598 -0.04920 0.00000 0.00000 0.00000 53 2PY -0.01368 -0.05999 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.10164 -0.05832 -0.02554 55 3S -0.00303 0.23235 0.00000 0.00000 0.00000 56 3PX 0.08876 0.08065 0.00000 0.00000 0.00000 57 3PY 0.00462 0.09833 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.22671 0.19220 0.08418 59 4XX 0.36600 -0.29426 0.00000 0.00000 0.00000 60 4YY 0.18453 -0.19998 0.00000 0.00000 0.00000 61 4ZZ -0.51671 0.49924 0.00000 0.00000 0.00000 62 4XY -0.28284 0.27043 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.38863 0.38925 0.40727 64 4YZ 0.00000 0.00000 -0.47477 0.65291 0.09203 56 57 58 59 60 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 2.23642 2.23648 2.56696 2.75315 2.75321 1 1 S 1S 0.00000 0.00000 0.06104 -0.00001 0.00000 2 2S 0.00001 -0.00001 -0.04270 0.00003 0.00001 3 2PX -0.08023 -0.03737 -0.00001 -0.13565 -0.22291 4 2PY -0.03737 0.08023 0.00002 0.22292 -0.13564 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.00002 1.83151 -0.00017 -0.00006 7 3PX 0.46691 0.21750 0.00006 1.01106 1.66146 8 3PY 0.21746 -0.46692 -0.00015 -1.66151 1.01103 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00003 -0.00001 1.24416 -0.00002 -0.00003 11 4PX 0.71240 0.33185 -0.00005 0.20940 0.34405 12 4PY 0.33178 -0.71240 -0.00002 -0.34416 0.20940 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.31647 -0.41871 0.40811 0.67797 0.40333 15 5YY 0.31653 0.41867 0.40815 -0.67786 -0.40330 16 5ZZ 0.00001 -0.00003 -0.60104 0.00009 0.00002 17 5XY 0.48339 -0.36552 -0.00009 0.46560 -0.78292 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 O 1S -0.00014 0.00189 0.03986 -0.04342 0.00815 21 2S 0.03666 -0.48893 0.52406 -0.64983 0.12200 22 2PX 0.11647 -0.04220 0.01565 0.01050 0.00826 23 2PY 0.03249 0.13726 -0.04140 -0.02221 0.00804 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.07980 1.06491 -1.54473 1.97832 -0.37137 26 3PX -0.48066 0.07519 -0.32068 0.45377 -0.16853 27 3PY -0.15643 -0.30619 0.84910 -1.24718 0.20266 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.50426 -0.03794 0.30117 -0.39026 0.11221 30 4YY 0.50587 0.01607 -0.55676 0.87740 -0.20370 31 4ZZ 0.00624 -0.08308 0.46137 -0.57154 0.10729 32 4XY 0.66010 0.06053 0.43634 -0.66125 0.07305 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 O 1S -0.00156 -0.00105 0.03987 0.02877 0.03352 36 2S 0.40510 0.27610 0.52401 0.43050 0.50173 37 2PX -0.10618 -0.09599 -0.04366 0.01471 0.01983 38 2PY 0.08637 -0.08534 0.00718 -0.01069 0.00383 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.88241 -0.60164 -1.54482 -1.31076 -1.52747 41 3PX 0.20978 0.24216 0.89571 0.87841 1.00197 42 3PY -0.32347 0.38419 -0.14694 -0.07674 -0.22214 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.15803 -0.18802 -0.66956 -0.68359 -0.82513 45 4YY -0.13987 0.20050 0.41403 0.36088 0.44892 46 4ZZ 0.06892 0.04696 0.46142 0.37868 0.44131 47 4XY 0.46708 -0.69456 0.21089 0.25689 0.20205 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00170 -0.00081 0.03986 0.01465 -0.04166 51 2S -0.44166 0.21263 0.52406 0.21924 -0.62378 52 2PX -0.04147 0.12363 0.02803 0.00260 0.01764 53 2PY -0.13338 -0.02070 0.03425 -0.01282 0.01597 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.96205 -0.46329 -1.54481 -0.66749 1.89891 56 3PX 0.00911 -0.43918 -0.57499 -0.34757 0.78456 57 3PY 0.35795 0.18366 -0.70231 -0.29411 1.00404 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.33269 -0.67207 -0.01495 0.02828 0.09085 60 4YY 0.31286 0.68167 -0.24062 -0.19263 0.37687 61 4ZZ -0.07507 0.03614 0.46138 0.19282 -0.54859 62 4XY -0.09038 -0.15001 -0.64716 -0.31377 0.93249 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 3.48345 3.74532 3.74540 3.88666 1 1 S 1S -0.02719 0.00004 -0.00002 0.15514 2 2S 0.06898 -0.00019 0.00010 -0.80614 3 2PX 0.00000 0.00277 -0.00012 -0.00001 4 2PY 0.00001 0.00013 0.00277 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S -1.30063 0.00149 -0.00085 6.03075 7 3PX 0.00002 -0.28100 0.01258 0.00010 8 3PY -0.00006 -0.01265 -0.28106 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S -1.47470 0.00002 0.00019 -1.03593 11 4PX -0.00005 -1.43899 0.06475 0.00036 12 4PY -0.00003 -0.06452 -1.43924 -0.00019 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.54819 0.13209 -0.07785 -3.06600 15 5YY 0.54817 -0.13350 0.07865 -3.06600 16 5ZZ 0.51574 -0.00065 0.00033 -2.59349 17 5XY -0.00006 -0.09032 -0.15332 0.00005 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 O 1S -0.27215 0.13343 -0.40776 -0.07789 21 2S 0.10631 0.04534 -0.13867 -0.15038 22 2PX -0.03044 -0.04823 -0.08725 0.03165 23 2PY 0.08055 -0.08213 0.16233 -0.08378 24 2PZ 0.00000 0.00000 0.00000 0.00000 25 3S 2.34585 -1.32462 4.04824 0.94468 26 3PX 0.11710 0.29949 0.34524 0.14851 27 3PY -0.30991 0.33413 -0.54529 -0.39343 28 3PZ 0.00000 0.00000 0.00000 0.00000 29 4XX -0.95444 0.51478 -1.33870 -0.25468 30 4YY -0.88358 0.34499 -1.28865 0.08321 31 4ZZ -0.86827 0.47041 -1.43772 -0.31333 32 4XY -0.03608 -0.07501 -0.07824 -0.17183 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 35 3 O 1S -0.27219 -0.41984 0.08836 -0.07769 36 2S 0.10641 -0.14271 0.03004 -0.15024 37 2PX 0.08497 0.18297 -0.05137 -0.08847 38 2PY -0.01395 -0.04628 -0.06892 0.01450 39 2PZ 0.00000 0.00000 0.00000 0.00000 40 3S 2.34598 4.16788 -0.87727 0.94262 41 3PX -0.32686 -0.62829 0.20151 -0.41459 42 3PY 0.05368 0.19046 0.38248 0.06806 43 3PZ 0.00000 0.00000 0.00000 0.00000 44 4XX -0.87440 -1.29767 0.23709 0.12814 45 4YY -0.96390 -1.40735 0.33222 -0.29840 46 4ZZ -0.86835 -1.48029 0.31149 -0.31262 47 4XY -0.01749 -0.04899 -0.11304 -0.08303 48 4XZ 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 50 4 O 1S -0.27213 0.28644 0.31944 -0.07782 51 2S 0.10637 0.09736 0.10864 -0.15031 52 2PX -0.05453 0.03639 0.13094 0.05677 53 2PY -0.06660 0.13609 0.07770 0.06931 54 2PZ 0.00000 0.00000 0.00000 0.00000 55 3S 2.34555 -2.84357 -3.17139 0.94396 56 3PX 0.20980 -0.03995 -0.53022 0.26621 57 3PY 0.25627 -0.54116 -0.20594 0.32534 58 3PZ 0.00000 0.00000 0.00000 0.00000 59 4XX -0.92832 1.01211 0.96672 -0.12999 60 4YY -0.90959 0.83350 1.09145 -0.04108 61 4ZZ -0.86817 1.00996 1.12630 -0.31308 62 4XY 0.05346 -0.03183 -0.07323 0.25481 63 4XZ 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 S 1S 2.15292 2 2S -0.59479 2.32192 3 2PX 0.00000 0.00000 2.06020 4 2PY 0.00000 0.00000 0.00000 2.06020 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05847 6 3S 0.03098 -0.38046 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.17969 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.17969 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.18672 10 4S 0.02322 -0.07647 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00944 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00943 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.07702 14 5XX 0.02342 -0.02162 -0.01561 0.00827 0.00000 15 5YY 0.02342 -0.02162 0.01560 -0.00827 0.00000 16 5ZZ 0.02095 -0.00892 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00956 0.01802 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 O 1S -0.00014 0.00324 -0.00603 0.01597 0.00000 21 2S 0.00038 -0.00657 0.01432 -0.03792 0.00000 22 2PX 0.01090 -0.04816 -0.03037 -0.07427 0.00000 23 2PY -0.02885 0.12750 -0.07427 0.13823 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10150 25 3S -0.01421 0.05855 -0.00523 0.01386 0.00000 26 3PX 0.00512 -0.02122 -0.02261 -0.03853 0.00000 27 3PY -0.01355 0.05617 -0.03853 0.06486 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05719 29 4XX 0.00021 -0.00040 -0.00417 -0.00128 0.00000 30 4YY 0.00321 -0.01540 0.00773 -0.00815 0.00000 31 4ZZ 0.00000 0.00088 -0.00079 0.00210 0.00000 32 4XY -0.00152 0.00763 0.00343 0.00708 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00394 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.01043 35 3 O 1S -0.00014 0.00324 0.01685 -0.00276 0.00000 36 2S 0.00039 -0.00657 -0.04001 0.00656 0.00000 37 2PX -0.03044 0.13450 0.16040 -0.03589 0.00000 38 2PY 0.00499 -0.02207 -0.03590 -0.05253 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10150 40 3S -0.01421 0.05855 0.01463 -0.00239 0.00000 41 3PX -0.01429 0.05925 0.07635 -0.01862 0.00000 42 3PY 0.00235 -0.00973 -0.01862 -0.03411 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05719 44 4XX 0.00360 -0.01738 -0.01127 0.00398 0.00000 45 4YY -0.00018 0.00158 0.00132 -0.00235 0.00000 46 4ZZ 0.00000 0.00087 0.00221 -0.00036 0.00000 47 4XY -0.00074 0.00369 0.00375 0.00669 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.01100 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00180 50 4 O 1S -0.00014 0.00324 -0.01082 -0.01321 0.00000 51 2S 0.00039 -0.00657 0.02568 0.03137 0.00000 52 2PX 0.01954 -0.08634 0.03176 0.11013 0.00000 53 2PY 0.02387 -0.10546 0.11014 0.07611 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10150 55 3S -0.01421 0.05855 -0.00939 -0.01147 0.00000 56 3PX 0.00917 -0.03804 0.00962 0.05714 0.00000 57 3PY 0.01121 -0.04646 0.05714 0.03262 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05719 59 4XX 0.00132 -0.00592 -0.00269 0.00691 0.00000 60 4YY 0.00211 -0.00988 0.00908 0.00089 0.00000 61 4ZZ 0.00000 0.00088 -0.00142 -0.00174 0.00000 62 4XY 0.00226 -0.01132 0.00392 0.00716 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00706 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00862 6 7 8 9 10 6 3S 1.26197 7 3PX -0.00001 0.62898 8 3PY 0.00000 0.00000 0.62898 9 3PZ 0.00000 0.00000 0.00000 0.63972 10 4S 0.15805 -0.00001 0.00001 0.00000 0.03753 11 4PX 0.00001 0.01441 0.00001 0.00000 0.00000 12 4PY 0.00000 0.00001 0.01439 0.00000 0.00001 13 4PZ 0.00000 0.00000 0.00000 0.16592 0.00000 14 5XX -0.02453 0.04473 -0.02371 0.00000 -0.00617 15 5YY -0.02452 -0.04472 0.02371 0.00000 -0.00617 16 5ZZ -0.05218 0.00000 0.00000 0.00000 0.00163 17 5XY 0.00000 -0.02739 -0.05164 0.00000 0.00001 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 O 1S 0.02169 0.00853 -0.02258 0.00000 0.02426 21 2S -0.04692 -0.02282 0.06042 0.00000 -0.06184 22 2PX 0.11753 0.07965 0.19600 0.00000 0.01781 23 2PY -0.31115 0.19599 -0.36527 0.00000 -0.04715 24 2PZ 0.00000 0.00000 0.00000 0.26770 0.00000 25 3S -0.22838 0.04630 -0.12259 0.00000 -0.09300 26 3PX 0.04620 0.05519 0.08902 0.00000 0.00742 27 3PY -0.12231 0.08901 -0.14688 0.00000 -0.01963 28 3PZ 0.00000 0.00000 0.00000 0.14953 0.00000 29 4XX 0.00269 0.00729 0.00614 0.00000 0.00095 30 4YY 0.03653 -0.01890 0.02459 0.00000 0.00419 31 4ZZ -0.00028 0.00073 -0.00194 0.00000 0.00051 32 4XY -0.01722 -0.00626 -0.01678 0.00000 -0.00165 33 4XZ 0.00000 0.00000 0.00000 0.00923 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.02444 0.00000 35 3 O 1S 0.02169 -0.02381 0.00391 0.00000 0.02426 36 2S -0.04691 0.06374 -0.01046 0.00000 -0.06185 37 2PX -0.32822 -0.42377 0.09470 0.00000 -0.04974 38 2PY 0.05386 0.09473 0.13813 0.00000 0.00819 39 2PZ 0.00000 0.00000 0.00000 0.26770 0.00000 40 3S -0.22841 -0.12934 0.02120 0.00000 -0.09301 41 3PX -0.12901 -0.17344 0.04301 0.00000 -0.02070 42 3PY 0.02118 0.04302 0.08176 0.00000 0.00342 43 3PZ 0.00000 0.00000 0.00000 0.14953 0.00000 44 4XX 0.04098 0.03203 -0.00966 0.00000 0.00461 45 4YY -0.00176 0.00039 0.00434 0.00000 0.00053 46 4ZZ -0.00028 -0.00204 0.00034 0.00000 0.00052 47 4XY -0.00832 -0.00884 -0.01363 0.00000 -0.00080 48 4XZ 0.00000 0.00000 0.00000 -0.02578 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00423 0.00000 50 4 O 1S 0.02169 0.01529 0.01868 0.00000 0.02425 51 2S -0.04691 -0.04091 -0.04998 0.00000 -0.06183 52 2PX 0.21071 -0.08431 -0.29064 0.00000 0.03194 53 2PY 0.25737 -0.29066 -0.20132 0.00000 0.03902 54 2PZ 0.00000 0.00000 0.00000 0.26771 0.00000 55 3S -0.22839 0.08303 0.10140 0.00000 -0.09298 56 3PX 0.08282 -0.01928 -0.13200 0.00000 0.01329 57 3PY 0.10116 -0.13200 -0.07242 0.00000 0.01624 58 3PZ 0.00000 0.00000 0.00000 0.14954 0.00000 59 4XX 0.01516 0.00212 -0.01846 0.00000 0.00214 60 4YY 0.02406 -0.02293 -0.00696 0.00000 0.00300 61 4ZZ -0.00028 0.00131 0.00160 0.00000 0.00051 62 4XY 0.02553 -0.01027 -0.01744 0.00000 0.00244 63 4XZ 0.00000 0.00000 0.00000 0.01655 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.02022 0.00000 11 12 13 14 15 11 4PX 0.06989 12 4PY 0.00000 0.06987 13 4PZ 0.00000 0.00000 0.04344 14 5XX -0.04835 0.02563 0.00000 0.05117 15 5YY 0.04835 -0.02564 0.00000 -0.04771 0.05117 16 5ZZ 0.00000 0.00000 0.00000 -0.00013 -0.00014 17 5XY 0.02961 0.05583 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 O 1S -0.00408 0.01082 0.00000 0.00889 -0.02098 21 2S 0.01053 -0.02788 0.00000 -0.01906 0.04456 22 2PX 0.16035 0.03554 0.00000 -0.10337 0.09801 23 2PY 0.03554 0.07969 0.00000 0.04311 -0.02893 24 2PZ 0.00000 0.00000 0.06976 0.00000 0.00000 25 3S 0.02476 -0.06558 0.00000 -0.02461 0.06020 26 3PX 0.10278 0.02268 0.00000 -0.06355 0.06135 27 3PY 0.02268 0.05131 0.00000 0.01892 -0.01310 28 3PZ 0.00000 0.00000 0.03897 0.00000 0.00000 29 4XX 0.00447 0.00643 0.00000 -0.00048 0.00013 30 4YY -0.00688 -0.00001 0.00000 0.00158 -0.00267 31 4ZZ -0.00094 0.00250 0.00000 0.00169 -0.00191 32 4XY -0.00826 -0.00203 0.00000 0.00549 -0.00512 33 4XZ 0.00000 0.00000 0.00241 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00639 0.00000 0.00000 35 3 O 1S 0.01142 -0.00187 0.00000 -0.02491 0.01282 36 2S -0.02943 0.00482 0.00000 0.05292 -0.02743 37 2PX 0.06907 0.01718 0.00000 -0.07248 0.08744 38 2PY 0.01717 0.17091 0.00000 0.05177 -0.05424 39 2PZ 0.00000 0.00000 0.06976 0.00000 0.00000 40 3S -0.06921 0.01135 0.00000 0.07135 -0.03577 41 3PX 0.04453 0.01096 0.00000 -0.03897 0.04511 42 3PY 0.01096 0.10953 0.00000 0.03223 -0.03324 43 3PZ 0.00000 0.00000 0.03898 0.00000 0.00000 44 4XX 0.00163 -0.00342 0.00000 0.00015 -0.00133 45 4YY 0.00514 0.00231 0.00000 -0.00317 0.00291 46 4ZZ 0.00264 -0.00043 0.00000 -0.00238 0.00216 47 4XY -0.00124 -0.01060 0.00000 -0.00315 0.00333 48 4XZ 0.00000 0.00000 -0.00674 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00111 0.00000 0.00000 50 4 O 1S -0.00733 -0.00895 0.00000 -0.00212 -0.00997 51 2S 0.01889 0.02306 0.00000 0.00437 0.02112 52 2PX 0.13063 -0.05271 0.00000 -0.10983 0.10022 53 2PY -0.05270 0.10940 0.00000 0.05657 -0.06831 54 2PZ 0.00000 0.00000 0.06977 0.00000 0.00000 55 3S 0.04441 0.05424 0.00000 0.00665 0.02894 56 3PX 0.08382 -0.03364 0.00000 -0.06869 0.06475 57 3PY -0.03363 0.07028 0.00000 0.03963 -0.04445 58 3PZ 0.00000 0.00000 0.03898 0.00000 0.00000 59 4XX 0.00506 -0.00891 0.00000 -0.00614 0.00552 60 4YY -0.00940 0.00361 0.00000 0.00590 -0.00671 61 4ZZ -0.00169 -0.00207 0.00000 0.00036 -0.00058 62 4XY 0.00268 -0.00023 0.00000 -0.00234 0.00179 63 4XZ 0.00000 0.00000 0.00432 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00528 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00604 17 5XY 0.00000 0.06593 18 5XZ 0.00000 0.00000 0.03272 19 5YZ 0.00000 0.00000 0.00000 0.03272 20 2 O 1S 0.01006 0.01519 0.00000 0.00000 2.08039 21 2S -0.02305 -0.03236 0.00000 0.00000 -0.19189 22 2PX -0.00338 0.07500 0.00000 0.00000 0.01466 23 2PY 0.00895 0.10365 0.00000 0.00000 -0.03880 24 2PZ 0.00000 0.00000 -0.04723 0.12506 0.00000 25 3S -0.01944 -0.04315 0.00000 0.00000 -0.24926 26 3PX -0.00113 0.05139 0.00000 0.00000 0.00990 27 3PY 0.00299 0.05969 0.00000 0.00000 -0.02622 28 3PZ 0.00000 0.00000 -0.03477 0.09207 0.00000 29 4XX 0.00015 0.00623 0.00000 0.00000 -0.01261 30 4YY -0.00167 -0.00438 0.00000 0.00000 -0.01525 31 4ZZ 0.00024 0.00183 0.00000 0.00000 -0.01354 32 4XY 0.00093 -0.00318 0.00000 0.00000 0.00134 33 4XZ 0.00000 0.00000 -0.00047 0.00342 0.00000 34 4YZ 0.00000 0.00000 0.00342 -0.00823 0.00000 35 3 O 1S 0.01006 0.00734 0.00000 0.00000 0.00092 36 2S -0.02305 -0.01564 0.00000 0.00000 -0.00185 37 2PX 0.00944 0.05544 0.00000 0.00000 -0.00359 38 2PY -0.00155 0.12757 0.00000 0.00000 0.01599 39 2PZ 0.00000 0.00000 0.13191 -0.02163 0.00000 40 3S -0.01944 -0.02085 0.00000 0.00000 -0.01098 41 3PX 0.00315 0.03211 0.00000 0.00000 0.00286 42 3PY -0.00052 0.08325 0.00000 0.00000 0.00953 43 3PZ 0.00000 0.00000 0.09712 -0.01593 0.00000 44 4XX -0.00191 -0.00279 0.00000 0.00000 -0.00055 45 4YY 0.00039 0.00368 0.00000 0.00000 0.00021 46 4ZZ 0.00024 0.00088 0.00000 0.00000 0.00026 47 4XY 0.00045 -0.00731 0.00000 0.00000 -0.00087 48 4XZ 0.00000 0.00000 -0.00925 0.00165 0.00000 49 4YZ 0.00000 0.00000 0.00165 0.00055 0.00000 50 4 O 1S 0.01006 -0.02253 0.00000 0.00000 0.00092 51 2S -0.02305 0.04799 0.00000 0.00000 -0.00185 52 2PX -0.00606 0.04448 0.00000 0.00000 -0.00788 53 2PY -0.00740 0.09865 0.00000 0.00000 0.01437 54 2PZ 0.00000 0.00000 -0.08469 -0.10343 0.00000 55 3S -0.01944 0.06398 0.00000 0.00000 -0.01098 56 3PX -0.00203 0.02133 0.00000 0.00000 -0.00845 57 3PY -0.00247 0.05476 0.00000 0.00000 0.00527 58 3PZ 0.00000 0.00000 -0.06235 -0.07615 0.00000 59 4XX -0.00052 -0.00344 0.00000 0.00000 -0.00096 60 4YY -0.00100 0.00070 0.00000 0.00000 0.00062 61 4ZZ 0.00024 -0.00271 0.00000 0.00000 0.00026 62 4XY -0.00137 0.00329 0.00000 0.00000 -0.00032 63 4XZ 0.00000 0.00000 -0.00333 -0.00507 0.00000 64 4YZ 0.00000 0.00000 -0.00507 -0.00537 0.00000 21 22 23 24 25 21 2S 0.54480 22 2PX -0.03047 0.74916 23 2PY 0.08068 0.08206 0.56290 24 2PZ 0.00000 0.00000 0.00000 0.65843 25 3S 0.60254 -0.08706 0.23040 0.00000 0.77267 26 3PX -0.02173 0.48376 0.08968 0.00000 -0.04294 27 3PY 0.05754 0.08969 0.28018 0.00000 0.11361 28 3PZ 0.00000 0.00000 0.00000 0.46481 0.00000 29 4XX -0.00701 0.02766 0.01098 0.00000 -0.01093 30 4YY -0.00088 -0.01740 -0.03809 0.00000 -0.01606 31 4ZZ -0.00517 -0.00130 0.00346 0.00000 -0.00604 32 4XY -0.00312 -0.04185 0.00050 0.00000 0.00262 33 4XZ 0.00000 0.00000 0.00000 0.01762 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.04664 0.00000 35 3 O 1S -0.00185 0.01638 -0.00036 0.00000 -0.01098 36 2S 0.00473 -0.02704 0.00577 0.00000 0.02588 37 2PX 0.01099 0.09942 -0.08323 0.00000 -0.00964 38 2PY -0.02538 -0.13365 0.05580 0.00000 -0.13847 39 2PZ 0.00000 0.00000 0.00000 -0.16076 0.00000 40 3S 0.02588 -0.13387 -0.03676 0.00000 0.03630 41 3PX -0.00489 0.07126 -0.03459 0.00000 -0.01490 42 3PY -0.01289 -0.10835 0.03202 0.00000 -0.08315 43 3PZ 0.00000 0.00000 0.00000 -0.13830 0.00000 44 4XX 0.00099 0.01041 0.00441 0.00000 0.00349 45 4YY -0.00015 0.00803 0.00128 0.00000 -0.00143 46 4ZZ -0.00020 0.00554 -0.00014 0.00000 0.00003 47 4XY 0.00114 0.00589 0.00023 0.00000 0.00986 48 4XZ 0.00000 0.00000 0.00000 0.00882 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00148 0.00000 50 4 O 1S -0.00185 -0.01205 -0.01111 0.00000 -0.01097 51 2S 0.00473 0.01648 0.02221 0.00000 0.02588 52 2PX 0.00853 -0.02722 0.01010 0.00000 0.09877 53 2PY -0.02631 0.06052 0.18244 0.00000 -0.09757 54 2PZ 0.00000 0.00000 0.00000 -0.16076 0.00000 55 3S 0.02588 0.12475 0.06093 0.00000 0.03629 56 3PX 0.01219 -0.01678 -0.00839 0.00000 0.06616 57 3PY -0.00644 0.06535 0.12007 0.00000 -0.05257 58 3PZ 0.00000 0.00000 0.00000 -0.13831 0.00000 59 4XX 0.00147 -0.01296 -0.00711 0.00000 0.00982 60 4YY -0.00063 -0.00463 -0.00081 0.00000 -0.00776 61 4ZZ -0.00020 -0.00406 -0.00377 0.00000 0.00003 62 4XY 0.00051 -0.00163 0.00091 0.00000 0.00158 63 4XZ 0.00000 0.00000 0.00000 -0.00760 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00472 0.00000 26 27 28 29 30 26 3PX 0.31623 27 3PY 0.07451 0.14711 28 3PZ 0.00000 0.00000 0.33107 29 4XX 0.01810 0.00779 0.00000 0.00162 30 4YY -0.01422 -0.01802 0.00000 -0.00068 0.00383 31 4ZZ -0.00069 0.00183 0.00000 0.00032 0.00008 32 4XY -0.02641 -0.00305 0.00000 -0.00151 0.00038 33 4XZ 0.00000 0.00000 0.01228 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.03252 0.00000 0.00000 35 3 O 1S 0.00878 0.00468 0.00000 0.00047 -0.00081 36 2S -0.01166 -0.00733 0.00000 -0.00048 0.00133 37 2PX 0.06118 -0.03662 0.00000 0.00009 0.00185 38 2PY -0.11038 0.04211 0.00000 0.00628 0.01291 39 2PZ 0.00000 0.00000 -0.13830 0.00000 0.00000 40 3S -0.07859 -0.03101 0.00000 -0.00455 0.00660 41 3PX 0.04366 -0.01468 0.00000 0.00102 0.00018 42 3PY -0.08574 0.02346 0.00000 0.00302 0.00881 43 3PZ 0.00000 0.00000 -0.11296 0.00000 0.00000 44 4XX 0.00678 0.00231 0.00000 0.00031 -0.00040 45 4YY 0.00458 0.00120 0.00000 0.00034 -0.00019 46 4ZZ 0.00349 0.00012 0.00000 0.00011 -0.00020 47 4XY 0.00570 -0.00106 0.00000 -0.00046 -0.00108 48 4XZ 0.00000 0.00000 0.00842 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 50 4 O 1S -0.00969 -0.00229 0.00000 -0.00063 0.00029 51 2S 0.01360 0.00221 0.00000 0.00099 -0.00015 52 2PX -0.02007 -0.01814 0.00000 -0.00845 -0.00569 53 2PY 0.05560 0.12336 0.00000 0.01017 0.00295 54 2PZ 0.00000 0.00000 -0.13831 0.00000 0.00000 55 3S 0.07947 0.02870 0.00000 0.00720 -0.00514 56 3PX -0.01497 -0.01917 0.00000 -0.00530 -0.00342 57 3PY 0.05187 0.08211 0.00000 0.00781 0.00028 58 3PZ 0.00000 0.00000 -0.11297 0.00000 0.00000 59 4XX -0.00865 -0.00640 0.00000 -0.00124 -0.00008 60 4YY -0.00220 0.00152 0.00000 0.00017 0.00120 61 4ZZ -0.00270 -0.00222 0.00000 -0.00025 0.00016 62 4XY -0.00091 0.00022 0.00000 -0.00022 0.00028 63 4XZ 0.00000 0.00000 -0.00683 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00498 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00026 32 4XY 0.00012 0.00255 33 4XZ 0.00000 0.00000 0.00050 34 4YZ 0.00000 0.00000 -0.00126 0.00337 35 3 O 1S 0.00026 -0.00063 0.00000 0.00000 2.08039 36 2S -0.00020 0.00080 0.00000 0.00000 -0.19189 37 2PX -0.00123 -0.00144 0.00000 0.00000 -0.04093 38 2PY 0.00540 0.00470 0.00000 0.00000 0.00672 39 2PZ 0.00000 0.00000 -0.00028 0.00894 0.00000 40 3S 0.00003 0.00800 0.00000 0.00000 -0.24929 41 3PX -0.00057 -0.00214 0.00000 0.00000 -0.02765 42 3PY 0.00344 0.00443 0.00000 0.00000 0.00454 43 3PZ 0.00000 0.00000 -0.00090 0.00841 0.00000 44 4XX -0.00010 -0.00095 0.00000 0.00000 -0.01559 45 4YY 0.00001 -0.00042 0.00000 0.00000 -0.01226 46 4ZZ -0.00005 -0.00026 0.00000 0.00000 -0.01353 47 4XY -0.00031 -0.00005 0.00000 0.00000 0.00065 48 4XZ 0.00000 0.00000 -0.00007 -0.00039 0.00000 49 4YZ 0.00000 0.00000 0.00009 -0.00013 0.00000 50 4 O 1S 0.00026 0.00081 0.00000 0.00000 0.00092 51 2S -0.00020 -0.00114 0.00000 0.00000 -0.00184 52 2PX -0.00265 0.00352 0.00000 0.00000 0.01565 53 2PY 0.00487 -0.00274 0.00000 0.00000 -0.00488 54 2PZ 0.00000 0.00000 -0.00570 0.00690 0.00000 55 3S 0.00003 -0.00739 0.00000 0.00000 -0.01097 56 3PX -0.00185 0.00199 0.00000 0.00000 0.00683 57 3PY 0.00296 -0.00340 0.00000 0.00000 -0.00724 58 3PZ 0.00000 0.00000 -0.00488 0.00690 0.00000 59 4XX -0.00032 0.00076 0.00000 0.00000 0.00067 60 4YY 0.00023 0.00013 0.00000 0.00000 -0.00101 61 4ZZ -0.00005 0.00021 0.00000 0.00000 0.00026 62 4XY -0.00002 0.00005 0.00000 0.00000 0.00006 63 4XZ 0.00000 0.00000 -0.00024 0.00029 0.00000 64 4YZ 0.00000 0.00000 -0.00019 0.00004 0.00000 36 37 38 39 40 36 2S 0.54477 37 2PX 0.08510 0.53844 38 2PY -0.01397 0.03968 0.77364 39 2PZ 0.00000 0.00000 0.00000 0.65842 40 3S 0.60258 0.24310 -0.03988 0.00000 0.77282 41 3PX 0.06068 0.25342 0.04336 0.00000 0.11986 42 3PY -0.00996 0.04336 0.51054 0.00000 -0.01966 43 3PZ 0.00000 0.00000 0.00000 0.46481 0.00000 44 4XX -0.00008 -0.03533 -0.00877 0.00000 -0.01675 45 4YY -0.00783 0.00671 0.01346 0.00000 -0.01027 46 4ZZ -0.00518 0.00364 -0.00060 0.00000 -0.00605 47 4XY -0.00151 -0.00069 -0.04977 0.00000 0.00126 48 4XZ 0.00000 0.00000 0.00000 -0.04920 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00807 0.00000 50 4 O 1S -0.00184 -0.00851 -0.01401 0.00000 -0.01097 51 2S 0.00473 0.01853 0.02055 0.00000 0.02587 52 2PX -0.02748 0.16062 0.09831 0.00000 -0.11516 53 2PY 0.00316 0.04793 -0.00539 0.00000 0.07758 54 2PZ 0.00000 0.00000 0.00000 -0.16077 0.00000 55 3S 0.02587 0.03512 0.13429 0.00000 0.03630 56 3PX -0.00872 0.10374 0.08959 0.00000 -0.06459 57 3PY 0.01067 0.01587 -0.00043 0.00000 0.05448 58 3PZ 0.00000 0.00000 0.00000 -0.13831 0.00000 59 4XX -0.00072 -0.00046 -0.00459 0.00000 -0.00760 60 4YY 0.00156 -0.00383 -0.01421 0.00000 0.00966 61 4ZZ -0.00020 -0.00289 -0.00472 0.00000 0.00003 62 4XY 0.00000 0.00213 0.00079 0.00000 -0.00247 63 4XZ 0.00000 0.00000 0.00000 -0.00313 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00839 0.00000 41 42 43 44 45 41 3PX 0.12487 42 3PY 0.03602 0.33849 43 3PZ 0.00000 0.00000 0.33107 44 4XX -0.01487 -0.00720 0.00000 0.00357 45 4YY 0.00407 0.00897 0.00000 -0.00013 0.00077 46 4ZZ 0.00193 -0.00032 0.00000 0.00005 0.00035 47 4XY -0.00218 -0.03264 0.00000 0.00031 -0.00085 48 4XZ 0.00000 0.00000 -0.03430 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00563 0.00000 0.00000 50 4 O 1S -0.00034 -0.00995 0.00000 -0.00002 -0.00033 51 2S -0.00051 0.01378 0.00000 0.00028 0.00057 52 2PX 0.11054 0.08187 0.00000 0.00544 0.01021 53 2PY 0.00815 -0.00723 0.00000 -0.00602 -0.00526 54 2PZ 0.00000 0.00000 -0.13831 0.00000 0.00000 55 3S 0.01245 0.08356 0.00000 -0.00218 0.00424 56 3PX 0.07201 0.06937 0.00000 0.00249 0.00715 57 3PY -0.00166 -0.00486 0.00000 -0.00374 -0.00321 58 3PZ 0.00000 0.00000 -0.11297 0.00000 0.00000 59 4XX 0.00154 -0.00187 0.00000 0.00097 0.00026 60 4YY -0.00418 -0.00971 0.00000 -0.00023 -0.00095 61 4ZZ -0.00164 -0.00308 0.00000 0.00008 -0.00016 62 4XY 0.00182 0.00098 0.00000 0.00056 0.00009 63 4XZ 0.00000 0.00000 -0.00354 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00768 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00026 47 4XY 0.00006 0.00329 48 4XZ 0.00000 0.00000 0.00374 49 4YZ 0.00000 0.00000 -0.00061 0.00012 50 4 O 1S 0.00026 0.00095 0.00000 0.00000 2.08039 51 2S -0.00020 -0.00131 0.00000 0.00000 -0.19189 52 2PX 0.00530 -0.00482 0.00000 0.00000 0.02627 53 2PY -0.00163 0.00297 0.00000 0.00000 0.03209 54 2PZ 0.00000 0.00000 0.00789 -0.00423 0.00000 55 3S 0.00003 -0.00957 0.00000 0.00000 -0.24926 56 3PX 0.00327 -0.00517 0.00000 0.00000 0.01776 57 3PY -0.00123 0.00126 0.00000 0.00000 0.02168 58 3PZ 0.00000 0.00000 0.00773 -0.00343 0.00000 59 4XX 0.00021 0.00031 0.00000 0.00000 -0.01358 60 4YY -0.00030 0.00099 0.00000 0.00000 -0.01428 61 4ZZ -0.00005 0.00028 0.00000 0.00000 -0.01354 62 4XY 0.00010 0.00001 0.00000 0.00000 -0.00198 63 4XZ 0.00000 0.00000 0.00001 -0.00014 0.00000 64 4YZ 0.00000 0.00000 0.00034 -0.00021 0.00000 51 52 53 54 55 51 2S 0.54479 52 2PX -0.05461 0.68056 53 2PY -0.06674 -0.12168 0.63153 54 2PZ 0.00000 0.00000 0.00000 0.65841 55 3S 0.60254 -0.15609 -0.19056 0.00000 0.77268 56 3PX -0.03895 0.40876 -0.13299 0.00000 -0.07699 57 3PY -0.04760 -0.13301 0.35519 0.00000 -0.09396 58 3PZ 0.00000 0.00000 0.00000 0.46481 0.00000 59 4XX -0.00475 0.04083 -0.01979 0.00000 -0.01282 60 4YY -0.00314 -0.02243 0.04220 0.00000 -0.01417 61 4ZZ -0.00517 -0.00233 -0.00286 0.00000 -0.00603 62 4XY 0.00463 0.02226 0.01101 0.00000 -0.00388 63 4XZ 0.00000 0.00000 0.00000 0.03158 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.03858 0.00000 56 57 58 59 60 56 3PX 0.25392 57 3PY -0.11049 0.20943 58 3PZ 0.00000 0.00000 0.33107 59 4XX 0.02499 -0.01556 0.00000 0.00330 60 4YY -0.01804 0.02401 0.00000 -0.00155 0.00388 61 4ZZ -0.00123 -0.00152 0.00000 0.00023 0.00017 62 4XY 0.01133 0.00313 0.00000 0.00120 0.00047 63 4XZ 0.00000 0.00000 0.02202 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.02690 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00026 62 4XY -0.00018 0.00139 63 4XZ 0.00000 0.00000 0.00155 64 4YZ 0.00000 0.00000 0.00187 0.00231 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15292 2 2S -0.15627 2.32192 3 2PX 0.00000 0.00000 2.06020 4 2PY 0.00000 0.00000 0.00000 2.06020 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05847 6 3S 0.00032 -0.12282 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.05580 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.05580 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05798 10 4S 0.00075 -0.01905 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00066 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00066 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00536 14 5XX 0.00006 -0.00338 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00338 0.00000 0.00000 0.00000 16 5ZZ 0.00005 -0.00139 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 -0.00003 -0.00003 -0.00023 0.00000 22 2PX 0.00000 -0.00018 0.00002 -0.00040 0.00000 23 2PY 0.00001 -0.00123 -0.00040 -0.00177 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 25 3S -0.00011 0.00399 0.00007 0.00050 0.00000 26 3PX 0.00004 -0.00131 -0.00033 -0.00128 0.00000 27 3PY 0.00029 -0.00921 -0.00128 -0.00394 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 29 4XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 30 4YY 0.00001 -0.00086 -0.00021 -0.00045 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 32 4XY 0.00000 -0.00027 0.00001 -0.00028 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00003 -0.00026 -0.00001 0.00000 37 2PX 0.00001 -0.00137 -0.00231 -0.00009 0.00000 38 2PY 0.00000 -0.00004 -0.00009 -0.00006 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 40 3S -0.00011 0.00399 0.00056 0.00002 0.00000 41 3PX 0.00032 -0.01025 -0.00540 -0.00030 0.00000 42 3PY 0.00001 -0.00028 -0.00030 -0.00084 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 44 4XX 0.00002 -0.00107 -0.00074 -0.00006 0.00000 45 4YY 0.00000 0.00001 0.00001 -0.00001 0.00000 46 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 47 4XY 0.00000 -0.00006 -0.00008 -0.00008 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00011 -0.00016 0.00000 52 2PX 0.00000 -0.00056 -0.00016 -0.00089 0.00000 53 2PY 0.00001 -0.00084 -0.00089 -0.00063 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 55 3S -0.00011 0.00399 0.00023 0.00034 0.00000 56 3PX 0.00013 -0.00422 -0.00013 -0.00282 0.00000 57 3PY 0.00020 -0.00630 -0.00282 -0.00108 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 59 4XX 0.00000 -0.00016 0.00003 -0.00020 0.00000 60 4YY 0.00001 -0.00038 -0.00031 -0.00002 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00001 -0.00058 -0.00013 -0.00033 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 6 7 8 9 10 6 3S 1.26197 7 3PX 0.00000 0.62898 8 3PY 0.00000 0.00000 0.62898 9 3PZ 0.00000 0.00000 0.00000 0.63972 10 4S 0.13092 0.00000 0.00000 0.00000 0.03753 11 4PX 0.00000 0.00913 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00911 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.10511 0.00000 14 5XX -0.01790 0.00000 0.00000 0.00000 -0.00368 15 5YY -0.01790 0.00000 0.00000 0.00000 -0.00368 16 5ZZ -0.03808 0.00000 0.00000 0.00000 0.00097 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 O 1S 0.00038 -0.00012 -0.00084 0.00000 0.00093 21 2S -0.00628 0.00201 0.01411 0.00000 -0.01406 22 2PX 0.00583 0.00255 0.01878 0.00000 0.00063 23 2PY 0.04086 0.01878 0.06772 0.00000 0.00441 24 2PZ 0.00000 0.00000 0.00000 0.01827 0.00000 25 3S -0.07488 -0.00650 -0.04558 0.00000 -0.04422 26 3PX 0.00835 0.01076 0.01967 0.00000 0.00108 27 3PY 0.05852 0.01967 0.04503 0.00000 0.00754 28 3PZ 0.00000 0.00000 0.00000 0.04164 0.00000 29 4XX 0.00040 -0.00016 0.00153 0.00000 0.00025 30 4YY 0.01042 0.00390 0.00870 0.00000 0.00127 31 4ZZ -0.00003 -0.00006 -0.00039 0.00000 0.00013 32 4XY 0.00182 0.00051 0.00274 0.00000 0.00005 33 4XZ 0.00000 0.00000 0.00000 0.00058 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00407 0.00000 35 3 O 1S 0.00038 -0.00093 -0.00003 0.00000 0.00093 36 2S -0.00628 0.01570 0.00042 0.00000 -0.01406 37 2PX 0.04546 0.09069 0.00438 0.00000 0.00490 38 2PY 0.00122 0.00439 0.00838 0.00000 0.00013 39 2PZ 0.00000 0.00000 0.00000 0.01827 0.00000 40 3S -0.07489 -0.05073 -0.00136 0.00000 -0.04423 41 3PX 0.06512 0.06461 0.00459 0.00000 0.00839 42 3PY 0.00175 0.00459 0.02134 0.00000 0.00023 43 3PZ 0.00000 0.00000 0.00000 0.04165 0.00000 44 4XX 0.01244 0.01328 0.00098 0.00000 0.00143 45 4YY -0.00023 0.00009 -0.00001 0.00000 0.00014 46 4ZZ -0.00003 -0.00043 -0.00001 0.00000 0.00013 47 4XY 0.00042 0.00077 0.00214 0.00000 0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00453 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 50 4 O 1S 0.00038 -0.00038 -0.00057 0.00000 0.00093 51 2S -0.00628 0.00647 0.00965 0.00000 -0.01406 52 2PX 0.01874 0.00405 0.04129 0.00000 0.00202 53 2PY 0.02795 0.04129 0.02119 0.00000 0.00302 54 2PZ 0.00000 0.00000 0.00000 0.01827 0.00000 55 3S -0.07488 -0.02091 -0.03118 0.00000 -0.04421 56 3PX 0.02684 -0.00020 0.04326 0.00000 0.00346 57 3PY 0.04004 0.04326 0.00882 0.00000 0.00516 58 3PZ 0.00000 0.00000 0.00000 0.04165 0.00000 59 4XX 0.00300 -0.00024 0.00548 0.00000 0.00059 60 4YY 0.00564 0.00678 0.00141 0.00000 0.00086 61 4ZZ -0.00003 -0.00018 -0.00027 0.00000 0.00013 62 4XY 0.00400 0.00092 0.00287 0.00000 0.00012 63 4XZ 0.00000 0.00000 0.00000 0.00187 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00279 0.00000 11 12 13 14 15 11 4PX 0.06989 12 4PY 0.00000 0.06987 13 4PZ 0.00000 0.00000 0.04344 14 5XX 0.00000 0.00000 0.00000 0.05117 15 5YY 0.00000 0.00000 0.00000 -0.01590 0.05117 16 5ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 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 O 1S 0.00010 0.00072 0.00000 0.00004 -0.00058 21 2S -0.00142 -0.00993 0.00000 -0.00098 0.00955 22 2PX 0.01364 0.00199 0.00000 0.00135 0.01228 23 2PY 0.00199 -0.00337 0.00000 -0.00326 0.00640 24 2PZ 0.00000 0.00000 0.00741 0.00000 0.00000 25 3S -0.00545 -0.03825 0.00000 -0.00476 0.02072 26 3PX 0.03800 0.00404 0.00000 -0.00242 0.01504 27 3PY 0.00404 -0.00176 0.00000 -0.00690 0.00505 28 3PZ 0.00000 0.00000 0.01703 0.00000 0.00000 29 4XX -0.00048 0.00258 0.00000 -0.00002 0.00003 30 4YY 0.00121 0.00000 0.00000 0.00031 -0.00094 31 4ZZ 0.00014 0.00098 0.00000 0.00007 -0.00028 32 4XY 0.00066 0.00003 0.00000 0.00019 0.00123 33 4XZ 0.00000 0.00000 0.00009 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00063 0.00000 0.00000 35 3 O 1S 0.00080 0.00002 0.00000 -0.00076 0.00001 36 2S -0.01106 -0.00030 0.00000 0.01248 -0.00083 37 2PX -0.00408 0.00047 0.00000 0.01950 -0.00388 38 2PY 0.00047 0.01741 0.00000 0.00327 0.00064 39 2PZ 0.00000 0.00000 0.00742 0.00000 0.00000 40 3S -0.04258 -0.00115 0.00000 0.02597 -0.00620 41 3PX -0.00390 0.00094 0.00000 0.01739 -0.01557 42 3PY 0.00094 0.04631 0.00000 0.00383 -0.00037 43 3PZ 0.00000 0.00000 0.01703 0.00000 0.00000 44 4XX 0.00062 0.00028 0.00000 0.00007 -0.00018 45 4YY 0.00213 -0.00011 0.00000 -0.00058 0.00017 46 4ZZ 0.00109 0.00003 0.00000 -0.00039 0.00006 47 4XY 0.00001 0.00106 0.00000 0.00042 0.00011 48 4XZ 0.00000 0.00000 0.00070 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 50 4 O 1S 0.00033 0.00049 0.00000 -0.00003 -0.00019 51 2S -0.00456 -0.00680 0.00000 0.00049 0.00326 52 2PX 0.00498 0.00439 0.00000 -0.00444 0.01611 53 2PY 0.00439 0.00051 0.00000 0.00795 -0.00718 54 2PZ 0.00000 0.00000 0.00742 0.00000 0.00000 55 3S -0.01754 -0.02617 0.00000 0.00166 0.00835 56 3PX 0.01851 0.00888 0.00000 -0.00958 0.02387 57 3PY 0.00888 0.00805 0.00000 0.01539 -0.01032 58 3PZ 0.00000 0.00000 0.01703 0.00000 0.00000 59 4XX -0.00107 0.00314 0.00000 -0.00047 0.00166 60 4YY 0.00282 -0.00098 0.00000 0.00172 -0.00105 61 4ZZ 0.00045 0.00067 0.00000 0.00003 -0.00006 62 4XY 0.00008 0.00000 0.00000 -0.00023 0.00037 63 4XZ 0.00000 0.00000 0.00029 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00043 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00604 17 5XY 0.00000 0.06593 18 5XZ 0.00000 0.00000 0.03272 19 5YZ 0.00000 0.00000 0.00000 0.03272 20 2 O 1S 0.00000 -0.00027 0.00000 0.00000 2.08039 21 2S -0.00057 0.00402 0.00000 0.00000 -0.04484 22 2PX -0.00004 0.00163 0.00000 0.00000 0.00000 23 2PY -0.00030 0.01650 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00170 0.01195 0.00000 25 3S -0.00327 0.00497 0.00000 0.00000 -0.04170 26 3PX -0.00014 0.00752 0.00000 0.00000 0.00000 27 3PY -0.00095 0.00781 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00300 0.02102 0.00000 29 4XX 0.00001 0.00004 0.00000 0.00000 -0.00042 30 4YY -0.00018 0.00118 0.00000 0.00000 -0.00051 31 4ZZ 0.00002 -0.00015 0.00000 0.00000 -0.00045 32 4XY -0.00005 0.00025 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00001 0.00040 0.00000 34 4YZ 0.00000 0.00000 0.00040 0.00202 0.00000 35 3 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 36 2S -0.00057 0.00094 0.00000 0.00000 0.00000 37 2PX -0.00033 0.00460 0.00000 0.00000 0.00000 38 2PY -0.00001 0.01078 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.01330 0.00036 0.00000 40 3S -0.00327 0.00116 0.00000 0.00000 0.00000 41 3PX -0.00106 0.00229 0.00000 0.00000 0.00000 42 3PY -0.00003 0.01854 0.00000 0.00000 0.00001 43 3PZ 0.00000 0.00000 0.02339 0.00063 0.00000 44 4XX -0.00022 0.00041 0.00000 0.00000 0.00000 45 4YY 0.00001 0.00008 0.00000 0.00000 0.00000 46 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 47 4XY -0.00001 0.00176 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00259 0.00009 0.00000 49 4YZ 0.00000 0.00000 0.00009 0.00003 0.00000 50 4 O 1S 0.00000 -0.00060 0.00000 0.00000 0.00000 51 2S -0.00057 0.00884 0.00000 0.00000 0.00000 52 2PX -0.00014 0.00521 0.00000 0.00000 0.00000 53 2PY -0.00020 0.01725 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00548 0.00817 0.00000 55 3S -0.00327 0.01092 0.00000 0.00000 0.00000 56 3PX -0.00044 0.00062 0.00000 0.00000 0.00000 57 3PY -0.00065 0.00612 0.00000 0.00000 0.00001 58 3PZ 0.00000 0.00000 0.00964 0.01438 0.00000 59 4XX -0.00003 -0.00048 0.00000 0.00000 0.00000 60 4YY -0.00008 0.00017 0.00000 0.00000 0.00000 61 4ZZ 0.00002 -0.00034 0.00000 0.00000 0.00000 62 4XY -0.00011 0.00057 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00026 0.00088 0.00000 64 4YZ 0.00000 0.00000 0.00088 0.00079 0.00000 21 22 23 24 25 21 2S 0.54480 22 2PX 0.00000 0.74916 23 2PY 0.00000 0.00000 0.56290 24 2PZ 0.00000 0.00000 0.00000 0.65843 25 3S 0.46013 0.00000 0.00000 0.00000 0.77267 26 3PX 0.00000 0.24262 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.14052 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.23311 0.00000 29 4XX -0.00384 0.00000 0.00000 0.00000 -0.00764 30 4YY -0.00048 0.00000 0.00000 0.00000 -0.01123 31 4ZZ -0.00283 0.00000 0.00000 0.00000 -0.00422 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00017 37 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00007 38 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00081 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00017 -0.00095 0.00021 0.00000 0.00171 41 3PX 0.00009 -0.00128 -0.00062 0.00000 0.00134 42 3PY -0.00020 -0.00193 -0.00035 0.00000 -0.00614 43 3PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 44 4XX 0.00000 0.00001 0.00000 0.00000 0.00007 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 -0.00001 0.00000 0.00000 -0.00019 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00017 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 53 2PY 0.00000 0.00000 -0.00002 0.00000 -0.00089 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00017 -0.00019 -0.00055 0.00000 0.00171 56 3PX 0.00005 -0.00005 0.00005 0.00000 0.00125 57 3PY -0.00016 -0.00038 -0.00380 0.00000 -0.00604 58 3PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00008 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00023 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.31623 27 3PY 0.00000 0.14711 28 3PZ 0.00000 0.00000 0.33107 29 4XX 0.00000 0.00000 0.00000 0.00162 30 4YY 0.00000 0.00000 0.00000 -0.00023 0.00383 31 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00003 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 O 1S 0.00001 -0.00001 0.00000 0.00000 0.00000 36 2S -0.00023 0.00012 0.00000 0.00000 0.00000 37 2PX -0.00110 -0.00065 0.00000 0.00000 0.00000 38 2PY -0.00196 -0.00046 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00051 0.00000 0.00000 40 3S -0.00708 0.00229 0.00000 -0.00009 0.00011 41 3PX -0.00547 -0.00207 0.00000 -0.00005 -0.00001 42 3PY -0.01210 -0.00161 0.00000 0.00015 0.00023 43 3PZ 0.00000 0.00000 -0.00532 0.00000 0.00000 44 4XX 0.00031 -0.00011 0.00000 0.00000 0.00000 45 4YY 0.00021 -0.00003 0.00000 0.00000 0.00000 46 4ZZ 0.00007 0.00000 0.00000 0.00000 0.00000 47 4XY -0.00025 -0.00003 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00010 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00006 -0.00005 0.00000 0.00000 0.00000 52 2PX -0.00006 0.00011 0.00000 0.00000 0.00000 53 2PY -0.00032 -0.00390 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 -0.00051 0.00000 0.00000 55 3S -0.00150 -0.00330 0.00000 0.00006 -0.00015 56 3PX -0.00059 0.00088 0.00000 -0.00001 -0.00006 57 3PY -0.00238 -0.01916 0.00000 0.00022 0.00002 58 3PZ 0.00000 0.00000 -0.00532 0.00000 0.00000 59 4XX 0.00002 0.00018 0.00000 0.00000 0.00000 60 4YY 0.00004 -0.00013 0.00000 0.00000 0.00001 61 4ZZ 0.00001 0.00006 0.00000 0.00000 0.00000 62 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00008 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00026 32 4XY 0.00000 0.00255 33 4XZ 0.00000 0.00000 0.00050 34 4YZ 0.00000 0.00000 0.00000 0.00337 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.08039 36 2S 0.00000 0.00000 0.00000 0.00000 -0.04484 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00015 0.00000 0.00000 -0.04170 41 3PX 0.00001 -0.00010 0.00000 0.00000 0.00000 42 3PY 0.00006 -0.00014 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 44 4XX 0.00000 0.00001 0.00000 0.00000 -0.00052 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00045 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00005 0.00000 0.00000 0.00000 56 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 57 3PY 0.00008 -0.00007 0.00000 0.00000 -0.00001 58 3PZ 0.00000 0.00000 0.00001 -0.00011 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.54477 37 2PX 0.00000 0.53844 38 2PY 0.00000 0.00000 0.77364 39 2PZ 0.00000 0.00000 0.00000 0.65842 40 3S 0.46015 0.00000 0.00000 0.00000 0.77282 41 3PX 0.00000 0.12709 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.25605 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.23311 0.00000 44 4XX -0.00004 0.00000 0.00000 0.00000 -0.01171 45 4YY -0.00428 0.00000 0.00000 0.00000 -0.00718 46 4ZZ -0.00283 0.00000 0.00000 0.00000 -0.00423 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00017 52 2PX 0.00000 -0.00002 0.00000 0.00000 -0.00099 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00025 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00017 -0.00030 -0.00044 0.00000 0.00171 56 3PX -0.00020 -0.00291 -0.00108 0.00000 -0.00704 57 3PY 0.00009 -0.00019 0.00000 0.00000 0.00224 58 3PZ 0.00000 0.00000 0.00000 -0.00052 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00020 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00010 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.12487 42 3PY 0.00000 0.33849 43 3PZ 0.00000 0.00000 0.33107 44 4XX 0.00000 0.00000 0.00000 0.00357 45 4YY 0.00000 0.00000 0.00000 -0.00004 0.00077 46 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00012 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00012 0.00000 0.00000 0.00000 52 2PX -0.00310 -0.00098 0.00000 0.00001 0.00000 53 2PY -0.00010 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 -0.00052 0.00000 0.00000 55 3S -0.00136 -0.00344 0.00000 -0.00006 0.00004 56 3PX -0.01476 -0.00660 0.00000 0.00019 0.00025 57 3PY 0.00016 -0.00005 0.00000 -0.00013 -0.00002 58 3PZ 0.00000 0.00000 -0.00533 0.00000 0.00000 59 4XX -0.00012 0.00007 0.00000 0.00001 0.00000 60 4YY 0.00015 0.00007 0.00000 0.00000 0.00000 61 4ZZ 0.00004 0.00003 0.00000 0.00000 0.00000 62 4XY -0.00007 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00026 47 4XY 0.00000 0.00329 48 4XZ 0.00000 0.00000 0.00374 49 4YZ 0.00000 0.00000 0.00000 0.00012 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.08039 51 2S 0.00000 0.00000 0.00000 0.00000 -0.04484 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00012 0.00000 0.00000 -0.04170 56 3PX 0.00008 -0.00020 0.00000 0.00000 0.00000 57 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00011 0.00002 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00046 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00048 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00045 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.54479 52 2PX 0.00000 0.68056 53 2PY 0.00000 0.00000 0.63153 54 2PZ 0.00000 0.00000 0.00000 0.65841 55 3S 0.46012 0.00000 0.00000 0.00000 0.77268 56 3PX 0.00000 0.20500 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.17814 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.23311 0.00000 59 4XX -0.00260 0.00000 0.00000 0.00000 -0.00896 60 4YY -0.00172 0.00000 0.00000 0.00000 -0.00990 61 4ZZ -0.00283 0.00000 0.00000 0.00000 -0.00422 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.25392 57 3PY 0.00000 0.20943 58 3PZ 0.00000 0.00000 0.33107 59 4XX 0.00000 0.00000 0.00000 0.00330 60 4YY 0.00000 0.00000 0.00000 -0.00052 0.00388 61 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00006 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00026 62 4XY 0.00000 0.00139 63 4XZ 0.00000 0.00000 0.00155 64 4YZ 0.00000 0.00000 0.00000 0.00231 Gross orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.98836 3 2PX 1.98870 4 2PY 1.98870 5 2PZ 1.98945 6 3S 1.33264 7 3PX 0.85654 8 3PY 0.85655 9 3PZ 0.88056 10 4S 0.01780 11 4PX 0.09250 12 4PY 0.09247 13 4PZ 0.21869 14 5XX 0.08761 15 5YY 0.08762 16 5ZZ -0.04889 17 5XY 0.19815 18 5XZ 0.09344 19 5YZ 0.09344 20 2 O 1S 1.99284 21 2S 0.94921 22 2PX 1.04508 23 2PY 0.84468 24 2PZ 0.92969 25 3S 0.96764 26 3PX 0.62542 27 3PY 0.38365 28 3PZ 0.63345 29 4XX -0.00598 30 4YY 0.01595 31 4ZZ -0.00654 32 4XY 0.00892 33 4XZ 0.00154 34 4YZ 0.01014 35 3 O 1S 1.99284 36 2S 0.94918 37 2PX 0.81836 38 2PY 1.07143 39 2PZ 0.92968 40 3S 0.96772 41 3PX 0.35186 42 3PY 0.65721 43 3PZ 0.63345 44 4XX 0.01880 45 4YY -0.00890 46 4ZZ -0.00656 47 4XY 0.00897 48 4XZ 0.01127 49 4YZ 0.00041 50 4 O 1S 1.99284 51 2S 0.94920 52 2PX 0.97128 53 2PY 0.91852 54 2PZ 0.92968 55 3S 0.96763 56 3PX 0.53633 57 3PY 0.47273 58 3PZ 0.63344 59 4XX 0.00214 60 4YY 0.00791 61 4ZZ -0.00654 62 4XY 0.00884 63 4XZ 0.00471 64 4YZ 0.00697 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627222 0.395247 0.395198 0.395266 2 O 0.395247 8.091131 -0.045343 -0.045356 3 O 0.395198 -0.045343 8.091230 -0.045370 4 O 0.395266 -0.045356 -0.045370 8.091132 Mulliken atomic charges: 1 1 S 1.187067 2 O -0.395679 3 O -0.395715 4 O -0.395673 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.187067 2 O -0.395679 3 O -0.395715 4 O -0.395673 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.557728 2 O -0.519283 3 O -0.519195 4 O -0.519250 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.557728 2 O -0.519283 3 O -0.519195 4 O -0.519250 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.8437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1824 YY= -31.1822 ZZ= -24.8371 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1151 YY= -2.1150 ZZ= 4.2301 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2041 YYY= -1.1688 ZZZ= 0.0000 XYY= 2.2041 XXY= 1.1687 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6926 YYYY= -128.7000 ZZZZ= -19.2284 XXXY= 0.0031 XXXZ= 0.0000 YYYX= 0.0038 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8986 XXZZ= -23.9646 YYZZ= -23.9660 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0012 N-N= 1.801886054780D+02 E-N=-1.836067268487D+03 KE= 6.203490876364D+02 Symmetry A' KE= 5.720406317779D+02 Symmetry A" KE= 4.830845585847D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -89.18140 120.98163 2 (A')--O -19.23852 29.03026 3 (A')--O -19.23850 29.03019 4 (A')--O -19.23849 29.03158 5 (A')--O -8.21121 18.52344 6 (A")--O -6.17659 17.53805 7 (A')--O -6.17399 17.50725 8 (A')--O -6.17399 17.50724 9 (A')--O -1.21137 2.75459 10 (A')--O -1.08341 2.96363 11 (A')--O -1.08340 2.96366 12 (A')--O -0.64214 3.28063 13 (A")--O -0.55511 1.99758 14 (A')--O -0.53386 2.64337 15 (A')--O -0.53386 2.64334 16 (A')--O -0.42084 2.27867 17 (A')--O -0.42083 2.27874 18 (A")--O -0.39522 2.30929 19 (A")--O -0.39521 2.30931 20 (A')--O -0.34761 2.60209 21 (A")--V -0.10862 3.05319 22 (A')--V -0.09818 2.64968 23 (A')--V 0.14624 2.60178 24 (A')--V 0.14630 2.60151 25 (A')--V 0.23478 2.59155 26 (A")--V 0.26554 1.67602 27 (A')--V 0.34444 2.66741 28 (A')--V 0.34445 2.66777 29 (A")--V 0.60275 2.79454 30 (A")--V 0.60276 2.79460 31 (A')--V 0.72653 2.35424 32 (A')--V 0.75421 2.77320 33 (A')--V 0.75423 2.77299 34 (A")--V 0.89769 3.10617 35 (A")--V 0.89771 3.10624 36 (A')--V 0.92491 3.64135 37 (A')--V 0.94042 2.85458 38 (A')--V 0.94048 2.85461 39 (A')--V 0.98732 3.47599 40 (A")--V 1.03034 3.43958 41 (A')--V 1.10278 4.50562 42 (A')--V 1.10286 4.50574 43 (A')--V 1.23487 2.24067 44 (A')--V 1.38123 2.73933 45 (A')--V 1.38125 2.73925 46 (A')--V 1.69657 2.98265 47 (A")--V 1.71074 2.81288 48 (A")--V 1.71074 2.81288 49 (A")--V 1.72542 2.80770 50 (A')--V 1.73863 2.86521 51 (A')--V 1.73867 2.86525 52 (A')--V 1.77343 2.97389 53 (A")--V 1.90082 3.36674 54 (A")--V 2.02927 3.36741 55 (A")--V 2.02932 3.36747 56 (A')--V 2.23642 3.91183 57 (A')--V 2.23648 3.91186 58 (A')--V 2.56696 4.64670 59 (A')--V 2.75315 5.09483 60 (A')--V 2.75321 5.09483 61 (A')--V 3.48345 9.88354 62 (A')--V 3.74532 10.34497 63 (A')--V 3.74540 10.34499 64 (A')--V 3.88666 12.64565 Total kinetic energy from orbitals= 6.203490876364D+02 Exact polarizability: 27.130 -0.001 27.131 0.000 0.000 13.764 Approx polarizability: 55.705 -0.004 55.710 0.000 0.000 20.436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003744 0.000000000 -0.000041497 2 8 0.000012826 0.000000000 -0.000009770 3 8 -0.000002695 0.000000000 0.000033437 4 8 -0.000006387 0.000000000 0.000017830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041497 RMS 0.000017029 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000004( 1) 0.000000( 5) -0.000041( 9) 2 O 0.000013( 2) 0.000000( 6) -0.000010( 10) 3 O -0.000003( 3) 0.000000( 7) 0.000033( 11) 4 O -0.000006( 4) 0.000000( 8) 0.000018( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000041497 RMS 0.000017029 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. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1886054780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 180.1886054780 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. Keep R1 integrals in memory in canonical form, NReq= 2792548. SCF Done: E(RB+HF-LYP) = -623.759254043 A.U. after 9 cycles Convg = 0.9764D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 2594578. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 22.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18140 -19.23921 -19.23827 -19.23805 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17401 -6.17397 -1.21137 -1.08396 Alpha occ. eigenvalues -- -1.08285 -0.64215 -0.55511 -0.53449 -0.53324 Alpha occ. eigenvalues -- -0.42135 -0.42033 -0.39609 -0.39435 -0.34760 Alpha virt. eigenvalues -- -0.10862 -0.09818 0.14578 0.14675 0.23476 Alpha virt. eigenvalues -- 0.26554 0.34374 0.34517 0.60267 0.60284 Alpha virt. eigenvalues -- 0.72636 0.75258 0.75601 0.89633 0.89904 Alpha virt. eigenvalues -- 0.92491 0.94009 0.94074 0.98741 1.03036 Alpha virt. eigenvalues -- 1.10237 1.10327 1.23485 1.38104 1.38146 Alpha virt. eigenvalues -- 1.69657 1.70984 1.71151 1.72554 1.73758 Alpha virt. eigenvalues -- 1.73967 1.77348 1.90080 2.02865 2.02995 Alpha virt. eigenvalues -- 2.23560 2.23729 2.56695 2.75209 2.75428 Alpha virt. eigenvalues -- 3.48344 3.74445 3.74628 3.88666 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627340 0.395604 0.394108 0.395910 2 O 0.395604 8.087361 -0.045366 -0.045317 3 O 0.394108 -0.045366 8.101810 -0.045381 4 O 0.395910 -0.045317 -0.045381 8.084372 Mulliken atomic charges: 1 1 S 1.187037 2 O -0.392282 3 O -0.405171 4 O -0.389584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.187037 2 O -0.392282 3 O -0.405171 4 O -0.389584 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.557687 2 O -0.514293 3 O -0.533059 4 O -0.510334 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.557687 2 O -0.514293 3 O -0.533059 4 O -0.510334 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.8438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1303 Y= 0.0003 Z= 0.0000 Tot= 0.1303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2402 YY= -31.1244 ZZ= -24.8372 XY= 0.0308 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1730 YY= -2.0571 ZZ= 4.2301 XY= 0.0308 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6019 YYY= -1.1687 ZZZ= 0.0000 XYY= 2.0714 XXY= 1.1687 XXZ= 0.0000 XZZ= -0.0491 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.0542 YYYY= -128.5027 ZZZZ= -19.2287 XXXY= 0.1205 XXXZ= 0.0000 YYYX= 0.0344 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8169 XXZZ= -23.9856 YYZZ= -23.9451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0123 N-N= 1.801886054780D+02 E-N=-1.836067296680D+03 KE= 6.203491059430D+02 Exact polarizability: 27.113 0.008 27.150 0.000 0.000 13.763 Approx polarizability: 55.520 0.094 55.897 0.000 0.000 20.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003651993 -0.000037241 0.000000000 2 8 0.001008108 -0.000193201 0.000000000 3 8 0.001508502 -0.000065192 0.000000000 4 8 0.001135384 0.000295634 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651993 RMS 0.001226389 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. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1886054780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 180.1886054780 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. Keep R1 integrals in memory in canonical form, NReq= 2792548. SCF Done: E(RB+HF-LYP) = -623.759254072 A.U. after 9 cycles Convg = 0.9874D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 2594578. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 22.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18140 -19.23895 -19.23877 -19.23781 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17401 -6.17397 -1.21137 -1.08396 Alpha occ. eigenvalues -- -1.08285 -0.64215 -0.55511 -0.53450 -0.53323 Alpha occ. eigenvalues -- -0.42134 -0.42034 -0.39608 -0.39435 -0.34760 Alpha virt. eigenvalues -- -0.10862 -0.09818 0.14578 0.14675 0.23476 Alpha virt. eigenvalues -- 0.26554 0.34377 0.34514 0.60267 0.60284 Alpha virt. eigenvalues -- 0.72638 0.75242 0.75615 0.89636 0.89901 Alpha virt. eigenvalues -- 0.92491 0.94021 0.94062 0.98741 1.03036 Alpha virt. eigenvalues -- 1.10235 1.10329 1.23485 1.38106 1.38144 Alpha virt. eigenvalues -- 1.69657 1.70994 1.71140 1.72555 1.73760 Alpha virt. eigenvalues -- 1.73964 1.77348 1.90080 2.02865 2.02995 Alpha virt. eigenvalues -- 2.23559 2.23731 2.56695 2.75209 2.75428 Alpha virt. eigenvalues -- 3.48344 3.74451 3.74622 3.88666 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627339 0.394857 0.396197 0.394570 2 O 0.394857 8.094919 -0.045317 -0.045394 3 O 0.396197 -0.045317 8.080701 -0.045354 4 O 0.394570 -0.045394 -0.045354 8.097922 Mulliken atomic charges: 1 1 S 1.187038 2 O -0.399065 3 O -0.386227 4 O -0.401745 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.187038 2 O -0.399065 3 O -0.386227 4 O -0.401745 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.557686 2 O -0.524237 3 O -0.505286 4 O -0.528163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.557686 2 O -0.524237 3 O -0.505286 4 O -0.528163 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.8438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1304 Y= 0.0003 Z= 0.0000 Tot= 0.1304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1245 YY= -31.2401 ZZ= -24.8372 XY= -0.0305 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0572 YY= -2.1728 ZZ= 4.2301 XY= -0.0305 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8062 YYY= -1.1688 ZZZ= 0.0000 XYY= 2.3367 XXY= 1.1686 XXZ= 0.0000 XZZ= 0.0492 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.3321 YYYY= -128.8976 ZZZZ= -19.2287 XXXY= -0.1143 XXXZ= 0.0000 YYYX= -0.0269 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.9805 XXZZ= -23.9437 YYZZ= -23.9870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0099 N-N= 1.801886054780D+02 E-N=-1.836067296440D+03 KE= 6.203491059725D+02 Exact polarizability: 27.149 -0.011 27.114 0.000 0.000 13.763 Approx polarizability: 55.891 -0.102 55.526 0.000 0.000 20.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003663384 -0.000037259 0.000000000 2 8 -0.000991077 0.000193553 0.000000000 3 8 -0.001484626 0.000121930 0.000000000 4 8 -0.001187682 -0.000278224 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663384 RMS 0.001229785 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. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1886054780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 180.1886054780 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. Keep R1 integrals in memory in canonical form, NReq= 2792548. SCF Done: E(RB+HF-LYP) = -623.759253801 A.U. after 9 cycles Convg = 0.9767D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 2594578. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 22.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18140 -19.23919 -19.23839 -19.23795 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17401 -6.17397 -1.21137 -1.08397 Alpha occ. eigenvalues -- -1.08285 -0.64215 -0.55511 -0.53449 -0.53323 Alpha occ. eigenvalues -- -0.42134 -0.42033 -0.39609 -0.39434 -0.34760 Alpha virt. eigenvalues -- -0.10862 -0.09818 0.14576 0.14677 0.23476 Alpha virt. eigenvalues -- 0.26554 0.34375 0.34516 0.60267 0.60284 Alpha virt. eigenvalues -- 0.72636 0.75253 0.75605 0.89634 0.89904 Alpha virt. eigenvalues -- 0.92491 0.94016 0.94067 0.98741 1.03036 Alpha virt. eigenvalues -- 1.10232 1.10332 1.23485 1.38104 1.38146 Alpha virt. eigenvalues -- 1.69657 1.70986 1.71149 1.72555 1.73756 Alpha virt. eigenvalues -- 1.73969 1.77348 1.90080 2.02868 2.02993 Alpha virt. eigenvalues -- 2.23557 2.23733 2.56695 2.75206 2.75430 Alpha virt. eigenvalues -- 3.48344 3.74450 3.74623 3.88666 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627342 0.394216 0.395355 0.396051 2 O 0.394216 8.101160 -0.045372 -0.045359 3 O 0.395355 -0.045372 8.089507 -0.045332 4 O 0.396051 -0.045359 -0.045332 8.082876 Mulliken atomic charges: 1 1 S 1.187036 2 O -0.404644 3 O -0.394157 4 O -0.388236 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.187036 2 O -0.404644 3 O -0.394157 4 O -0.388236 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.557685 2 O -0.532424 3 O -0.516902 4 O -0.508359 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.557685 2 O -0.532424 3 O -0.516902 4 O -0.508359 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.8438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1300 Z= 0.0000 Tot= 0.1300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1517 YY= -31.2129 ZZ= -24.8372 XY= 0.0580 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0844 YY= -2.1456 ZZ= 4.2301 XY= 0.0580 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2040 YYY= -1.5667 ZZZ= 0.0000 XYY= 2.2041 XXY= 1.0360 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0491 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.5880 YYYY= -128.8920 ZZZZ= -19.2287 XXXY= 0.0609 XXXZ= 0.0000 YYYX= 0.2252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8553 XXZZ= -23.9536 YYZZ= -23.9771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0221 N-N= 1.801886054780D+02 E-N=-1.836067297590D+03 KE= 6.203491068876D+02 Exact polarizability: 27.140 0.017 27.123 0.000 0.000 13.763 Approx polarizability: 55.804 0.182 55.614 0.000 0.000 20.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016579 -0.003700576 0.000000000 2 8 -0.000182248 0.001458580 0.000000000 3 8 -0.000103490 0.000968810 0.000000000 4 8 0.000269159 0.001273185 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700576 RMS 0.001241570 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. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1886054780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 180.1886054780 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. Keep R1 integrals in memory in canonical form, NReq= 2792548. SCF Done: E(RB+HF-LYP) = -623.759254319 A.U. after 9 cycles Convg = 0.9828D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 2594578. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 22.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18140 -19.23905 -19.23862 -19.23786 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17401 -6.17397 -1.21137 -1.08396 Alpha occ. eigenvalues -- -1.08286 -0.64215 -0.55511 -0.53449 -0.53323 Alpha occ. eigenvalues -- -0.42134 -0.42033 -0.39608 -0.39435 -0.34760 Alpha virt. eigenvalues -- -0.10862 -0.09818 0.14580 0.14672 0.23477 Alpha virt. eigenvalues -- 0.26554 0.34377 0.34514 0.60267 0.60284 Alpha virt. eigenvalues -- 0.72637 0.75247 0.75610 0.89636 0.89901 Alpha virt. eigenvalues -- 0.92491 0.94015 0.94068 0.98741 1.03036 Alpha virt. eigenvalues -- 1.10240 1.10324 1.23485 1.38107 1.38143 Alpha virt. eigenvalues -- 1.69657 1.70992 1.71143 1.72555 1.73762 Alpha virt. eigenvalues -- 1.73963 1.77348 1.90080 2.02863 2.02998 Alpha virt. eigenvalues -- 2.23562 2.23727 2.56695 2.75211 2.75425 Alpha virt. eigenvalues -- 3.48344 3.74446 3.74627 3.88666 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627337 0.396195 0.395013 0.394416 2 O 0.396195 8.081148 -0.045312 -0.045347 3 O 0.395013 -0.045312 8.092969 -0.045406 4 O 0.394416 -0.045347 -0.045406 8.099426 Mulliken atomic charges: 1 1 S 1.187038 2 O -0.386685 3 O -0.397265 4 O -0.403088 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.187038 2 O -0.386685 3 O -0.397265 4 O -0.403088 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.557688 2 O -0.506094 3 O -0.521458 4 O -0.530136 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.557688 2 O -0.506094 3 O -0.521458 4 O -0.530136 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.8438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1307 Z= 0.0000 Tot= 0.1307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2130 YY= -31.1515 ZZ= -24.8372 XY= -0.0577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1458 YY= -2.0843 ZZ= 4.2301 XY= -0.0577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2041 YYY= -0.7708 ZZZ= 0.0000 XYY= 2.2040 XXY= 1.3013 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0492 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.7974 YYYY= -128.5091 ZZZZ= -19.2287 XXXY= -0.0547 XXXZ= 0.0000 YYYX= -0.2177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.9421 XXZZ= -23.9758 YYZZ= -23.9550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0197 N-N= 1.801886054780D+02 E-N=-1.836067295551D+03 KE= 6.203491050293D+02 Exact polarizability: 27.121 -0.019 27.142 0.000 0.000 13.763 Approx polarizability: 55.607 -0.189 55.810 0.000 0.000 20.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016718 0.003614464 0.000000000 2 8 0.000205149 -0.001419478 0.000000000 3 8 0.000083273 -0.000914235 0.000000000 4 8 -0.000305139 -0.001280751 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614464 RMS 0.001214421 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. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1886054780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 180.1886054780 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. Keep R1 integrals in memory in canonical form, NReq= 2792548. SCF Done: E(RB+HF-LYP) = -623.759230190 A.U. after 7 cycles Convg = 0.5510D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 2594578. 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 22.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18141 -19.23852 -19.23851 -19.23850 -8.21122 Alpha occ. eigenvalues -- -6.17660 -6.17400 -6.17400 -1.21137 -1.08342 Alpha occ. eigenvalues -- -1.08340 -0.64214 -0.55511 -0.53386 -0.53386 Alpha occ. eigenvalues -- -0.42084 -0.42084 -0.39522 -0.39521 -0.34761 Alpha virt. eigenvalues -- -0.10866 -0.09815 0.14624 0.14629 0.23454 Alpha virt. eigenvalues -- 0.26579 0.34443 0.34445 0.60275 0.60275 Alpha virt. eigenvalues -- 0.72653 0.75420 0.75423 0.89769 0.89770 Alpha virt. eigenvalues -- 0.92491 0.94043 0.94049 0.98732 1.03032 Alpha virt. eigenvalues -- 1.10277 1.10286 1.23488 1.38123 1.38125 Alpha virt. eigenvalues -- 1.69657 1.71074 1.71074 1.72542 1.73863 Alpha virt. eigenvalues -- 1.73867 1.77343 1.90082 2.02927 2.02932 Alpha virt. eigenvalues -- 2.23642 2.23647 2.56696 2.75315 2.75321 Alpha virt. eigenvalues -- 3.48345 3.74532 3.74540 3.88666 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627317 0.395224 0.395174 0.395242 2 O 0.395224 8.091142 -0.045341 -0.045353 3 O 0.395174 -0.045341 8.091241 -0.045368 4 O 0.395242 -0.045353 -0.045368 8.091144 Mulliken atomic charges: 1 1 S 1.187043 2 O -0.395671 3 O -0.395706 4 O -0.395665 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.187043 2 O -0.395671 3 O -0.395706 4 O -0.395665 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.557696 2 O -0.519265 3 O -0.519179 4 O -0.519251 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.557696 2 O -0.519265 3 O -0.519179 4 O -0.519251 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.8438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= -0.0661 Tot= 0.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1823 YY= -31.1822 ZZ= -24.8373 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1151 YY= -2.1149 ZZ= 4.2300 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2040 YYY= -1.1687 ZZZ= -0.0799 XYY= 2.2040 XXY= 1.1686 XXZ= -0.0603 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6925 YYYY= -128.6999 ZZZZ= -19.2290 XXXY= 0.0031 XXXZ= -0.0233 YYYX= 0.0038 YYYZ= -0.0123 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8985 XXZZ= -23.9647 YYZZ= -23.9661 XXYZ= 0.0123 YYXZ= 0.0233 ZZXY= 0.0012 N-N= 1.801886054780D+02 E-N=-1.836067155799D+03 KE= 6.203490560877D+02 Exact polarizability: 27.131 -0.001 27.132 0.000 0.000 13.763 Approx polarizability: 55.705 -0.004 55.711 0.000 0.000 20.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011258 -0.000040219 -0.001515759 2 8 0.000014594 -0.000002370 0.000505222 3 8 -0.000012077 0.000029968 0.000505266 4 8 -0.000013774 0.000012621 0.000505271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515759 RMS 0.000505530 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 7.3172829363D-09 Isotropic polarizability= 22.68 Bohr**3. 1 2 3 1 0.271306D+02 2 -0.125709D-02 0.271320D+02 3 0.000000D+00 0.000000D+00 0.137633D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.7389506162D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 3 D= 2.8859863406D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0017720977D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.954888D+01 K= 2 block: 1 2 1 0.506478D+01 2 0.955147D+01 -0.505985D+01 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.263068D-03 0.767943D-03 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -6.5829 -0.6249 -0.0040 -0.0026 -0.0017 12.4936 Low frequencies --- 454.8451 497.2733 498.1169 Diagonal vibrational polarizability: 5.3394651 5.3268597 4.2511665 Diagonal vibrational hyperpolarizability: 14.3447407 7.5558855 0.0000000 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 -- 454.8449 497.2733 498.1168 Red. masses -- 22.8466 17.3059 17.3058 Frc consts -- 2.7848 2.5214 2.5299 IR Inten -- 32.6815 26.2503 26.2247 Raman Activ -- 0.0000 3.9881 3.9890 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.65 -0.29 0.03 0.00 -0.03 -0.29 0.00 2 8 0.00 0.00 -0.44 0.55 0.36 0.00 0.39 -0.17 0.00 3 8 0.00 0.00 -0.44 -0.32 0.10 0.00 0.14 0.70 0.00 4 8 0.00 0.00 -0.44 0.34 -0.51 0.00 -0.48 0.04 0.00 4 5 6 A' A' A' Frequencies -- 1022.8928 1351.4409 1351.5863 Red. masses -- 15.9949 20.6158 20.6162 Frc consts -- 9.8603 22.1842 22.1894 IR Inten -- 0.0000 168.4936 168.5178 Raman Activ -- 31.0500 5.4633 5.4626 Depolar (P) -- 0.0830 0.7500 0.7500 Depolar (U) -- 0.1532 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.53 0.10 0.00 -0.10 0.53 0.00 2 8 -0.20 0.54 0.00 -0.07 0.10 0.00 0.23 -0.64 0.00 3 8 0.57 -0.09 0.00 -0.64 0.09 0.00 0.23 -0.06 0.00 4 8 -0.37 -0.45 0.00 -0.35 -0.40 0.00 -0.26 -0.36 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 79.95682 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 180.93823 180.96952 361.90775 X -0.47319 0.88096 0.00000 Y 0.88096 0.47319 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47869 0.47861 0.23933 Rotational constants (GHZ): 9.97435 9.97263 4.98674 Zero-point vibrational energy 30960.3 (Joules/Mol) 7.39969 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 654.42 715.46 716.68 1471.71 1944.42 (Kelvin) 1944.63 Zero-point correction= 0.011792 (Hartree/Particle) Thermal correction to Energy= 0.015388 Thermal correction to Enthalpy= 0.016332 Thermal correction to Gibbs Free Energy= -0.014683 Sum of electronic and zero-point Energies= -623.747413 Sum of electronic and thermal Energies= -623.743818 Sum of electronic and thermal Enthalpies= -623.742874 Sum of electronic and thermal Free Energies= -623.773888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.656 10.424 65.276 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.051 Rotational 0.889 2.981 23.987 Vibrational 7.879 4.463 2.238 Vibration 1 0.813 1.350 0.781 Vibration 2 0.853 1.256 0.665 Vibration 3 0.854 1.254 0.663 Q Log10(Q) Ln(Q) Total Bot 0.567011D+07 6.753591 15.550719 Total V=0 0.150519D+13 12.177592 28.039942 Vib (Bot) 0.517774D-05 -5.285860 -12.171143 Vib (Bot) 1 0.375537D+00 -0.425347 -0.979397 Vib (Bot) 2 0.331308D+00 -0.479769 -1.104708 Vib (Bot) 3 0.330500D+00 -0.480829 -1.107149 Vib (V=0) 0.137449D+01 0.138140 0.318080 Vib (V=0) 1 0.112532D+01 0.051277 0.118070 Vib (V=0) 2 0.109980D+01 0.041315 0.095132 Vib (V=0) 3 0.109936D+01 0.041139 0.094727 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281021D+08 7.448738 17.151354 Rotational 0.389685D+05 4.590713 10.570508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003744 0.000000000 -0.000041497 2 8 0.000012826 0.000000000 -0.000009770 3 8 -0.000002695 0.000000000 0.000033437 4 8 -0.000006387 0.000000000 0.000017830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041497 RMS 0.000017029 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000004( 1) 0.000000( 5) -0.000041( 9) 2 O 0.000013( 2) 0.000000( 6) -0.000010( 10) 3 O -0.000003( 3) 0.000000( 7) 0.000033( 11) 4 O -0.000006( 4) 0.000000( 8) 0.000018( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000041497 RMS 0.000017029 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 1.03656 Y1 0.00000 0.15022 Z1 0.00008 0.00000 1.03694 X2 -0.08296 0.00000 -0.00008 0.07054 Y2 0.00000 -0.05016 0.00000 0.00000 0.01681 Z2 0.00000 0.00000 -0.60819 -0.00001 0.00000 X3 -0.47684 0.00000 0.22740 0.00633 0.00000 Y3 0.00000 -0.05008 0.00000 0.00000 0.01668 Z3 0.22744 0.00000 -0.21440 0.03715 0.00000 X4 -0.47676 0.00000 -0.22740 0.00609 0.00000 Y4 0.00000 -0.04999 0.00000 0.00000 0.01667 Z4 -0.22751 0.00000 -0.21435 -0.03707 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.63194 X3 -0.00596 0.49132 Y3 0.00000 0.00000 0.01671 Z3 -0.01185 -0.24293 0.00000 0.21093 X4 0.00598 -0.02082 0.00000 -0.02166 0.49149 Y4 0.00000 0.00000 0.01669 0.00000 0.00000 Z4 -0.01190 0.02150 0.00000 0.01532 0.24308 Y4 Z4 Y4 0.01663 Z4 0.00000 0.21093 Eigenvalues --- 0.16385 0.16440 0.19514 0.63334 1.57376 Eigenvalues --- 1.57416 Angle between quadratic step and forces= 35.85 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000000 -0.000009 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00001 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00006 -0.00004 0.00000 -0.00009 -0.00010 -0.00004 X2 -0.00004 0.00001 0.00000 0.00007 0.00007 0.00003 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.74637 -0.00001 0.00000 -0.00010 -0.00011 2.74627 X3 2.37826 0.00000 0.00000 0.00008 0.00007 2.37833 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -1.37327 0.00003 0.00000 0.00016 0.00015 -1.37312 X4 -2.37826 -0.00001 0.00000 -0.00010 -0.00011 -2.37837 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.37321 0.00002 0.00000 0.00006 0.00005 -1.37316 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-6.361519D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|O3S1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Sulfur Trioxide||0,1|S,0.0000114088 ,0.,0.0000302104|O,-0.0000214188,0.,1.4533177675|O,1.2585218112,0.,-0. 7267054854|O,-1.2585232099,0.,-0.7266727029||Version=x86-Win32-G03RevB .04|State=1-A'|HF=-623.7592056|RMSD=2.988e-009|RMSF=1.703e-005|Dipole= 0.0000493,0.,0.0001248|DipoleDeriv=1.9355927,0.,-0.000189,0.,0.8020186 ,0.,0.0000927,0.,1.935574,-0.4902856,0.,0.0001024,0.,-0.2673288,0.,-0. 0001631,0.,-0.800236,-0.7225961,0.,0.1342785,0.,-0.2673515,0.,0.134224 6,0.,-0.5676372,-0.722711,0.,-0.1341919,0.,-0.2673383,0.,-0.1341542,0. ,-0.5677008|Polar=27.1299512,0.,13.7632783,-0.0004857,0.,27.132652|Pol arDeriv=0.0002392,0.,-0.0004019,3.4715779,0.,-0.0001091,0.,0.0002369,0 .,0.,0.000292,0.,3.4724629,0.,0.001013,0.0001546,0.,-3.4697075,0.00023 14,0.,0.0003436,4.0634923,0.,-0.0005132,0.,-0.0000989,0.,0.,3.2453059, 0.,2.2769753,0.,1.3114856,-0.0004839,0.,15.0325954,12.0151676,0.,1.135 8569,-3.767488,0.,2.9742218,0.,2.810138,0.,0.,-1.6227618,0.,-2.8748949 ,0.,-0.6562623,4.5208838,0.,-5.7815911,-12.0156382,0.,-1.1357986,-3.76 75821,0.,-2.9735996,0.,-2.810276,0.,0.,-1.622836,0.,-2.8745434,0.,-0.6 562363,-4.5205545,0.,-5.7812968|HyperPolar=0.0026264,0.,0.0005174,0.,1 0.8109987,0.,0.0006255,0.0015352,0.,-10.8073009|PG=CS [SG(O3S1)]|NImag =0||1.03655681,0.,0.15022305,0.00007630,0.,1.03693581,-0.08296483,0.,- 0.00007600,0.07054432,0.,-0.05015706,0.,0.,0.01680774,-0.00000133,0.,- 0.60818846,-0.00001059,0.,0.63194485,-0.47683687,0.,0.22739562,0.00633 481,0.,-0.00596447,0.49132261,0.,-0.05007778,0.,0.,0.01667908,0.,0.,0. 01670784,0.22743533,0.,-0.21439798,0.03715487,0.,-0.01185392,-0.242934 17,0.,0.21093083,-0.47675511,0.,-0.22739592,0.00608569,0.,0.00597639,- 0.02082055,0.,-0.02165604,0.49148997,0.,-0.04998821,0.,0.,0.01667023,0 .,0.,0.01669086,0.,0.,0.01662711,-0.22751030,0.,-0.21434936,-0.0370682 8,0.,-0.01190247,0.02150301,0.,0.01532107,0.24307556,0.,0.21093077||0. 00000374,0.,0.00004150,-0.00001283,0.,0.00000977,0.00000269,0.,-0.0000 3344,0.00000639,0.,-0.00001783|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:23:32 2010.