Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3396. 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 15-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; ------------------------------ 1,2,4-Thiadiazole (Azosulfime) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.85497 0.00001 -0.77155 N -0.85491 -0.00007 0.91038 C 0.4015 -0.00001 1.29165 N 1.41607 0.00004 0.36602 C 0.87651 0.00003 -0.82388 H 1.44494 0.00006 -1.74721 H 0.63842 -0.00004 2.3506 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 -0.854973 0.000006 -0.771546 2 7 0 -0.854912 -0.000067 0.910377 3 6 0 0.401502 -0.000012 1.291649 4 7 0 1.416070 0.000039 0.366015 5 6 0 0.876514 0.000026 -0.823882 6 1 0 1.444941 0.000058 -1.747206 7 1 0 0.638421 -0.000044 2.350601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.681923 0.000000 3 C 2.415679 1.312992 0.000000 4 N 2.540015 2.335313 1.373370 0.000000 5 C 1.732278 2.450610 2.168204 1.306512 0.000000 6 H 2.498302 3.514552 3.213006 2.113419 1.084268 7 H 3.460929 2.074678 1.085131 2.131506 3.183399 6 7 6 H 0.000000 7 H 4.176421 0.000000 Stoichiometry C2H2N2S Framework group C1[X(C2H2N2S)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.150114 -0.059161 -0.000009 2 7 0 -0.039403 -1.248242 0.000021 3 6 0 -1.197332 -0.629252 -0.000011 4 7 0 -1.260015 0.742686 -0.000011 5 6 0 -0.037040 1.202367 0.000018 6 1 0 0.214066 2.257157 0.000026 7 1 0 -2.113736 -1.210382 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7082562 5.8363323 3.4943771 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 2.173400268705 -0.111797710460 -0.000017029169 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 2.173400268705 -0.111797710460 -0.000017029169 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 2.173400268705 -0.111797710460 -0.000017029169 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 2.173400268705 -0.111797710460 -0.000017029169 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 2.173400268705 -0.111797710460 -0.000017029169 0.6500000000D+00 0.1000000000D+01 Atom N2 Shell 6 S 6 bf 20 - 20 -0.074461186124 -2.358835833586 0.000039510633 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 7 SP 3 bf 21 - 24 -0.074461186124 -2.358835833586 0.000039510633 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 8 SP 1 bf 25 - 28 -0.074461186124 -2.358835833586 0.000039510633 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 9 D 1 bf 29 - 34 -0.074461186124 -2.358835833586 0.000039510633 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 -2.262629164720 -1.189114659650 -0.000019870170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 11 SP 3 bf 36 - 39 -2.262629164720 -1.189114659650 -0.000019870170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 12 SP 1 bf 40 - 43 -2.262629164720 -1.189114659650 -0.000019870170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 -2.262629164720 -1.189114659650 -0.000019870170 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 14 S 6 bf 50 - 50 -2.381082624289 1.403473703398 -0.000020442197 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 15 SP 3 bf 51 - 54 -2.381082624289 1.403473703398 -0.000020442197 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 16 SP 1 bf 55 - 58 -2.381082624289 1.403473703398 -0.000020442197 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 17 D 1 bf 59 - 64 -2.381082624289 1.403473703398 -0.000020442197 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -0.069994544326 2.272144614103 0.000034747845 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 -0.069994544326 2.272144614103 0.000034747845 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 -0.069994544326 2.272144614103 0.000034747845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -0.069994544326 2.272144614103 0.000034747845 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 0.404527055207 4.265409436371 0.000048989067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 0.404527055207 4.265409436371 0.000048989067 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -3.994382427316 -2.287290884404 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -3.994382427316 -2.287290884404 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.1402809434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -585.087285636 A.U. after 15 cycles Convg = 0.5225D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 20 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 133 with in-core refinement. Isotropic polarizability for W= 0.000000 42.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.94872 -14.37165 -14.35750 -10.27392 -10.26454 Alpha occ. eigenvalues -- -8.00863 -5.97326 -5.96857 -5.96551 -1.01848 Alpha occ. eigenvalues -- -0.88773 -0.78578 -0.63022 -0.60077 -0.51230 Alpha occ. eigenvalues -- -0.45672 -0.44275 -0.39460 -0.32670 -0.31429 Alpha occ. eigenvalues -- -0.29237 -0.28718 Alpha virt. eigenvalues -- -0.05258 -0.00729 0.03038 0.07722 0.11896 Alpha virt. eigenvalues -- 0.15764 0.21527 0.24688 0.30381 0.33880 Alpha virt. eigenvalues -- 0.34286 0.36299 0.40994 0.52245 0.55466 Alpha virt. eigenvalues -- 0.56296 0.57528 0.60555 0.65123 0.66305 Alpha virt. eigenvalues -- 0.73302 0.75787 0.78339 0.81011 0.81389 Alpha virt. eigenvalues -- 0.82698 0.86650 0.88433 0.90523 0.96460 Alpha virt. eigenvalues -- 0.99889 1.00652 1.09643 1.19535 1.34782 Alpha virt. eigenvalues -- 1.37012 1.40342 1.41624 1.51380 1.70674 Alpha virt. eigenvalues -- 1.70840 1.83182 1.87147 1.90048 2.06125 Alpha virt. eigenvalues -- 2.21677 2.24760 2.25318 2.32805 2.35393 Alpha virt. eigenvalues -- 2.45209 2.53236 2.53941 2.68104 2.91147 Alpha virt. eigenvalues -- 2.94439 3.77349 3.91273 3.92176 4.15731 Alpha virt. eigenvalues -- 4.21921 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.94872 -14.37165 -14.35750 -10.27392 -10.26454 1 1 S 1S 0.99611 0.00000 0.00000 -0.00001 -0.00001 2 2S 0.01487 -0.00001 -0.00001 -0.00001 -0.00004 3 2PX -0.00009 0.00003 -0.00001 0.00001 0.00001 4 2PY 0.00000 0.00004 0.00001 0.00003 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02418 0.00006 0.00013 0.00005 -0.00052 7 3PX 0.00015 -0.00021 0.00008 -0.00024 -0.00002 8 3PY 0.00002 -0.00026 -0.00004 -0.00005 -0.00019 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00276 -0.00028 -0.00041 0.00407 0.00120 11 4PX -0.00006 0.00014 0.00016 -0.00195 -0.00079 12 4PY 0.00002 0.00023 -0.00011 0.00126 0.00018 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00849 0.00013 -0.00009 -0.00012 0.00022 15 5YY 0.00851 0.00012 -0.00009 -0.00012 0.00004 16 5ZZ 0.00852 0.00002 -0.00004 -0.00015 -0.00007 17 5XY -0.00001 0.00014 0.00003 0.00016 0.00012 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 N 1S 0.00000 0.99278 0.00033 0.00010 -0.00018 21 2S 0.00003 0.03452 -0.00001 0.00031 0.00005 22 2PX 0.00003 -0.00031 0.00002 0.00002 0.00026 23 2PY 0.00001 0.00155 -0.00006 0.00005 -0.00005 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00062 0.00368 -0.00007 -0.00321 0.00032 26 3PX -0.00012 -0.00029 0.00013 0.00024 -0.00012 27 3PY 0.00040 -0.00067 0.00007 -0.00108 -0.00063 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00003 -0.00790 -0.00003 0.00015 -0.00031 30 4YY -0.00006 -0.00809 -0.00005 0.00025 -0.00018 31 4ZZ -0.00003 -0.00811 -0.00005 0.00019 0.00017 32 4XY -0.00011 -0.00016 0.00005 0.00001 0.00012 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 C 1S 0.00001 0.00005 0.00003 -0.00021 0.99271 36 2S -0.00004 0.00041 0.00037 -0.00023 0.04880 37 2PX -0.00004 0.00008 -0.00002 0.00002 0.00056 38 2PY 0.00003 -0.00004 0.00021 0.00002 0.00034 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00076 -0.00030 -0.00018 0.00186 -0.00888 41 3PX -0.00046 -0.00033 0.00031 0.00207 0.00001 42 3PY -0.00023 0.00071 -0.00036 0.00093 -0.00008 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00004 -0.00036 0.00001 0.00009 -0.00914 45 4YY 0.00003 -0.00001 -0.00022 0.00020 -0.00913 46 4ZZ 0.00003 0.00000 -0.00002 -0.00006 -0.00980 47 4XY 0.00005 0.00018 -0.00004 0.00007 -0.00014 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 N 1S -0.00001 -0.00033 0.99275 -0.00021 -0.00011 51 2S -0.00007 0.00002 0.03464 -0.00001 0.00011 52 2PX -0.00004 -0.00004 0.00138 -0.00020 -0.00001 53 2PY -0.00001 0.00004 -0.00076 -0.00002 0.00022 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00038 -0.00052 0.00379 0.00035 -0.00016 56 3PX 0.00010 0.00006 -0.00037 -0.00046 -0.00088 57 3PY -0.00008 0.00023 0.00039 0.00036 0.00007 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00003 0.00003 -0.00791 -0.00036 -0.00019 60 4YY 0.00000 -0.00004 -0.00801 -0.00023 -0.00047 61 4ZZ -0.00006 -0.00001 -0.00818 0.00011 0.00017 62 4XY -0.00001 0.00005 0.00012 -0.00004 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 65 5 C 1S 0.00001 -0.00001 0.00004 0.99280 0.00020 66 2S 0.00013 -0.00001 0.00041 0.04930 -0.00004 67 2PX 0.00008 0.00003 -0.00010 -0.00013 -0.00013 68 2PY -0.00005 0.00004 0.00001 -0.00058 0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00011 0.00005 -0.00022 -0.01183 0.00034 71 3PX 0.00002 -0.00006 0.00059 -0.00091 -0.00088 72 3PY -0.00017 -0.00022 -0.00022 0.00184 -0.00113 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00002 -0.00002 -0.00037 -0.00907 0.00016 75 4YY -0.00003 -0.00003 -0.00010 -0.00925 0.00008 76 4ZZ -0.00001 -0.00003 -0.00002 -0.00961 -0.00001 77 4XY 0.00008 0.00000 -0.00022 0.00030 0.00012 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00001 0.00003 0.00005 -0.00044 0.00010 81 2S 0.00000 0.00009 0.00001 0.00138 0.00058 82 7 H 1S -0.00004 0.00004 0.00003 0.00011 -0.00042 83 2S -0.00012 -0.00001 -0.00001 0.00086 0.00190 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -8.00863 -5.97326 -5.96857 -5.96551 -1.01848 1 1 S 1S -0.27976 -0.00065 -0.00210 0.00000 0.02528 2 2S 1.02211 0.00233 0.00784 0.00000 -0.11438 3 2PX -0.00710 0.21594 0.96668 0.00005 0.04498 4 2PY -0.00054 0.96663 -0.21609 -0.00001 0.00705 5 2PZ 0.00000 0.00000 -0.00005 0.99131 0.00000 6 3S 0.07795 -0.00026 0.00025 0.00000 0.22204 7 3PX -0.00270 0.00764 0.03187 0.00000 -0.09835 8 3PY -0.00037 0.03197 -0.00676 0.00000 -0.01330 9 3PZ 0.00000 0.00000 0.00000 0.02897 0.00000 10 4S -0.01445 -0.00127 -0.00796 0.00000 0.00608 11 4PX 0.00112 -0.00140 -0.00435 0.00000 0.01919 12 4PY -0.00043 -0.00716 0.00131 0.00000 0.00032 13 4PZ 0.00000 0.00000 0.00000 -0.00835 0.00000 14 5XX -0.01672 -0.00068 -0.00258 0.00000 0.02021 15 5YY -0.01666 -0.00040 -0.00084 0.00000 0.00301 16 5ZZ -0.01775 0.00019 0.00061 0.00000 -0.01616 17 5XY 0.00028 -0.00254 0.00040 0.00000 0.00681 18 5XZ 0.00000 0.00000 0.00000 -0.00059 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 20 2 N 1S 0.00007 -0.00005 -0.00023 0.00000 -0.10647 21 2S 0.00075 -0.00129 -0.00134 0.00000 0.21546 22 2PX -0.00017 0.00022 0.00018 0.00000 -0.03284 23 2PY -0.00008 0.00008 0.00013 0.00000 0.09830 24 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 25 3S -0.00525 0.00617 0.00844 0.00000 0.21868 26 3PX 0.00012 0.00240 0.00084 0.00000 -0.00957 27 3PY -0.00382 0.00590 0.00394 0.00000 0.05069 28 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 29 4XX -0.00020 0.00081 -0.00066 0.00000 0.00055 30 4YY -0.00035 0.00040 0.00040 0.00000 0.00508 31 4ZZ 0.00059 -0.00082 -0.00097 0.00000 -0.01172 32 4XY -0.00024 0.00088 0.00041 0.00000 -0.00139 33 4XZ 0.00000 0.00000 0.00000 -0.00037 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00051 0.00000 35 3 C 1S -0.00010 0.00000 0.00005 0.00000 -0.10459 36 2S -0.00051 0.00022 0.00029 0.00000 0.20276 37 2PX 0.00016 -0.00030 -0.00047 0.00000 0.08531 38 2PY -0.00032 -0.00006 0.00032 0.00000 0.04889 39 2PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 40 3S 0.00601 -0.00657 -0.00306 0.00000 0.05056 41 3PX 0.00482 -0.00325 -0.00282 0.00000 -0.01112 42 3PY 0.00300 -0.00510 -0.00076 0.00000 -0.00627 43 3PZ 0.00000 0.00000 0.00000 0.00065 0.00000 44 4XX 0.00011 -0.00030 -0.00016 0.00000 0.00523 45 4YY -0.00006 -0.00038 0.00022 0.00000 0.00695 46 4ZZ -0.00025 0.00004 -0.00001 0.00000 -0.01504 47 4XY -0.00008 0.00012 -0.00016 0.00000 -0.00050 48 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 50 4 N 1S 0.00005 -0.00021 0.00014 0.00000 -0.11609 51 2S 0.00015 -0.00087 0.00069 0.00000 0.23538 52 2PX 0.00018 0.00002 -0.00022 0.00000 0.09356 53 2PY 0.00016 0.00016 -0.00016 0.00000 -0.05823 54 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 55 3S -0.00205 0.00737 -0.00547 0.00000 0.22358 56 3PX -0.00015 0.00132 -0.00244 0.00000 0.04020 57 3PY 0.00054 -0.00372 0.00158 0.00000 -0.02829 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00028 -0.00036 -0.00014 0.00000 0.00167 60 4YY -0.00002 -0.00002 0.00030 0.00000 0.00139 61 4ZZ 0.00014 -0.00053 0.00027 0.00000 -0.01211 62 4XY 0.00001 0.00002 0.00022 0.00000 -0.00293 63 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 65 5 C 1S -0.00008 -0.00013 -0.00004 0.00000 -0.08361 66 2S 0.00031 0.00041 -0.00155 0.00000 0.15766 67 2PX -0.00055 -0.00040 0.00046 0.00000 -0.06002 68 2PY 0.00028 0.00047 -0.00030 0.00000 -0.07265 69 2PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 70 3S 0.00054 -0.00114 0.00722 0.00000 0.08245 71 3PX 0.00041 -0.00123 0.00014 0.00000 0.01525 72 3PY 0.00300 0.00191 -0.00926 0.00000 -0.00899 73 3PZ 0.00000 0.00000 0.00000 0.00062 0.00000 74 4XX -0.00052 -0.00107 0.00046 0.00000 0.00594 75 4YY -0.00055 -0.00031 0.00112 0.00000 0.00366 76 4ZZ 0.00017 0.00007 -0.00057 0.00000 -0.01201 77 4XY 0.00036 0.00076 -0.00076 0.00000 0.00642 78 4XZ 0.00000 0.00000 0.00000 -0.00036 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00044 0.00000 80 6 H 1S -0.00030 -0.00026 0.00018 0.00000 0.02019 81 2S -0.00110 0.00079 0.00380 0.00000 -0.00206 82 7 H 1S 0.00029 -0.00024 -0.00012 0.00000 0.02645 83 2S 0.00184 -0.00149 -0.00075 0.00000 -0.00454 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.88773 -0.78578 -0.63022 -0.60077 -0.51230 1 1 S 1S 0.02241 0.05272 0.03631 0.00801 0.01095 2 2S -0.10156 -0.23806 -0.16366 -0.03660 -0.05133 3 2PX 0.02597 0.02927 -0.01431 -0.01931 -0.06385 4 2PY 0.03911 -0.03171 0.01198 -0.11038 0.10514 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.20548 0.50382 0.36638 0.07959 0.10739 7 3PX -0.05815 -0.07232 0.03145 0.04730 0.15994 8 3PY -0.08708 0.07225 -0.03021 0.27067 -0.26415 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.03152 0.13152 0.15772 0.04335 0.11066 11 4PX 0.01146 0.00683 0.00463 0.00478 0.01771 12 4PY 0.01470 0.00097 0.00006 0.02647 -0.03914 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00687 -0.00157 -0.00677 -0.01173 -0.03173 15 5YY 0.00578 0.01271 -0.00537 0.00415 0.02211 16 5ZZ -0.01181 -0.01825 -0.00349 0.00243 0.00406 17 5XY 0.03123 -0.01780 0.00438 -0.04794 0.04155 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 N 1S -0.13761 0.04215 0.06537 0.05117 -0.03510 21 2S 0.28904 -0.09171 -0.14542 -0.11197 0.07880 22 2PX -0.01480 0.15572 0.14123 -0.18933 0.21080 23 2PY 0.08920 0.00520 0.02047 -0.04926 -0.10876 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.30219 -0.09159 -0.16560 -0.16665 0.13611 26 3PX 0.00152 0.04826 0.04102 -0.07531 0.09380 27 3PY 0.04216 -0.00134 0.00915 -0.02657 -0.05231 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00097 -0.00336 0.00078 0.00766 0.01089 30 4YY 0.00009 0.00618 0.00783 -0.00391 -0.01482 31 4ZZ -0.01098 0.00277 0.00273 0.00261 0.00330 32 4XY 0.00518 0.01509 0.00688 -0.01219 0.01805 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 C 1S -0.01812 0.11717 -0.03640 -0.10434 0.00206 36 2S 0.03693 -0.24321 0.07807 0.22264 -0.00788 37 2PX 0.10643 -0.02029 -0.16212 -0.12744 -0.25442 38 2PY -0.15063 0.01065 0.21017 -0.11565 -0.05572 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.01977 -0.14790 0.07190 0.22501 0.00939 41 3PX -0.00558 0.01285 -0.03596 -0.04473 -0.10180 42 3PY -0.00026 0.00910 0.04398 -0.02512 -0.03737 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.01758 0.00173 -0.00937 0.00011 0.00089 45 4YY -0.01989 -0.00201 0.01001 -0.00576 0.00197 46 4ZZ -0.00245 0.01354 -0.00326 -0.00868 0.00310 47 4XY -0.01094 0.00591 0.00790 0.00504 -0.00012 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 N 1S 0.13704 0.03610 -0.02944 0.05558 -0.04404 51 2S -0.28788 -0.07746 0.06526 -0.12569 0.09493 52 2PX -0.09856 0.05529 -0.13888 -0.09582 -0.13877 53 2PY 0.00882 0.10562 -0.24228 -0.08842 0.11065 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.28782 -0.08649 0.08050 -0.13321 0.17133 56 3PX -0.03503 0.01133 -0.04060 -0.02084 -0.05937 57 3PY 0.01199 0.03771 -0.07581 -0.01987 0.04591 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00111 0.01243 -0.01426 -0.00261 -0.01313 60 4YY 0.00658 -0.01102 0.01088 0.01163 0.00254 61 4ZZ 0.01037 0.00221 -0.00156 0.00198 0.00252 62 4XY -0.00418 0.00359 -0.00907 0.00161 0.02008 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.07845 -0.09894 0.10857 -0.05582 0.00457 66 2S -0.15849 0.20000 -0.22909 0.11262 -0.00782 67 2PX 0.12879 0.08720 0.08820 0.24326 -0.07569 68 2PY 0.02362 -0.03215 -0.14788 0.07811 0.27879 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.07192 0.17604 -0.22427 0.13681 -0.04122 71 3PX -0.00574 0.03128 0.00993 0.08789 -0.02424 72 3PY -0.00813 -0.00994 -0.04537 0.02743 0.13293 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00954 -0.00026 0.00333 -0.00839 0.00356 75 4YY 0.00306 0.00517 0.00004 0.01039 -0.00262 76 4ZZ 0.01012 -0.00943 0.01050 -0.00233 0.00129 77 4XY -0.01242 -0.01072 -0.00486 -0.00799 0.00386 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.03011 0.06197 -0.14601 0.11208 0.12950 81 2S -0.00184 0.00997 -0.05948 0.05107 0.06907 82 7 H 1S 0.00675 -0.07037 0.04134 0.16398 0.12268 83 2S -0.00248 -0.00763 0.01701 0.07009 0.06589 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45672 -0.44275 -0.39460 -0.32670 -0.31429 1 1 S 1S -0.01995 0.00000 0.02213 0.01093 0.00000 2 2S 0.09039 0.00000 -0.10487 -0.04753 0.00001 3 2PX 0.05822 0.00000 -0.18191 -0.02863 0.00001 4 2PY 0.02470 0.00000 -0.03262 0.11619 -0.00002 5 2PZ -0.00001 -0.11531 0.00000 0.00002 0.11860 6 3S -0.20895 0.00000 0.22098 0.12623 -0.00003 7 3PX -0.14662 0.00000 0.47414 0.07464 -0.00003 8 3PY -0.06489 0.00000 0.08600 -0.31636 0.00006 9 3PZ 0.00001 0.29578 -0.00001 -0.00006 -0.31594 10 4S -0.15405 -0.00001 0.25437 0.04416 -0.00001 11 4PX -0.03149 0.00000 0.13645 0.06310 -0.00002 12 4PY -0.00496 0.00000 0.04506 -0.06043 0.00001 13 4PZ 0.00000 0.11247 0.00000 -0.00003 -0.16221 14 5XX 0.00364 0.00000 -0.01968 0.02800 -0.00001 15 5YY 0.01819 0.00000 -0.02049 -0.04286 0.00001 16 5ZZ -0.01046 0.00000 0.02133 0.00875 0.00000 17 5XY 0.02189 0.00000 -0.00239 0.03688 -0.00001 18 5XZ 0.00000 -0.03871 0.00000 0.00000 0.01422 19 5YZ 0.00000 -0.00106 0.00000 0.00001 0.03908 20 2 N 1S -0.01829 0.00000 -0.00043 0.08955 -0.00002 21 2S 0.03699 0.00000 0.00557 -0.19309 0.00004 22 2PX 0.11242 0.00000 -0.27957 -0.03678 0.00001 23 2PY 0.10640 0.00000 -0.03102 0.39566 -0.00009 24 2PZ 0.00001 0.25830 0.00000 -0.00007 -0.33830 25 3S 0.11147 0.00001 -0.01830 -0.36889 0.00007 26 3PX 0.04509 0.00000 -0.13349 -0.02678 0.00001 27 3PY 0.06442 0.00000 -0.02363 0.25833 -0.00006 28 3PZ 0.00000 0.15300 0.00000 -0.00005 -0.25076 29 4XX -0.01085 0.00000 0.00254 0.00327 0.00000 30 4YY 0.01044 0.00000 -0.00682 0.02928 -0.00001 31 4ZZ -0.00332 0.00000 0.00079 -0.00432 0.00000 32 4XY 0.00052 0.00000 -0.02017 -0.00664 0.00000 33 4XZ 0.00000 -0.00390 0.00000 0.00000 -0.00316 34 4YZ 0.00000 0.02291 0.00000 -0.00001 -0.02207 35 3 C 1S 0.00156 0.00000 -0.00378 -0.05409 0.00001 36 2S 0.00161 0.00000 0.01823 0.12925 -0.00003 37 2PX 0.09703 -0.00001 0.26892 0.05398 -0.00001 38 2PY 0.29721 0.00000 0.03740 -0.02174 0.00001 39 2PZ 0.00000 0.25244 0.00001 0.00000 -0.02159 40 3S -0.01280 0.00000 -0.00644 0.15077 -0.00003 41 3PX 0.01318 -0.00001 0.06851 0.03855 -0.00001 42 3PY 0.11284 0.00000 0.00263 0.04104 -0.00001 43 3PZ 0.00000 0.13383 0.00001 0.00000 -0.00369 44 4XX -0.00703 0.00000 -0.01410 0.01109 0.00000 45 4YY 0.00222 0.00000 0.00527 -0.01869 0.00000 46 4ZZ -0.00143 0.00000 -0.00166 -0.00299 0.00000 47 4XY -0.01224 0.00000 -0.02668 0.02495 -0.00001 48 4XZ 0.00000 0.01407 0.00000 0.00000 -0.01449 49 4YZ 0.00000 0.00865 0.00000 0.00001 0.02368 50 4 N 1S 0.00655 0.00000 -0.04570 0.05647 -0.00001 51 2S -0.01721 0.00000 0.09858 -0.11128 0.00002 52 2PX -0.18064 0.00000 -0.09849 0.19505 -0.00004 53 2PY -0.26831 0.00000 0.00303 -0.00717 -0.00001 54 2PZ 0.00000 0.27413 0.00001 0.00008 0.37391 55 3S 0.00290 -0.00001 0.20838 -0.34903 0.00007 56 3PX -0.05193 0.00000 -0.04215 0.09229 -0.00002 57 3PY -0.09612 0.00000 0.00338 -0.00467 0.00000 58 3PZ 0.00000 0.14816 0.00001 0.00005 0.25282 59 4XX -0.01615 0.00000 -0.01607 0.01096 0.00000 60 4YY 0.01744 0.00000 0.00262 0.01110 0.00000 61 4ZZ -0.00044 0.00000 0.00006 0.00035 0.00000 62 4XY -0.00791 0.00000 -0.00112 -0.00320 0.00000 63 4XZ 0.00000 0.01926 0.00000 0.00000 0.02210 64 4YZ 0.00000 -0.01233 0.00000 0.00000 -0.00493 65 5 C 1S -0.01008 0.00000 0.04591 0.00473 0.00000 66 2S 0.01050 0.00000 -0.10316 -0.01084 0.00001 67 2PX 0.23274 -0.00001 -0.02918 -0.18557 0.00004 68 2PY 0.23868 -0.00002 0.15102 0.15492 -0.00004 69 2PZ 0.00001 0.23063 0.00001 0.00005 0.25409 70 3S 0.02255 0.00001 -0.16961 -0.02145 0.00001 71 3PX 0.09735 0.00000 -0.01353 -0.13597 0.00003 72 3PY 0.07398 -0.00001 0.08167 -0.00187 0.00000 73 3PZ 0.00001 0.13484 0.00001 0.00004 0.17466 74 4XX -0.01702 0.00000 0.00995 -0.01418 0.00000 75 4YY 0.02428 0.00000 -0.00666 0.01044 0.00000 76 4ZZ 0.00059 0.00000 0.00226 -0.00320 0.00000 77 4XY 0.00824 0.00000 0.00508 0.01384 0.00000 78 4XZ 0.00000 -0.00650 0.00000 0.00000 -0.02021 79 4YZ 0.00000 -0.01473 0.00000 0.00000 -0.00323 80 6 H 1S 0.19673 -0.00001 0.03173 0.09328 -0.00002 81 2S 0.16086 0.00000 0.03081 0.13888 -0.00003 82 7 H 1S -0.14603 0.00001 -0.17617 0.07885 -0.00002 83 2S -0.11455 0.00000 -0.17419 0.08556 -0.00002 21 22 23 24 25 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.29237 -0.28718 -0.05258 -0.00729 0.03038 1 1 S 1S -0.00495 0.00000 0.00000 -0.00860 0.00000 2 2S 0.01739 0.00000 0.00000 0.03721 0.00001 3 2PX -0.10006 -0.00001 0.00000 -0.04262 -0.00001 4 2PY 0.02803 0.00000 0.00000 -0.16535 -0.00001 5 2PZ 0.00001 -0.18753 0.12863 0.00000 0.00712 6 3S -0.06755 0.00000 0.00000 -0.10422 -0.00002 7 3PX 0.27410 0.00003 -0.00001 0.12147 0.00002 8 3PY -0.07565 0.00000 -0.00001 0.46430 0.00002 9 3PZ -0.00002 0.50401 -0.36393 -0.00001 -0.02167 10 4S 0.00437 0.00000 0.00003 -0.12546 -0.00005 11 4PX 0.11718 0.00001 -0.00002 0.22022 0.00005 12 4PY -0.08608 -0.00001 -0.00001 0.91458 0.00006 13 4PZ -0.00001 0.26283 -0.33863 -0.00001 -0.02032 14 5XX -0.02212 0.00000 0.00000 0.01327 0.00000 15 5YY 0.01031 0.00000 -0.00001 0.01724 0.00001 16 5ZZ 0.00180 0.00000 0.00001 -0.02885 -0.00001 17 5XY -0.01395 0.00000 0.00000 0.15978 0.00001 18 5XZ 0.00000 -0.00562 -0.06464 0.00000 -0.00209 19 5YZ 0.00000 0.03668 0.00963 -0.00001 0.08274 20 2 N 1S -0.02668 0.00000 0.00000 -0.07128 -0.00001 21 2S 0.05225 0.00000 0.00000 0.12085 0.00001 22 2PX 0.08117 0.00000 -0.00001 0.24974 0.00002 23 2PY -0.30218 -0.00002 0.00000 0.17246 0.00001 24 2PZ 0.00002 -0.23031 0.33675 0.00002 -0.27009 25 3S 0.06035 0.00000 -0.00001 0.77744 0.00008 26 3PX 0.08385 0.00000 -0.00002 0.33065 0.00003 27 3PY -0.20629 -0.00001 0.00000 0.24890 0.00002 28 3PZ 0.00001 -0.16646 0.36630 0.00002 -0.36403 29 4XX 0.00524 0.00000 0.00000 -0.03338 0.00000 30 4YY -0.02279 0.00000 0.00000 -0.00066 0.00000 31 4ZZ 0.00359 0.00000 0.00000 -0.01583 0.00000 32 4XY 0.00034 0.00000 0.00000 0.00794 0.00000 33 4XZ 0.00000 0.01893 -0.00109 0.00000 -0.02599 34 4YZ 0.00000 -0.00967 0.00897 0.00000 -0.00705 35 3 C 1S -0.01684 0.00000 0.00000 0.00920 0.00000 36 2S 0.04192 0.00001 0.00000 -0.02402 -0.00001 37 2PX -0.04804 0.00001 0.00000 -0.05699 0.00000 38 2PY 0.15386 0.00000 0.00000 0.09504 0.00001 39 2PZ 0.00001 -0.32520 -0.21332 -0.00004 0.44253 40 3S 0.07523 0.00001 0.00000 -0.07625 -0.00005 41 3PX 0.05163 0.00000 0.00000 -0.01610 0.00001 42 3PY -0.03531 -0.00001 0.00000 0.11483 0.00003 43 3PZ 0.00001 -0.21948 -0.22162 -0.00005 0.58179 44 4XX -0.01530 0.00000 0.00000 0.01923 0.00000 45 4YY 0.01425 0.00000 0.00000 -0.01110 0.00000 46 4ZZ -0.00074 0.00000 0.00000 -0.00209 0.00000 47 4XY 0.01168 0.00000 0.00000 0.00933 0.00000 48 4XZ 0.00000 -0.00832 0.01988 0.00000 -0.01144 49 4YZ 0.00000 0.00279 -0.01997 0.00000 -0.01602 50 4 N 1S 0.05976 0.00000 0.00000 -0.00046 0.00000 51 2S -0.12100 0.00000 0.00000 0.00340 0.00000 52 2PX 0.37234 0.00002 0.00000 0.13405 0.00002 53 2PY -0.30116 -0.00001 0.00000 0.03542 0.00000 54 2PZ 0.00000 -0.08574 -0.20821 0.00003 -0.41829 55 3S -0.20116 0.00000 -0.00001 0.06154 0.00004 56 3PX 0.25479 0.00002 0.00000 0.18497 0.00003 57 3PY -0.21059 -0.00001 0.00000 0.05006 0.00001 58 3PZ 0.00000 -0.07235 -0.24079 0.00003 -0.53167 59 4XX 0.01956 0.00000 0.00000 0.00100 0.00000 60 4YY 0.00883 0.00000 0.00000 0.00474 0.00000 61 4ZZ -0.00616 0.00000 0.00000 -0.00458 0.00000 62 4XY -0.01682 0.00000 0.00000 0.00268 0.00000 63 4XZ 0.00000 0.00375 0.00968 0.00000 -0.00946 64 4YZ 0.00000 0.01509 0.02387 0.00000 -0.00795 65 5 C 1S -0.03318 0.00000 0.00000 0.05233 0.00000 66 2S 0.08254 0.00001 0.00000 -0.07904 0.00000 67 2PX -0.08372 -0.00001 0.00000 -0.16483 0.00000 68 2PY -0.02216 -0.00001 0.00000 0.09166 0.00000 69 2PZ -0.00001 0.22433 0.41479 0.00000 0.20261 70 3S 0.07396 0.00000 0.00001 -0.67043 -0.00003 71 3PX 0.04692 0.00000 -0.00002 -0.09873 0.00003 72 3PY -0.00887 0.00000 -0.00001 0.16382 0.00001 73 3PZ -0.00001 0.17481 0.48877 0.00000 0.34196 74 4XX -0.01313 0.00000 0.00000 0.02180 0.00000 75 4YY 0.00848 0.00000 0.00000 -0.01118 0.00000 76 4ZZ -0.00275 0.00000 0.00000 0.00097 0.00000 77 4XY 0.02167 0.00000 0.00000 0.00580 0.00000 78 4XZ 0.00000 0.01554 0.00696 0.00000 0.03222 79 4YZ 0.00000 -0.00735 0.00876 0.00000 0.00214 80 6 H 1S 0.04636 0.00000 0.00000 -0.01876 0.00000 81 2S 0.04844 0.00000 0.00000 0.04496 -0.00001 82 7 H 1S -0.00482 0.00000 0.00000 0.06970 0.00001 83 2S -0.01240 0.00000 -0.00001 0.21655 0.00006 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.07722 0.11896 0.15764 0.21527 0.24688 1 1 S 1S -0.02809 -0.00752 0.00477 0.01796 -0.04846 2 2S 0.14679 0.04814 -0.04123 -0.04723 0.04617 3 2PX -0.10603 0.00012 -0.00744 -0.00588 -0.02235 4 2PY 0.03797 0.02624 -0.01722 0.06926 -0.00167 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.27274 -0.04665 -0.00709 0.32796 -1.13500 7 3PX 0.29971 -0.02528 0.03150 0.05579 0.08538 8 3PY -0.10901 -0.09329 0.06073 -0.24626 -0.00484 9 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 10 4S -1.21239 -0.68096 0.87149 -0.23989 2.02047 11 4PX 1.08251 0.73738 -0.71171 -0.54293 -0.84920 12 4PY -0.39399 -0.15377 -0.02459 0.11359 -0.00638 13 4PZ -0.00003 -0.00001 0.00003 -0.00001 0.00001 14 5XX 0.04588 0.07725 -0.02806 -0.11879 -0.14278 15 5YY 0.09973 -0.01966 -0.04124 0.12882 0.01114 16 5ZZ -0.11380 -0.04540 0.06541 0.00656 0.02324 17 5XY -0.03084 -0.03740 0.01652 0.03558 0.01003 18 5XZ -0.00001 0.00000 0.00001 0.00000 0.00001 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 N 1S -0.03880 -0.01312 0.00886 0.02884 0.07563 21 2S 0.06211 -0.00001 0.02575 -0.03895 -0.04598 22 2PX 0.11434 -0.03570 -0.08744 -0.01346 0.19533 23 2PY 0.21754 0.00810 -0.02149 0.05047 0.06637 24 2PZ 0.00001 0.00001 0.00000 0.00001 0.00000 25 3S 0.55350 0.24716 -0.46845 -0.45053 -1.90226 26 3PX 0.20763 0.00032 -0.29046 0.26455 0.47644 27 3PY 0.32930 0.01344 -0.30952 0.13377 -0.62855 28 3PZ 0.00001 0.00001 0.00001 0.00002 0.00002 29 4XX 0.00020 -0.01400 -0.00583 0.03679 0.01167 30 4YY -0.00514 0.00299 0.01013 -0.00337 -0.00411 31 4ZZ -0.01948 -0.01571 0.01824 -0.00684 0.06153 32 4XY -0.00746 0.00359 -0.00762 0.01848 -0.02782 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 C 1S -0.00019 0.07955 0.07578 0.02898 -0.06138 36 2S -0.00501 -0.15946 -0.14624 0.04310 -0.00781 37 2PX 0.05792 0.15889 0.24322 0.10056 0.16122 38 2PY -0.03100 -0.00785 0.21272 -0.18804 -0.00813 39 2PZ -0.00002 -0.00001 0.00000 0.00000 0.00001 40 3S 0.03116 -0.88730 -1.26702 -0.78609 1.62802 41 3PX 0.10599 0.53139 0.86862 0.10276 0.92423 42 3PY 0.20910 0.18945 0.57887 -1.25144 0.06809 43 3PZ -0.00003 -0.00002 -0.00001 0.00000 0.00003 44 4XX 0.01529 0.01067 0.00080 -0.01555 -0.00840 45 4YY -0.00983 0.01920 0.00053 0.02825 -0.02921 46 4ZZ -0.00725 -0.00884 0.00096 -0.00253 0.01862 47 4XY 0.00108 0.00649 -0.00456 0.00359 0.02130 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 N 1S -0.00785 -0.03405 0.00953 -0.13247 0.00230 51 2S 0.00001 0.07927 -0.00437 0.15251 -0.04582 52 2PX -0.04953 -0.01830 -0.01661 0.12896 0.02841 53 2PY 0.05125 -0.03203 -0.08485 -0.06442 0.19598 54 2PZ 0.00001 0.00001 0.00000 0.00001 0.00000 55 3S 0.16836 0.13822 -0.20839 2.97228 0.16710 56 3PX 0.02673 -0.18177 -0.18400 0.90712 0.14039 57 3PY 0.14120 0.05160 -0.21384 -0.40393 0.49711 58 3PZ 0.00002 0.00001 0.00001 0.00002 0.00000 59 4XX 0.00557 0.00360 -0.00748 -0.01904 -0.01569 60 4YY -0.01327 -0.02131 0.00900 -0.02741 -0.01918 61 4ZZ -0.00433 -0.00378 0.00704 -0.04517 0.01128 62 4XY 0.00325 -0.01746 -0.00518 -0.00706 -0.01497 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S -0.11039 0.04720 -0.01066 0.04775 0.04209 66 2S 0.17738 -0.10091 0.03100 -0.00382 -0.09187 67 2PX 0.25565 0.07341 -0.03009 0.13156 0.13279 68 2PY -0.05292 -0.31782 0.25367 0.08407 -0.08918 69 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 3S 1.46438 -0.45978 0.34256 -1.48896 -1.17357 71 3PX 0.74640 0.03922 -0.20678 1.38232 0.33104 72 3PY -0.05164 -1.07839 0.93115 0.79247 0.54697 73 3PZ -0.00001 -0.00002 0.00000 0.00003 0.00002 74 4XX 0.00099 -0.00088 -0.00432 0.02746 0.00362 75 4YY -0.01910 0.01974 0.00273 -0.01761 -0.05279 76 4ZZ -0.00980 -0.00854 0.00992 -0.00522 0.02745 77 4XY 0.00642 0.01383 0.00365 0.02280 0.02163 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.09976 0.08754 -0.00870 0.02957 -0.10462 81 2S -0.86508 1.60671 -1.18206 -0.40343 -0.02410 82 7 H 1S 0.04298 0.07576 0.03770 0.03275 -0.00640 83 2S 0.26420 1.17768 1.85794 -0.10353 0.16677 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.30381 0.33880 0.34286 0.36299 0.40994 1 1 S 1S -0.03377 0.01015 0.00000 -0.01525 0.01570 2 2S 0.02460 0.01951 0.00000 -0.01548 -0.01232 3 2PX 0.08111 0.17952 0.00002 0.17103 0.12501 4 2PY 0.15378 -0.08715 -0.00001 -0.10937 0.19843 5 2PZ 0.00000 -0.00002 0.27602 0.00000 0.00000 6 3S -0.81323 0.31875 0.00002 -0.45253 0.38518 7 3PX -0.31642 -0.74414 -0.00008 -0.65273 -0.48795 8 3PY -0.61588 0.33958 0.00002 0.44879 -0.80419 9 3PZ 0.00001 0.00009 -1.13815 0.00002 0.00001 10 4S 1.47855 -0.88484 -0.00005 0.84619 -0.81515 11 4PX 0.03686 1.29549 0.00012 0.20072 0.73532 12 4PY 1.00048 -0.05539 0.00000 -1.08245 0.79977 13 4PZ 0.00000 -0.00011 1.36451 -0.00002 -0.00002 14 5XX -0.00528 0.12750 0.00001 -0.10730 -0.02673 15 5YY -0.14977 -0.02293 0.00000 -0.05386 0.03621 16 5ZZ 0.05261 -0.03741 -0.00001 0.09112 0.00497 17 5XY 0.04868 0.02814 0.00000 0.00566 -0.07386 18 5XZ 0.00000 -0.00001 0.11057 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00869 0.00001 0.00001 20 2 N 1S -0.01070 0.05925 0.00000 -0.03549 0.01415 21 2S 0.01284 -0.14570 -0.00001 0.01238 -0.15385 22 2PX -0.11056 0.18608 0.00001 -0.23752 -0.15693 23 2PY 0.02151 -0.07691 0.00000 0.04191 -0.34986 24 2PZ -0.00001 0.00000 -0.01881 0.00001 0.00001 25 3S 0.22882 -1.30617 -0.00009 1.12663 0.58098 26 3PX -0.18793 0.90784 0.00005 -1.01653 0.06184 27 3PY 0.15083 -0.26494 -0.00002 0.30049 -0.19089 28 3PZ 0.00000 0.00004 -0.15686 -0.00001 0.00000 29 4XX -0.00490 -0.02425 0.00000 -0.02427 0.01080 30 4YY -0.00231 0.03310 0.00000 -0.00639 -0.00555 31 4ZZ -0.00114 -0.01218 0.00000 -0.01238 -0.04698 32 4XY 0.03206 0.03137 0.00000 -0.02071 0.02083 33 4XZ 0.00000 0.00000 -0.01046 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.02835 0.00000 0.00000 35 3 C 1S 0.06599 -0.04636 0.00000 0.03233 -0.06951 36 2S -0.14215 0.02361 0.00000 0.05774 0.10950 37 2PX -0.16676 0.03568 0.00000 -0.13182 0.10995 38 2PY -0.19368 0.03957 0.00000 0.05054 0.28696 39 2PZ 0.00000 0.00001 -0.09514 0.00001 -0.00001 40 3S -1.17937 1.11871 0.00007 -1.19330 1.14669 41 3PX -0.19742 1.70725 0.00013 -1.26186 0.16049 42 3PY -0.87419 -1.15068 -0.00006 0.87222 1.21087 43 3PZ -0.00001 0.00003 0.03452 -0.00005 0.00000 44 4XX -0.00384 -0.01802 0.00000 0.02214 -0.01756 45 4YY 0.01839 0.01658 0.00000 0.00356 -0.01562 46 4ZZ -0.01894 -0.00162 0.00000 -0.01279 0.02057 47 4XY -0.01799 0.01826 0.00000 -0.01338 -0.00131 48 4XZ 0.00000 0.00000 0.00517 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00029 0.00000 0.00000 50 4 N 1S -0.01929 -0.01565 0.00000 -0.04099 0.03349 51 2S 0.02643 0.04893 0.00001 0.11160 -0.09242 52 2PX -0.11616 -0.09179 -0.00001 0.16321 0.12826 53 2PY -0.23999 -0.04879 0.00000 0.07760 0.29305 54 2PZ 0.00000 -0.00001 -0.02562 0.00001 0.00001 55 3S 0.26218 0.08269 0.00001 1.02266 -0.54775 56 3PX -0.34790 -0.40416 -0.00002 0.95351 0.32198 57 3PY -0.96769 -0.38984 -0.00003 0.39865 0.99617 58 3PZ -0.00001 -0.00002 0.01566 0.00002 0.00001 59 4XX 0.00427 -0.03915 0.00000 0.03253 -0.01824 60 4YY -0.01485 0.04195 0.00000 0.01150 0.02003 61 4ZZ 0.00210 -0.00070 0.00000 -0.02068 -0.00848 62 4XY 0.00419 -0.01015 0.00000 0.03078 -0.00228 63 4XZ 0.00000 0.00000 0.00058 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00103 0.00000 0.00000 65 5 C 1S -0.04166 0.01511 0.00000 0.05017 0.01869 66 2S 0.05401 -0.12584 -0.00001 -0.01042 -0.03660 67 2PX -0.07017 0.02428 0.00000 -0.16824 0.09239 68 2PY 0.00089 0.25309 0.00002 0.19293 0.08399 69 2PZ 0.00000 0.00002 -0.08905 0.00000 0.00000 70 3S 0.40479 1.07696 0.00006 -1.12784 -0.45795 71 3PX -0.83476 -0.52227 -0.00002 1.33895 0.60245 72 3PY 0.13010 -0.14343 0.00001 0.40447 -0.04591 73 3PZ -0.00001 0.00000 -0.13597 0.00003 0.00001 74 4XX -0.04310 0.00645 0.00000 0.01789 0.01773 75 4YY -0.01003 0.05262 0.00000 0.00834 -0.00162 76 4ZZ 0.03530 -0.03804 0.00000 -0.02649 -0.01098 77 4XY 0.03824 -0.03314 0.00000 -0.01363 -0.00161 78 4XZ 0.00000 0.00000 -0.01221 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.02411 0.00000 0.00000 80 6 H 1S -0.04683 0.09415 0.00001 0.08200 -0.08434 81 2S -0.33026 -0.28643 -0.00003 -0.15172 -0.09477 82 7 H 1S 0.00477 -0.01101 0.00000 0.05183 -0.09703 83 2S -0.26627 0.27910 0.00002 -0.14226 0.44731 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.52245 0.55466 0.56296 0.57528 0.60555 1 1 S 1S 0.00000 0.00570 0.00000 0.00658 -0.00229 2 2S 0.00000 -0.00981 0.00000 -0.00707 -0.01027 3 2PX 0.00000 0.08487 -0.00002 0.01298 0.00389 4 2PY 0.00000 -0.02747 0.00001 -0.00554 -0.01053 5 2PZ -0.01758 0.00000 -0.00203 0.00000 0.00000 6 3S -0.00001 0.13024 -0.00004 0.16003 -0.08321 7 3PX 0.00001 -0.33234 0.00010 -0.02009 0.00541 8 3PY 0.00000 0.12622 -0.00004 -0.03797 0.06639 9 3PZ 0.08585 0.00001 0.01717 0.00000 0.00000 10 4S 0.00003 -0.17594 0.00002 -0.76145 0.33570 11 4PX -0.00002 0.30595 -0.00008 0.35138 -0.03455 12 4PY 0.00000 0.14085 -0.00006 -0.07447 0.19314 13 4PZ -0.38280 0.00001 0.10952 -0.00002 0.00000 14 5XX 0.00001 -0.37844 0.00011 0.07024 -0.03330 15 5YY -0.00001 0.37160 -0.00013 -0.11447 -0.12161 16 5ZZ 0.00001 -0.00515 0.00002 0.03446 0.11285 17 5XY 0.00000 -0.01873 0.00001 0.13407 -0.05895 18 5XZ -0.23593 -0.00003 -0.05111 0.00001 0.00000 19 5YZ 0.10356 -0.00008 -0.20573 0.00001 0.00000 20 2 N 1S 0.00000 0.03429 -0.00001 0.03853 -0.01381 21 2S 0.00000 -0.00799 0.00000 -0.20416 0.13593 22 2PX 0.00000 -0.07018 0.00002 0.19230 0.05389 23 2PY 0.00000 0.03307 -0.00003 -0.14874 -0.34588 24 2PZ -0.07882 -0.00009 -0.26718 0.00001 0.00000 25 3S 0.00000 -0.08841 0.00002 -0.13079 0.50243 26 3PX -0.00002 0.60089 -0.00016 0.22792 -0.15785 27 3PY 0.00001 -0.09721 0.00001 -0.27948 0.34468 28 3PZ -0.04572 0.00003 0.05615 0.00001 0.00000 29 4XX -0.00001 0.12956 -0.00004 0.03194 0.07775 30 4YY 0.00000 -0.04699 0.00001 -0.02827 0.02280 31 4ZZ 0.00000 -0.03248 0.00001 -0.02970 0.00707 32 4XY 0.00000 -0.02262 0.00001 -0.01747 -0.04127 33 4XZ 0.03051 0.00002 0.05500 0.00000 0.00000 34 4YZ 0.00442 0.00000 -0.02177 0.00000 0.00000 35 3 C 1S 0.00000 -0.00032 0.00000 -0.04589 0.03711 36 2S -0.00001 0.35847 -0.00011 -0.42863 0.18053 37 2PX -0.00002 0.50254 -0.00013 0.27302 0.17454 38 2PY 0.00002 -0.25894 0.00002 -0.61573 -0.42377 39 2PZ -0.66607 -0.00021 -0.67816 0.00005 0.00002 40 3S -0.00001 -0.03667 0.00007 1.46362 -0.56095 41 3PX 0.00000 -0.25306 0.00008 0.29882 -0.54175 42 3PY -0.00002 -0.09233 0.00014 0.97833 0.76312 43 3PZ 0.77682 0.00028 0.89399 -0.00005 -0.00004 44 4XX 0.00000 -0.01585 0.00001 -0.09237 -0.00779 45 4YY 0.00000 0.07557 -0.00002 -0.03132 0.10574 46 4ZZ 0.00000 0.00488 0.00000 0.02207 -0.02468 47 4XY 0.00000 -0.02876 0.00001 0.02606 0.09291 48 4XZ -0.01139 -0.00001 -0.04728 0.00000 0.00000 49 4YZ -0.00226 -0.00001 -0.01512 0.00000 0.00000 50 4 N 1S 0.00000 0.03000 -0.00001 0.00305 -0.04386 51 2S 0.00000 -0.06142 0.00003 -0.03077 0.18458 52 2PX 0.00000 0.03730 0.00000 0.07252 0.21304 53 2PY 0.00001 -0.36103 0.00012 0.05430 -0.20661 54 2PZ -0.13165 -0.00004 -0.06779 0.00000 0.00001 55 3S 0.00003 -0.59048 0.00011 -0.58292 -0.61638 56 3PX 0.00002 -0.47727 0.00012 -0.38575 0.14505 57 3PY 0.00001 -0.17887 0.00008 0.16428 0.31496 58 3PZ -0.15169 0.00000 0.02866 -0.00001 0.00000 59 4XX 0.00000 0.00845 0.00000 0.04274 -0.05097 60 4YY 0.00000 -0.02667 0.00000 -0.11694 -0.05805 61 4ZZ 0.00000 -0.00598 0.00001 0.02579 0.06443 62 4XY 0.00000 0.01066 -0.00001 -0.00068 -0.10648 63 4XZ -0.05095 0.00001 0.03297 0.00000 -0.00001 64 4YZ 0.01580 0.00001 0.03550 0.00000 0.00000 65 5 C 1S 0.00000 -0.02862 0.00001 0.01442 0.03880 66 2S 0.00000 -0.10800 0.00004 0.14285 -0.35065 67 2PX 0.00002 -0.26827 0.00005 -0.38838 0.59126 68 2PY 0.00001 -0.14686 0.00006 0.20206 0.16184 69 2PZ -0.74239 0.00017 0.68921 -0.00006 -0.00002 70 3S -0.00003 1.00806 -0.00030 0.15305 0.08292 71 3PX 0.00001 -0.53720 0.00022 0.62518 -0.75238 72 3PY 0.00000 0.15847 -0.00009 -0.57315 -0.10496 73 3PZ 0.84826 -0.00023 -0.87205 0.00007 0.00003 74 4XX 0.00000 0.01998 -0.00001 -0.02282 0.01040 75 4YY 0.00000 -0.06947 0.00003 0.07699 0.03112 76 4ZZ 0.00000 0.01220 -0.00001 -0.01053 -0.03348 77 4XY 0.00000 -0.05188 0.00002 0.06959 0.05770 78 4XZ 0.02933 -0.00001 -0.02286 0.00000 0.00000 79 4YZ -0.01853 -0.00001 -0.02604 0.00000 0.00000 80 6 H 1S 0.00000 -0.31660 0.00013 0.37527 0.15622 81 2S 0.00000 0.05744 -0.00002 -0.09283 -0.14368 82 7 H 1S 0.00000 -0.10990 0.00004 -0.23194 0.43704 83 2S -0.00001 0.05560 -0.00001 0.24192 -0.23072 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.65123 0.66305 0.73302 0.75787 0.78339 1 1 S 1S 0.00480 0.00000 0.00000 0.01165 -0.00013 2 2S 0.01551 0.00000 0.00000 0.00155 0.01499 3 2PX 0.02909 0.00000 0.00000 0.00656 0.02415 4 2PY 0.00306 0.00000 0.00000 0.03145 -0.00319 5 2PZ 0.00000 0.02445 -0.03875 0.00000 0.00000 6 3S 0.15864 0.00002 0.00003 0.32630 0.02120 7 3PX -0.17592 -0.00003 -0.00002 -0.00057 -0.19177 8 3PY -0.02161 -0.00001 -0.00001 -0.20155 0.09484 9 3PZ 0.00002 -0.10519 0.16452 0.00000 0.00000 10 4S 0.09855 0.00001 0.00001 -1.14696 1.01713 11 4PX 0.08374 0.00002 -0.00002 0.35851 -0.49149 12 4PY -0.11573 -0.00002 0.00003 -0.04027 0.47117 13 4PZ 0.00002 -0.06933 -0.22295 -0.00003 -0.00002 14 5XX 0.03129 0.00000 0.00004 0.23507 0.13565 15 5YY 0.18614 0.00002 0.00002 -0.02072 0.16516 16 5ZZ -0.13875 -0.00001 -0.00005 -0.20949 -0.22734 17 5XY 0.11539 0.00001 -0.00001 0.13762 -0.13800 18 5XZ 0.00008 -0.42626 0.59329 -0.00003 -0.00002 19 5YZ 0.00011 -0.56030 -0.50539 0.00001 0.00002 20 2 N 1S 0.00198 0.00000 0.00000 0.02915 0.00311 21 2S 0.00691 -0.00001 0.00001 -0.15539 0.02638 22 2PX -0.06087 -0.00001 -0.00006 -0.43248 -0.20218 23 2PY 0.32967 0.00006 0.00003 0.35281 -0.04931 24 2PZ 0.00009 -0.57709 0.16223 -0.00005 -0.00008 25 3S -0.43565 -0.00002 -0.00009 -0.38262 -0.60365 26 3PX -0.26480 -0.00007 0.00007 0.73226 0.35175 27 3PY -0.47074 -0.00005 -0.00011 -1.15161 -0.24538 28 3PZ -0.00011 0.66153 -0.15527 0.00008 0.00011 29 4XX -0.01382 -0.00001 0.00000 -0.11590 0.01824 30 4YY -0.03222 0.00000 0.00000 0.05104 -0.06217 31 4ZZ 0.02553 0.00000 0.00000 -0.06475 0.02535 32 4XY 0.08746 0.00002 0.00000 0.02418 0.01562 33 4XZ -0.00002 0.07766 0.01573 0.00000 0.00000 34 4YZ -0.00001 0.07820 -0.01335 0.00000 -0.00001 35 3 C 1S 0.00802 0.00000 0.00000 0.04352 -0.02417 36 2S -0.66227 -0.00013 -0.00002 -0.04375 0.02415 37 2PX -0.32149 -0.00005 -0.00005 -0.15169 -0.36146 38 2PY -0.08473 0.00003 -0.00004 -0.22937 -0.38328 39 2PZ -0.00008 0.35845 -0.05320 0.00001 0.00001 40 3S 1.47441 0.00024 0.00010 1.25662 0.20685 41 3PX 0.50428 -0.00001 0.00017 1.14980 1.41515 42 3PY 0.64717 0.00000 0.00016 1.17163 1.21344 43 3PZ 0.00014 -0.65848 -0.01652 0.00000 0.00000 44 4XX -0.06723 -0.00001 0.00001 0.15547 -0.01141 45 4YY 0.01651 0.00000 0.00000 0.04503 -0.00363 46 4ZZ -0.01885 0.00000 0.00000 -0.07723 0.02727 47 4XY -0.03518 -0.00001 -0.00001 -0.00176 -0.10289 48 4XZ 0.00000 -0.01299 -0.00517 0.00000 0.00000 49 4YZ -0.00001 0.04125 -0.03463 0.00000 0.00000 50 4 N 1S -0.01030 0.00000 0.00000 -0.00442 -0.01391 51 2S -0.00004 0.00000 0.00001 -0.02863 0.13952 52 2PX 0.62808 0.00014 -0.00002 -0.14924 -0.26477 53 2PY -0.23269 -0.00001 0.00002 -0.14503 0.06891 54 2PZ 0.00003 -0.11825 -0.53326 0.00008 0.00009 55 3S -0.72230 -0.00010 -0.00002 -0.60393 -0.01919 56 3PX -0.49181 -0.00010 0.00008 0.12311 0.72201 57 3PY 0.53243 0.00006 0.00000 0.73124 -0.15048 58 3PZ -0.00004 0.19296 0.56366 -0.00010 -0.00012 59 4XX -0.09852 -0.00002 0.00000 -0.01028 0.06251 60 4YY -0.08991 -0.00001 -0.00001 -0.06618 -0.01128 61 4ZZ 0.04125 0.00001 0.00001 0.03503 0.03797 62 4XY -0.02694 -0.00001 0.00000 0.02487 0.03242 63 4XZ 0.00000 0.00809 -0.01982 0.00000 0.00000 64 4YZ 0.00000 -0.01927 0.04043 0.00000 0.00000 65 5 C 1S 0.04394 0.00001 0.00000 -0.02279 0.05502 66 2S -0.22186 -0.00004 -0.00004 -0.45616 -0.06595 67 2PX 0.38905 0.00010 0.00001 -0.20409 0.02720 68 2PY -0.04918 0.00001 -0.00002 0.30899 -0.72115 69 2PZ 0.00005 -0.14971 -0.13292 -0.00002 -0.00002 70 3S 0.40096 0.00006 -0.00004 0.68457 -0.70626 71 3PX -0.28122 -0.00008 0.00004 0.70814 0.05986 72 3PY 0.36252 -0.00003 0.00016 -0.58473 2.81021 73 3PZ -0.00006 0.21510 0.23969 0.00005 0.00010 74 4XX 0.09794 0.00002 -0.00001 -0.09144 -0.05301 75 4YY -0.03179 -0.00001 0.00000 -0.05592 0.10628 76 4ZZ -0.04188 -0.00001 0.00000 0.02334 -0.05257 77 4XY 0.07006 0.00002 0.00000 0.01135 -0.05214 78 4XZ 0.00001 -0.02828 -0.06610 0.00000 0.00000 79 4YZ 0.00000 0.00936 0.14321 -0.00001 0.00000 80 6 H 1S -0.04224 0.00000 0.00001 -0.19023 0.42356 81 2S -0.29671 0.00001 -0.00011 0.19050 -2.03166 82 7 H 1S -0.33181 -0.00008 0.00002 0.44075 -0.21953 83 2S 0.25528 -0.00002 0.00011 0.35030 1.42011 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81011 0.81389 0.82698 0.86650 0.88433 1 1 S 1S -0.00165 0.00000 0.00265 -0.00312 0.00000 2 2S 0.00192 0.00000 0.00415 -0.01784 0.00000 3 2PX -0.02056 0.00001 -0.01180 0.01049 0.00000 4 2PY 0.01344 0.00000 -0.02360 -0.00833 0.00000 5 2PZ 0.00001 0.02356 0.00000 0.00000 -0.00873 6 3S -0.02316 0.00000 0.09430 -0.13286 0.00000 7 3PX 0.12105 -0.00005 0.11502 -0.00659 0.00002 8 3PY -0.06743 0.00001 0.07111 0.08028 0.00000 9 3PZ -0.00003 -0.09744 -0.00002 0.00000 0.03631 10 4S -0.48855 0.00028 -1.01278 0.09700 -0.00003 11 4PX 0.12978 -0.00010 0.35335 -0.01830 0.00001 12 4PY -0.03594 0.00020 -1.12138 0.15943 0.00004 13 4PZ 0.00011 0.43509 0.00005 -0.00001 -0.24059 14 5XX -0.05350 0.00003 0.07641 -0.04606 -0.00001 15 5YY -0.10108 0.00003 0.03528 0.29285 0.00000 16 5ZZ 0.10586 -0.00003 -0.14567 -0.30310 0.00001 17 5XY 0.00475 -0.00001 0.05743 -0.10993 0.00000 18 5XZ -0.00014 -0.49097 -0.00008 0.00001 0.27504 19 5YZ 0.00001 0.15168 -0.00001 0.00003 0.54320 20 2 N 1S -0.00856 0.00000 -0.00618 -0.01453 0.00000 21 2S 0.00223 -0.00005 0.24760 -0.05365 -0.00001 22 2PX -0.07891 -0.00006 0.15165 -0.24982 -0.00001 23 2PY -0.09481 0.00010 -0.46870 -0.21348 -0.00002 24 2PZ 0.00013 0.38583 0.00004 -0.00004 -0.63944 25 3S -0.68374 0.00023 -0.59965 -0.02068 -0.00004 26 3PX 0.41804 0.00005 -0.52264 0.47512 0.00006 27 3PY -0.00340 -0.00015 0.62659 0.58117 -0.00001 28 3PZ -0.00015 -0.50883 -0.00005 0.00006 1.17137 29 4XX -0.04304 -0.00001 0.07199 -0.06062 -0.00001 30 4YY -0.02842 0.00000 0.02831 -0.01567 -0.00002 31 4ZZ 0.01152 -0.00002 0.09412 0.03047 0.00001 32 4XY 0.00961 -0.00001 0.04097 -0.00079 0.00000 33 4XZ 0.00001 0.03194 0.00001 -0.00001 -0.07155 34 4YZ 0.00003 0.07635 0.00001 -0.00001 -0.11197 35 3 C 1S 0.00999 0.00000 -0.01516 0.01524 0.00000 36 2S 0.50364 -0.00014 -0.26761 -1.15561 0.00004 37 2PX -0.30133 0.00009 -0.35025 0.40388 -0.00005 38 2PY 0.18791 -0.00009 -0.14584 0.41628 -0.00004 39 2PZ 0.00004 0.09729 0.00002 0.00000 0.11710 40 3S -0.01286 0.00009 0.35151 2.40693 0.00008 41 3PX 1.78277 -0.00043 0.68806 -1.09745 0.00019 42 3PY 0.09748 0.00006 0.68222 -1.16322 0.00014 43 3PZ -0.00008 -0.29903 -0.00005 -0.00001 -0.75996 44 4XX 0.08716 0.00000 -0.12686 -0.00958 0.00000 45 4YY 0.11168 -0.00004 0.04737 -0.06523 0.00001 46 4ZZ -0.03804 0.00001 0.03507 -0.07400 0.00000 47 4XY 0.04613 -0.00002 -0.01479 0.05266 -0.00001 48 4XZ 0.00000 0.01172 0.00000 0.00000 0.00671 49 4YZ 0.00000 0.01104 0.00000 0.00000 -0.01318 50 4 N 1S 0.04888 -0.00002 -0.00291 -0.00103 0.00000 51 2S -0.19186 0.00009 -0.14618 -0.14545 0.00002 52 2PX 0.30871 -0.00009 -0.14693 -0.08174 0.00000 53 2PY -0.31178 0.00012 -0.24696 -0.07395 -0.00006 54 2PZ -0.00021 -0.69502 -0.00009 -0.00002 -0.41540 55 3S 0.12677 -0.00016 0.56066 0.46912 -0.00006 56 3PX -1.22487 0.00037 0.42343 0.25994 0.00000 57 3PY 0.77859 -0.00028 0.77527 0.06005 0.00018 58 3PZ 0.00033 1.15954 0.00017 0.00003 0.82140 59 4XX 0.05641 -0.00001 -0.01782 0.01478 0.00001 60 4YY -0.01525 0.00000 -0.04891 -0.05211 0.00000 61 4ZZ -0.13495 0.00004 0.01109 -0.02032 0.00000 62 4XY -0.05240 0.00001 0.04333 -0.04704 0.00001 63 4XZ -0.00001 -0.03759 0.00000 0.00000 -0.00926 64 4YZ 0.00000 -0.00626 0.00000 0.00000 0.02713 65 5 C 1S 0.01189 0.00000 -0.03305 0.01582 0.00000 66 2S 0.21437 -0.00003 -0.66154 -0.17411 0.00017 67 2PX -0.42585 0.00016 -0.38573 -0.19450 0.00001 68 2PY -0.31230 0.00002 0.17079 -0.15331 0.00006 69 2PZ 0.00005 0.23055 0.00003 0.00000 0.02537 70 3S 0.48572 -0.00029 1.05972 0.09880 -0.00041 71 3PX 0.72750 -0.00037 1.68018 0.14505 0.00004 72 3PY 0.12869 0.00015 0.19478 0.40755 -0.00013 73 3PZ -0.00021 -0.79949 -0.00010 -0.00001 -0.26551 74 4XX -0.02932 0.00001 -0.09319 -0.02808 0.00001 75 4YY 0.13161 -0.00001 -0.11741 0.07890 0.00001 76 4ZZ -0.04872 0.00000 0.04395 -0.05569 0.00001 77 4XY 0.08172 -0.00003 -0.02531 -0.01410 -0.00001 78 4XZ 0.00002 0.07193 0.00000 0.00000 0.02786 79 4YZ -0.00002 -0.07732 -0.00001 0.00000 -0.01700 80 6 H 1S 0.34637 -0.00001 -0.48426 0.27255 -0.00005 81 2S -0.65283 0.00003 -0.13042 -0.59675 0.00022 82 7 H 1S 0.23595 -0.00006 -0.14674 0.49898 -0.00002 83 2S 0.78311 -0.00018 0.71212 -1.98173 0.00017 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.90523 0.96460 0.99889 1.00652 1.09643 1 1 S 1S 0.00528 -0.00125 0.01739 0.00197 0.00222 2 2S 0.00297 0.00413 0.06246 0.01068 0.02106 3 2PX 0.02090 -0.02354 -0.00027 -0.01146 0.00449 4 2PY 0.01092 -0.01129 -0.00556 -0.01004 0.04525 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.15544 -0.00568 0.67928 0.08877 0.09780 7 3PX -0.11681 0.16850 -0.04111 0.07496 -0.15716 8 3PY -0.12090 0.06423 0.03356 -0.06036 -0.32030 9 3PZ 0.00001 0.00000 0.00000 0.00000 0.00001 10 4S -0.08347 -0.77369 -2.40581 -0.75096 0.55262 11 4PX 0.01712 0.59827 1.28044 0.49267 -0.08051 12 4PY -0.70287 -0.05837 -0.11467 0.46553 -0.44047 13 4PZ -0.00002 0.00000 -0.00003 0.00000 0.00002 14 5XX 0.14561 -0.52109 -0.37027 -0.26907 -0.45522 15 5YY -0.14105 0.46437 -0.43911 0.18723 0.48351 16 5ZZ 0.00947 -0.00694 0.87553 0.08107 0.10065 17 5XY 0.21201 0.48139 0.05618 -0.77573 0.08510 18 5XZ 0.00003 0.00001 0.00003 0.00000 -0.00001 19 5YZ 0.00006 0.00002 0.00000 0.00004 -0.00002 20 2 N 1S 0.01226 0.01619 -0.02100 -0.02745 -0.00352 21 2S -0.00953 0.12990 0.21431 0.34811 0.05815 22 2PX 0.34078 -0.36012 -0.20065 0.08878 0.52816 23 2PY 0.11699 -0.21977 0.13777 0.22647 0.28958 24 2PZ -0.00007 -0.00001 -0.00001 -0.00001 0.00000 25 3S 0.68779 -0.71003 -0.70285 -0.76211 0.68390 26 3PX -1.12250 0.61082 1.32119 0.63335 -2.12717 27 3PY -0.01318 0.22270 -0.07660 -0.15782 -0.74450 28 3PZ 0.00013 0.00002 0.00002 0.00002 -0.00002 29 4XX 0.04424 0.08689 -0.06170 -0.00179 0.05070 30 4YY 0.11995 -0.01710 -0.00288 0.02505 0.02996 31 4ZZ -0.09283 0.02265 0.08873 0.07384 -0.01941 32 4XY -0.01028 0.05748 -0.00071 -0.05775 0.07122 33 4XZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 34 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 35 3 C 1S -0.00971 0.01133 -0.01419 0.01422 -0.00460 36 2S 0.39750 0.25394 -0.71149 0.00933 -0.08885 37 2PX 0.29067 -0.34295 -0.07797 -0.26872 -0.11691 38 2PY 0.15736 0.11076 0.06377 -0.07231 -0.07643 39 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 40 3S -2.07417 -1.11348 3.03739 -0.33962 -0.09481 41 3PX -1.13817 1.07307 0.90716 1.20590 -0.42203 42 3PY -0.52423 -1.01288 -0.09267 -0.79103 2.53016 43 3PZ -0.00011 -0.00001 0.00002 0.00000 -0.00005 44 4XX 0.03663 0.05364 -0.00699 0.06388 -0.04065 45 4YY -0.03612 -0.05527 -0.05000 -0.07609 0.03063 46 4ZZ -0.01074 0.02484 0.02020 0.01095 0.01006 47 4XY 0.10720 -0.02194 -0.08489 -0.00565 0.09383 48 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 50 4 N 1S -0.00894 0.01112 0.00252 -0.00666 0.01078 51 2S -0.17980 -0.13972 -0.05388 0.00562 -0.14851 52 2PX 0.09438 0.02596 -0.16928 0.20586 -0.41365 53 2PY 0.30162 0.42980 -0.09723 0.20380 -0.26077 54 2PZ -0.00005 0.00000 0.00000 0.00000 -0.00002 55 3S 0.57519 -0.49631 -0.23679 -0.45222 -0.38518 56 3PX -0.17816 -1.10050 0.27780 -1.09429 1.19680 57 3PY -1.10349 -1.28664 0.58846 -1.08987 1.72044 58 3PZ 0.00011 -0.00002 -0.00001 -0.00002 0.00005 59 4XX -0.04299 -0.05777 0.00124 -0.07468 0.01640 60 4YY -0.00559 -0.02646 -0.06833 -0.01159 -0.04480 61 4ZZ -0.02282 0.04393 0.07090 0.05813 0.01137 62 4XY -0.06045 -0.04306 0.01622 0.02450 -0.02925 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 65 5 C 1S -0.03022 -0.02663 -0.05004 0.03417 -0.00415 66 2S -1.28795 -0.26831 -0.30927 -0.63655 0.32520 67 2PX -0.13457 0.12857 0.02680 -0.24513 -0.06918 68 2PY -0.44132 0.15639 -0.29636 0.36206 -0.00805 69 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 70 3S 3.36860 1.97115 1.39249 1.89553 -1.99756 71 3PX 0.20588 -1.25289 0.72719 -0.79108 0.87997 72 3PY 0.83967 -1.46433 0.05634 -0.86464 -0.34042 73 3PZ -0.00005 -0.00004 0.00001 -0.00003 0.00001 74 4XX -0.09485 0.02273 -0.10203 0.06098 -0.05956 75 4YY -0.07992 -0.08782 -0.05743 -0.05030 0.04955 76 4ZZ -0.02488 0.04620 0.06884 -0.04319 0.01095 77 4XY 0.06563 0.09057 0.04430 -0.04024 -0.03859 78 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00001 79 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 80 6 H 1S 0.20605 0.22234 0.01863 0.15815 0.30798 81 2S -1.45026 0.60953 -0.42378 0.09948 0.30034 82 7 H 1S 0.09422 -0.01055 -0.03165 -0.00679 0.22262 83 2S -0.54602 0.50353 -0.13386 0.40002 0.41441 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.19535 1.34782 1.37012 1.40342 1.41624 1 1 S 1S 0.01315 0.00000 -0.00639 0.00000 -0.00706 2 2S 0.03020 0.00000 0.00871 -0.00001 -0.00591 3 2PX 0.01708 0.00000 -0.07059 0.00002 -0.02550 4 2PY -0.00794 0.00000 0.00420 -0.00003 -0.04384 5 2PZ 0.00000 -0.00894 0.00000 0.00270 0.00000 6 3S 0.46889 -0.00002 -0.11885 -0.00005 -0.21396 7 3PX -0.12624 0.00002 0.51057 -0.00017 0.18757 8 3PY 0.14904 0.00001 -0.05131 0.00020 0.31061 9 3PZ 0.00000 0.02010 0.00000 0.00590 -0.00001 10 4S -0.40328 -0.00004 -1.94975 0.00098 -0.16897 11 4PX 0.40079 0.00001 1.01180 -0.00057 -0.02224 12 4PY 0.07417 0.00001 0.06444 0.00000 0.04855 13 4PZ 0.00002 0.11691 -0.00009 -0.10353 0.00004 14 5XX -0.21448 0.00001 -0.25795 0.00013 -0.00440 15 5YY 0.09438 -0.00003 0.04250 -0.00007 -0.09448 16 5ZZ 0.14799 0.00001 0.05359 -0.00002 0.04080 17 5XY -0.06040 0.00000 -0.04627 -0.00009 -0.19676 18 5XZ -0.00002 -0.11044 0.00011 0.15050 -0.00007 19 5YZ -0.00001 -0.00640 -0.00001 -0.00140 0.00001 20 2 N 1S -0.04610 0.00000 -0.06920 -0.00001 -0.08015 21 2S -0.89560 -0.00003 -1.03418 -0.00009 -1.08428 22 2PX 0.17738 -0.00001 -0.04346 0.00000 -0.05353 23 2PY -0.13864 0.00000 -0.01624 -0.00004 -0.07176 24 2PZ 0.00001 -0.04531 -0.00001 -0.02055 0.00001 25 3S 2.06404 0.00009 4.02500 0.00050 4.55276 26 3PX -0.77502 0.00003 -0.31553 -0.00032 -0.76049 27 3PY 0.43187 0.00004 0.98328 0.00038 1.61836 28 3PZ -0.00002 -0.17633 -0.00004 0.01814 -0.00005 29 4XX -0.26685 0.00000 -0.18086 -0.00003 -0.19537 30 4YY -0.18257 0.00000 -0.29325 0.00002 -0.27547 31 4ZZ 0.02934 -0.00001 0.00042 -0.00002 -0.00284 32 4XY -0.01984 -0.00001 -0.02210 -0.00003 -0.06138 33 4XZ 0.00000 -0.31371 -0.00001 0.00705 0.00000 34 4YZ 0.00000 0.16637 0.00011 0.17842 -0.00007 35 3 C 1S -0.01714 0.00000 0.01655 0.00000 0.02065 36 2S -0.20966 0.00001 0.13150 0.00019 0.45587 37 2PX -0.16252 0.00000 -0.02672 -0.00001 -0.04083 38 2PY -0.22364 0.00000 0.14960 -0.00011 -0.03023 39 2PZ 0.00001 -0.01053 -0.00007 -0.12842 0.00006 40 3S -1.60222 0.00000 -0.08357 -0.00268 -4.76389 41 3PX 1.12717 -0.00006 -2.22075 -0.00032 -2.70145 42 3PY 0.98553 -0.00003 0.62008 -0.00102 -1.40813 43 3PZ -0.00002 0.06465 0.00000 0.05977 -0.00006 44 4XX 0.01648 -0.00001 -0.06488 0.00003 -0.01278 45 4YY -0.08827 0.00000 0.15134 -0.00010 -0.03084 46 4ZZ 0.05005 0.00001 -0.04970 0.00005 0.03069 47 4XY 0.14102 0.00001 0.03819 0.00001 0.04346 48 4XZ -0.00002 0.30182 0.00021 0.37044 -0.00019 49 4YZ -0.00001 -0.39028 0.00023 0.43446 -0.00023 50 4 N 1S 0.01193 0.00000 0.06109 -0.00009 -0.09963 51 2S 0.30040 0.00002 1.03745 -0.00137 -1.51807 52 2PX 0.12222 0.00000 -0.08705 -0.00002 -0.10905 53 2PY 0.22954 0.00000 -0.20290 0.00008 -0.03630 54 2PZ 0.00000 -0.02405 -0.00005 -0.12464 0.00007 55 3S -1.00144 -0.00004 -3.91121 0.00545 6.18156 56 3PX -0.91664 0.00000 -0.39068 0.00134 2.03992 57 3PY -1.33298 0.00002 1.27643 -0.00112 -0.80942 58 3PZ -0.00001 0.05712 -0.00007 -0.08538 0.00007 59 4XX 0.12788 -0.00001 0.20100 -0.00029 -0.33377 60 4YY 0.00253 0.00001 0.29593 -0.00029 -0.24652 61 4ZZ 0.00732 0.00001 -0.04151 0.00004 0.01603 62 4XY -0.01903 -0.00001 -0.12208 0.00006 -0.01077 63 4XZ 0.00000 0.25654 0.00018 0.39931 -0.00024 64 4YZ 0.00001 0.39067 -0.00020 -0.37729 0.00021 65 5 C 1S 0.00813 0.00000 -0.03884 0.00002 -0.00626 66 2S 0.25370 -0.00002 -0.92881 0.00045 -0.10681 67 2PX 0.02724 0.00000 -0.05305 0.00012 0.16245 68 2PY -0.26262 0.00000 0.21761 -0.00009 0.07539 69 2PZ 0.00000 -0.08274 -0.00002 -0.06512 0.00005 70 3S 1.22343 0.00006 3.00557 -0.00287 -2.27035 71 3PX -0.63440 0.00000 -0.50645 0.00089 1.13003 72 3PY 1.73203 -0.00004 -2.52910 0.00166 0.41754 73 3PZ -0.00001 -0.09801 0.00001 0.08487 -0.00002 74 4XX 0.15309 0.00001 -0.08810 -0.00001 -0.11922 75 4YY -0.05783 0.00000 0.01438 0.00005 0.09858 76 4ZZ -0.03207 -0.00001 0.02970 0.00000 0.06385 77 4XY 0.00601 0.00001 0.08141 -0.00008 -0.08663 78 4XZ 0.00000 -0.34230 -0.00004 -0.13023 0.00007 79 4YZ 0.00000 -0.11105 -0.00017 -0.34502 0.00022 80 6 H 1S -0.55974 0.00000 0.27054 -0.00012 0.07757 81 2S -0.72986 0.00000 0.66799 -0.00039 0.01872 82 7 H 1S 0.52142 -0.00002 -0.44513 0.00011 -0.23489 83 2S 0.73961 -0.00002 -0.60398 0.00003 -0.61365 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.51380 1.70674 1.70840 1.83182 1.87147 1 1 S 1S 0.00000 0.00230 -0.00001 0.00360 0.00000 2 2S 0.00000 -0.02094 0.00009 0.01290 0.00003 3 2PX 0.00001 0.00571 -0.00002 0.01792 -0.00003 4 2PY 0.00000 -0.03393 0.00014 -0.03505 0.00000 5 2PZ 0.00238 -0.00003 -0.00599 0.00000 0.04111 6 3S 0.00003 0.03447 -0.00014 0.14787 -0.00007 7 3PX -0.00004 -0.07330 0.00030 -0.13174 0.00012 8 3PY 0.00000 0.21445 -0.00090 0.11423 0.00000 9 3PZ -0.00468 0.00007 0.01477 0.00000 -0.12794 10 4S 0.00015 0.64707 -0.00267 0.18269 -0.00030 11 4PX -0.00007 -0.37276 0.00154 -0.11554 0.00013 12 4PY 0.00000 0.03667 -0.00016 0.00611 -0.00003 13 4PZ 0.00318 0.00018 0.04177 0.00000 -0.14221 14 5XX 0.00001 -0.08390 0.00035 0.11855 -0.00004 15 5YY 0.00001 0.05377 -0.00022 -0.12290 -0.00001 16 5ZZ -0.00001 -0.03252 0.00013 0.02426 0.00011 17 5XY 0.00000 -0.13589 0.00058 -0.11085 0.00002 18 5XZ 0.03324 -0.00027 -0.06097 0.00000 0.32503 19 5YZ -0.05683 0.00131 0.31734 0.00000 0.08936 20 2 N 1S 0.00001 -0.02105 0.00009 -0.00863 -0.00001 21 2S 0.00008 0.15147 -0.00060 0.28691 -0.00008 22 2PX 0.00001 -0.13165 0.00054 -0.06920 0.00001 23 2PY 0.00000 -0.01769 0.00008 0.26891 -0.00002 24 2PZ -0.12305 -0.00007 -0.01702 -0.00001 -0.06839 25 3S -0.00035 0.22729 -0.00106 -0.41995 0.00014 26 3PX 0.00002 0.04595 -0.00018 -0.00678 0.00011 27 3PY -0.00010 0.37759 -0.00161 -0.51974 0.00010 28 3PZ 0.03893 0.00006 0.01962 0.00001 0.16862 29 4XX 0.00001 -0.15650 0.00065 0.44914 0.00005 30 4YY 0.00004 0.36137 -0.00148 -0.56862 0.00006 31 4ZZ -0.00002 -0.24143 0.00100 0.13804 -0.00015 32 4XY -0.00001 -0.08347 0.00036 0.28419 0.00005 33 4XZ -0.31343 0.00135 0.32776 0.00000 0.51151 34 4YZ 0.35012 0.00146 0.36748 0.00001 0.64845 35 3 C 1S 0.00000 -0.00859 0.00003 -0.00261 -0.00001 36 2S -0.00003 -0.13021 0.00053 -0.10298 -0.00019 37 2PX -0.00001 -0.18259 0.00076 -0.00368 -0.00005 38 2PY -0.00002 -0.10246 0.00043 0.08316 -0.00008 39 2PZ -0.15779 0.00000 -0.00015 -0.00001 0.07801 40 3S 0.00011 -0.45803 0.00206 0.23108 0.00015 41 3PX 0.00025 -0.92772 0.00388 0.45780 0.00014 42 3PY 0.00003 -0.82350 0.00348 0.72570 0.00000 43 3PZ 0.01123 0.00062 0.14609 -0.00001 -0.02319 44 4XX 0.00000 0.28866 -0.00120 -0.32861 0.00003 45 4YY -0.00001 -0.08003 0.00034 0.27235 0.00012 46 4ZZ 0.00001 -0.17123 0.00071 0.03842 -0.00018 47 4XY 0.00002 0.35869 -0.00149 -0.02102 0.00001 48 4XZ 0.48246 0.00005 0.01443 0.00000 -0.10680 49 4YZ 0.05528 0.00108 0.26058 0.00000 -0.13752 50 4 N 1S 0.00000 -0.03458 0.00015 0.01623 -0.00001 51 2S -0.00001 -0.27866 0.00119 -0.10497 -0.00017 52 2PX 0.00000 -0.13644 0.00056 0.02959 -0.00004 53 2PY 0.00001 0.02159 -0.00008 0.38499 0.00006 54 2PZ 0.08128 -0.00006 -0.01431 0.00000 0.05722 55 3S 0.00005 1.77460 -0.00754 -0.22609 0.00028 56 3PX -0.00005 0.84533 -0.00353 -0.00329 0.00006 57 3PY -0.00009 -0.52765 0.00225 -0.29741 -0.00014 58 3PZ 0.09241 -0.00049 -0.11752 0.00001 -0.06710 59 4XX 0.00003 0.28031 -0.00115 0.08864 -0.00002 60 4YY -0.00001 -0.13717 0.00057 0.02538 0.00008 61 4ZZ -0.00002 -0.23070 0.00095 -0.07895 -0.00013 62 4XY 0.00000 -0.43934 0.00180 -0.39540 0.00006 63 4XZ -0.34281 0.00041 0.09657 0.00001 -0.11488 64 4YZ -0.07827 0.00054 0.13154 -0.00003 0.25994 65 5 C 1S 0.00000 -0.00687 0.00003 0.01273 -0.00001 66 2S 0.00008 0.09709 -0.00040 0.08272 -0.00009 67 2PX 0.00000 0.08795 -0.00037 -0.10551 0.00004 68 2PY -0.00002 0.08800 -0.00036 0.10498 -0.00002 69 2PZ 0.14320 0.00014 0.03341 0.00000 -0.02087 70 3S -0.00012 -0.92330 0.00387 -0.14939 0.00023 71 3PX -0.00002 0.11995 -0.00051 0.09551 0.00011 72 3PY 0.00023 1.14768 -0.00477 0.64951 0.00005 73 3PZ -0.12685 -0.00048 -0.12078 0.00001 0.13080 74 4XX 0.00000 -0.15201 0.00063 -0.24338 0.00010 75 4YY 0.00001 0.33809 -0.00142 0.34946 0.00007 76 4ZZ 0.00000 -0.19132 0.00080 -0.01508 -0.00018 77 4XY -0.00001 0.15108 -0.00061 0.02091 -0.00008 78 4XZ 0.39120 -0.00167 -0.40122 0.00001 0.22342 79 4YZ 0.26687 0.00288 0.69354 -0.00001 -0.44968 80 6 H 1S -0.00005 -0.50289 0.00208 -0.41308 -0.00005 81 2S -0.00008 -0.29292 0.00122 -0.14615 -0.00007 82 7 H 1S 0.00004 -0.68356 0.00283 0.31232 -0.00003 83 2S 0.00008 -0.31613 0.00132 0.23445 0.00004 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.90048 2.06125 2.21677 2.24760 2.25318 1 1 S 1S 0.01675 0.01659 -0.01115 0.00538 0.00000 2 2S -0.09836 -0.05699 0.03761 0.00240 -0.00001 3 2PX 0.08546 0.05121 -0.03472 0.00911 0.00001 4 2PY -0.01007 -0.01356 0.10319 0.04338 -0.00002 5 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00257 6 3S 0.26663 0.40667 -0.30133 0.17340 0.00000 7 3PX -0.40067 -0.23853 0.18593 -0.10030 -0.00001 8 3PY 0.01832 0.02088 -0.53565 -0.21060 0.00011 9 3PZ -0.00003 0.00001 0.00000 0.00001 0.01842 10 4S 1.03878 0.13708 -0.52794 0.03630 0.00009 11 4PX -0.46897 -0.00644 0.20677 -0.02469 -0.00003 12 4PY 0.08251 -0.10089 -0.32658 -0.22884 0.00013 13 4PZ -0.00004 0.00000 -0.00001 0.00002 0.04791 14 5XX 0.11470 -0.01929 0.03407 -0.05783 0.00002 15 5YY 0.07348 -0.00783 0.02764 0.07799 -0.00003 16 5ZZ -0.39017 -0.19365 0.13947 -0.01458 -0.00004 17 5XY -0.06130 -0.03592 0.50797 0.25311 -0.00013 18 5XZ 0.00010 -0.00001 0.00001 -0.00002 -0.04301 19 5YZ 0.00003 0.00000 -0.00002 -0.00003 -0.05953 20 2 N 1S 0.01978 0.00038 0.02116 0.00228 0.00000 21 2S 0.29533 -0.18957 0.29473 -0.02383 0.00004 22 2PX -0.04834 0.36516 -0.05914 0.24376 -0.00009 23 2PY 0.06225 -0.10278 0.06217 -0.13075 0.00005 24 2PZ -0.00003 0.00001 0.00000 0.00002 0.03102 25 3S -0.48241 0.09137 -0.26734 -0.71342 0.00012 26 3PX -0.32132 -0.53272 -0.20164 -0.38176 0.00019 27 3PY -0.29521 -0.12681 -0.21010 -0.21964 0.00002 28 3PZ 0.00006 0.00000 -0.00002 -0.00014 -0.36030 29 4XX -0.18343 0.19933 -0.14623 0.02322 -0.00003 30 4YY -0.04727 -0.38039 -0.15872 -0.11845 0.00002 31 4ZZ 0.35578 -0.00885 0.38034 -0.05657 0.00008 32 4XY -0.12838 -0.20534 -0.17922 -0.33605 0.00015 33 4XZ 0.00016 0.00001 0.00003 0.00022 0.49643 34 4YZ 0.00023 0.00001 -0.00003 -0.00020 -0.51275 35 3 C 1S 0.02991 -0.02320 0.05378 -0.04150 0.00001 36 2S 0.55009 -0.02250 0.37061 -0.42408 0.00014 37 2PX 0.12192 -0.00485 0.11540 -0.15133 0.00006 38 2PY 0.21822 0.17591 -0.04392 -0.12345 0.00005 39 2PZ 0.00003 0.00000 0.00002 0.00007 0.16067 40 3S -0.47043 0.09758 -1.21937 0.99562 -0.00020 41 3PX -0.46074 -0.00480 -0.54717 0.90800 -0.00027 42 3PY -0.03918 0.15184 -0.76302 0.47494 -0.00010 43 3PZ -0.00002 -0.00001 0.00002 0.00017 0.38402 44 4XX -0.07721 0.39875 0.02654 0.40182 -0.00018 45 4YY -0.34757 -0.24284 -0.47780 -0.17778 0.00012 46 4ZZ 0.53944 -0.23369 0.52044 -0.39781 0.00012 47 4XY 0.01089 -0.50709 -0.01449 -0.15626 0.00008 48 4XZ -0.00005 0.00002 0.00002 0.00028 0.63705 49 4YZ -0.00005 -0.00001 0.00005 0.00012 0.23946 50 4 N 1S 0.01225 -0.01240 -0.01482 -0.00897 0.00001 51 2S 0.45519 -0.19204 0.09510 0.45986 -0.00022 52 2PX 0.08757 -0.15155 0.01409 0.46413 -0.00021 53 2PY -0.17469 -0.09672 -0.21247 0.09167 -0.00001 54 2PZ 0.00002 0.00000 0.00000 0.00003 0.05064 55 3S -0.56710 0.39998 0.00000 -0.12404 0.00002 56 3PX -0.07170 0.58243 -0.31199 -0.21618 0.00011 57 3PY 0.32943 0.48897 -0.37121 0.18955 -0.00005 58 3PZ -0.00002 0.00002 -0.00002 -0.00006 -0.10758 59 4XX 0.10101 0.25635 -0.00396 -0.17957 0.00007 60 4YY -0.27414 -0.18456 0.09489 0.24537 -0.00011 61 4ZZ 0.36214 -0.13486 -0.02938 0.12906 -0.00005 62 4XY -0.23011 0.18402 -0.00467 -0.02793 0.00000 63 4XZ -0.00005 0.00001 0.00001 0.00006 0.20089 64 4YZ 0.00008 0.00000 0.00007 0.00027 0.60127 65 5 C 1S 0.03402 -0.01646 -0.07062 0.04661 -0.00001 66 2S 0.35560 -0.20823 -0.66599 0.25894 -0.00004 67 2PX -0.10396 0.20617 0.03004 0.00049 0.00000 68 2PY 0.02999 0.19452 0.15964 -0.09738 0.00003 69 2PZ -0.00001 0.00001 0.00000 -0.00002 -0.04398 70 3S -0.91339 -0.43407 2.04758 -0.52508 0.00001 71 3PX -0.29509 0.06616 -0.02124 0.75593 -0.00033 72 3PY 0.14780 0.02078 -1.33304 0.63191 -0.00014 73 3PZ 0.00005 0.00000 -0.00003 -0.00002 -0.09087 74 4XX -0.31264 -0.07641 0.18016 -0.65219 0.00026 75 4YY -0.14754 0.15199 0.53623 0.39310 -0.00024 76 4ZZ 0.50250 -0.20424 -0.75756 0.41229 -0.00009 77 4XY 0.26202 0.54569 -0.39413 -0.50073 0.00024 78 4XZ 0.00006 0.00001 0.00003 0.00012 0.38389 79 4YZ -0.00017 0.00000 0.00002 0.00000 0.04454 80 6 H 1S 0.06517 -0.25099 -0.21571 -0.16238 0.00010 81 2S 0.09914 0.12813 0.44776 -0.22574 0.00005 82 7 H 1S 0.04858 0.15882 0.04609 -0.01668 0.00000 83 2S -0.11365 -0.05019 -0.27382 0.31531 -0.00009 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.32805 2.35393 2.45209 2.53236 2.53941 1 1 S 1S -0.03180 0.00000 0.00012 0.00000 -0.00423 2 2S 0.11144 -0.00001 -0.01433 0.00000 0.00979 3 2PX -0.10504 0.00001 -0.01801 0.00000 -0.00115 4 2PY -0.06627 0.00001 -0.02543 0.00000 -0.02816 5 2PZ 0.00000 0.00411 0.00000 0.00188 0.00000 6 3S -0.81748 0.00009 -0.04233 0.00002 -0.10953 7 3PX 0.58004 -0.00006 0.08502 0.00000 -0.01418 8 3PY 0.34635 -0.00006 0.14057 -0.00001 0.17935 9 3PZ -0.00001 -0.01214 0.00000 -0.00846 0.00000 10 4S -0.82225 0.00008 -0.02100 -0.00006 0.40248 11 4PX 0.34233 -0.00003 -0.01493 0.00004 -0.24961 12 4PY 0.00682 -0.00002 -0.01180 0.00000 0.04507 13 4PZ 0.00000 0.06067 0.00000 -0.01180 0.00000 14 5XX -0.01574 -0.00001 -0.18962 -0.00001 0.06712 15 5YY 0.06920 0.00000 0.20447 0.00001 -0.06430 16 5ZZ 0.41421 -0.00005 -0.02819 -0.00001 0.03416 17 5XY -0.28408 0.00005 -0.09510 0.00000 -0.12045 18 5XZ 0.00001 -0.01232 0.00000 0.01732 0.00000 19 5YZ 0.00001 0.04354 0.00000 -0.05450 -0.00001 20 2 N 1S -0.05422 0.00001 -0.00561 0.00000 -0.01471 21 2S -0.86096 0.00010 -0.04300 0.00002 -0.17239 22 2PX -0.02536 0.00001 0.01311 -0.00001 0.02864 23 2PY -0.07849 0.00000 0.03051 0.00001 -0.03914 24 2PZ 0.00000 -0.03207 0.00000 0.04343 0.00001 25 3S 2.61535 -0.00030 0.36978 -0.00008 0.76110 26 3PX -0.13246 -0.00001 0.15675 0.00002 -0.11672 27 3PY 1.05275 -0.00012 0.37051 -0.00004 0.35563 28 3PZ -0.00005 0.03164 -0.00001 0.22900 0.00003 29 4XX 0.43292 -0.00007 -0.55730 0.00002 0.04680 30 4YY 0.29244 -0.00003 0.55785 0.00000 0.01596 31 4ZZ -0.81388 0.00011 -0.00725 -0.00002 -0.14153 32 4XY 0.34731 -0.00005 -0.07221 -0.00003 0.18098 33 4XZ 0.00007 0.18339 -0.00001 -0.58169 -0.00010 34 4YZ -0.00006 0.06721 -0.00002 0.24147 0.00004 35 3 C 1S 0.02795 0.00000 0.02609 -0.00001 0.04947 36 2S 0.04783 -0.00001 0.03975 0.00005 -0.29824 37 2PX -0.18757 0.00002 0.18620 -0.00001 0.02675 38 2PY 0.38583 -0.00006 -0.25205 0.00008 -0.46116 39 2PZ 0.00000 -0.03632 0.00001 -0.04005 -0.00001 40 3S -0.96040 0.00006 -0.86768 0.00033 -2.05669 41 3PX -0.62016 0.00006 -0.40815 0.00008 -0.54259 42 3PY 0.07064 -0.00003 -0.55128 0.00015 -0.86749 43 3PZ -0.00002 -0.22380 0.00000 -0.11807 -0.00002 44 4XX -0.08532 0.00002 -0.48911 -0.00002 0.22958 45 4YY -0.18020 -0.00001 0.28176 0.00010 -0.55919 46 4ZZ 0.41169 -0.00004 0.28269 -0.00011 0.50288 47 4XY -0.16704 0.00003 -0.38108 0.00003 -0.22819 48 4XZ 0.00003 -0.02499 0.00000 -0.56563 -0.00009 49 4YZ -0.00006 -0.60761 0.00000 0.60952 0.00011 50 4 N 1S 0.01418 0.00000 -0.02782 0.00002 -0.09429 51 2S 0.52135 -0.00006 -0.27113 0.00013 -0.81601 52 2PX 0.11800 0.00000 0.13446 -0.00004 0.21342 53 2PY -0.12554 0.00001 0.20700 0.00003 -0.13631 54 2PZ 0.00001 0.00673 0.00000 -0.01035 0.00000 55 3S -0.98812 0.00016 1.29555 -0.00069 4.27127 56 3PX -0.32985 0.00003 0.20770 -0.00024 1.51696 57 3PY 0.38377 -0.00006 -0.38971 0.00014 -0.84428 58 3PZ 0.00005 0.56673 0.00000 0.08698 0.00004 59 4XX 0.01114 -0.00003 -0.15122 -0.00012 0.63041 60 4YY -0.31253 0.00005 0.34808 -0.00008 0.40359 61 4ZZ 0.37588 -0.00003 -0.27502 0.00018 -0.93637 62 4XY 0.00278 0.00001 0.31174 -0.00001 -0.05704 63 4XZ 0.00009 0.77275 0.00001 0.46552 0.00011 64 4YZ -0.00002 -0.37270 0.00002 0.55962 0.00010 65 5 C 1S -0.00481 0.00000 -0.00973 -0.00001 0.04118 66 2S -0.15495 -0.00001 -0.06543 0.00008 -0.40914 67 2PX -0.06936 0.00002 0.17938 -0.00009 0.55420 68 2PY 0.02009 0.00000 0.05287 -0.00004 0.20638 69 2PZ -0.00001 -0.09937 0.00000 -0.09901 0.00000 70 3S 0.96305 -0.00008 -0.19586 0.00030 -2.05934 71 3PX 0.02738 0.00003 0.07838 -0.00011 0.66356 72 3PY -0.45120 0.00002 0.06784 -0.00009 0.77208 73 3PZ -0.00005 -0.30497 0.00000 -0.10100 0.00001 74 4XX -0.13245 -0.00002 -0.57894 0.00001 -0.18798 75 4YY 0.28483 -0.00002 0.51850 0.00003 -0.24156 76 4ZZ -0.09680 0.00004 -0.01949 -0.00006 0.52746 77 4XY -0.09059 -0.00002 0.36000 0.00008 -0.43778 78 4XZ 0.00009 0.58856 0.00000 0.47573 0.00006 79 4YZ 0.00006 0.37851 0.00001 0.07273 -0.00001 80 6 H 1S -0.15013 0.00001 -0.34944 -0.00004 0.26342 81 2S 0.10893 0.00000 0.13617 0.00002 -0.21258 82 7 H 1S 0.19786 -0.00003 0.31431 -0.00003 0.15169 83 2S -0.13368 0.00001 -0.30138 0.00003 -0.14708 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.68104 2.91147 2.94439 3.77349 3.91273 1 1 S 1S -0.00924 0.00221 -0.00854 0.01518 -0.05425 2 2S 0.05697 -0.01034 0.03984 -0.08199 0.25283 3 2PX -0.02703 0.00557 -0.01371 -0.01678 0.01723 4 2PY -0.01695 0.04443 0.02968 0.01928 -0.00618 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.21262 0.05590 -0.25736 0.52966 -2.08168 7 3PX 0.09594 -0.03829 0.06913 0.19890 -0.09876 8 3PY 0.05048 -0.22925 -0.10960 0.02293 0.09920 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.43909 0.06553 -0.19305 -0.89468 0.25001 11 4PX 0.13830 -0.07489 0.11053 0.45829 -0.08947 12 4PY 0.11279 -0.28604 0.07056 0.24622 0.00023 13 4PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 14 5XX 0.05660 -0.01564 0.06504 -0.31290 0.92672 15 5YY 0.02294 0.00885 0.08466 -0.23566 0.91295 16 5ZZ 0.18425 -0.03789 0.13049 -0.23275 0.90119 17 5XY -0.08973 0.18877 0.07119 0.05414 -0.01807 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 20 2 N 1S 0.06364 -0.01429 0.05612 -0.47754 -0.11276 21 2S 0.33604 0.01422 -0.18771 0.78785 0.20798 22 2PX 0.20190 -0.12295 0.25112 0.10780 -0.04430 23 2PY -0.15354 0.15419 -0.09405 -0.18151 -0.01109 24 2PZ 0.00001 -0.00001 0.00001 0.00001 0.00000 25 3S -2.44322 0.88432 -0.80659 4.23662 1.31932 26 3PX 1.52892 -0.89850 0.54229 -0.28543 -0.28222 27 3PY -0.75753 0.05978 -0.05228 0.82373 0.46099 28 3PZ 0.00003 -0.00001 0.00001 -0.00003 -0.00001 29 4XX -0.51966 0.14856 -0.49848 -1.54275 -0.36212 30 4YY 0.01503 0.02002 0.46828 -1.38794 -0.32547 31 4ZZ 0.52641 -0.07721 0.26560 -1.58863 -0.34053 32 4XY 1.00428 -0.54057 0.04679 0.09454 -0.14098 33 4XZ -0.00004 0.00002 -0.00002 0.00000 0.00000 34 4YZ 0.00003 -0.00001 0.00000 -0.00001 0.00000 35 3 C 1S -0.03815 -0.01602 -0.04791 -0.03098 -0.15128 36 2S 0.58176 0.02721 0.29014 0.35774 0.99188 37 2PX 0.68964 -0.32079 0.16837 0.19388 -0.03977 38 2PY -0.11801 0.62698 0.00174 -0.10240 0.05087 39 2PZ 0.00002 -0.00001 0.00000 0.00001 0.00000 40 3S 2.77663 0.33916 1.18498 -0.92836 -1.72514 41 3PX 1.18812 -0.81041 0.22433 -0.88530 -0.64349 42 3PY 0.02982 1.18366 -0.17313 0.39152 -0.80322 43 3PZ 0.00003 -0.00002 0.00001 -0.00002 -0.00001 44 4XX 0.61977 -0.64669 -0.15165 -0.01957 -0.64271 45 4YY 0.03604 0.75435 0.32476 -0.10774 -0.41204 46 4ZZ -0.50510 -0.07301 -0.36180 -0.11106 -0.53671 47 4XY -0.18602 0.21604 -0.97177 -0.20078 -0.10857 48 4XZ 0.00003 -0.00002 0.00001 0.00001 0.00000 49 4YZ -0.00001 0.00000 -0.00002 -0.00001 0.00000 50 4 N 1S 0.00023 -0.00162 0.06596 0.13650 -0.46852 51 2S 0.29926 -0.03496 -0.10493 -0.13681 0.52639 52 2PX 0.18264 0.21917 -0.03074 0.00099 -0.22915 53 2PY 0.07429 0.26607 0.09486 -0.09003 0.04582 54 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 55 3S -0.63904 0.34771 -1.02243 -1.42806 5.20941 56 3PX 0.00837 1.24836 -0.14983 -0.21026 1.17572 57 3PY 0.87367 1.55885 -0.00289 0.20285 -0.75563 58 3PZ 0.00000 0.00004 0.00000 -0.00001 0.00002 59 4XX 0.36629 1.06486 0.30172 0.33465 -1.41453 60 4YY -0.38942 -0.96357 -0.31297 0.34795 -1.35526 61 4ZZ 0.03698 -0.06018 0.32156 0.51201 -1.54889 62 4XY 0.42262 0.49740 -0.79020 -0.04686 -0.15495 63 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00000 64 4YZ 0.00001 0.00001 -0.00002 0.00000 0.00000 65 5 C 1S 0.00664 0.00498 -0.01650 0.08500 0.03308 66 2S -0.15797 -0.44213 0.06473 -0.73231 -0.05886 67 2PX 0.25426 0.60556 -0.20072 0.02114 -0.14136 68 2PY 0.11945 0.22977 0.02815 -0.00011 -0.05475 69 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 70 3S -0.20283 -1.31440 0.59991 0.60969 -1.85783 71 3PX 0.31550 1.06725 -0.23705 -0.23150 0.72041 72 3PY -0.22358 0.05768 -0.14824 -0.42322 0.78175 73 3PZ 0.00001 0.00002 -0.00001 -0.00001 0.00003 74 4XX -0.40469 -0.45350 0.43459 0.40885 0.33765 75 4YY 0.23178 0.11983 -0.33148 0.33114 0.00338 76 4ZZ 0.08161 0.19875 -0.14887 0.34947 0.15332 77 4XY -0.16312 -0.51639 -0.30533 -0.03786 0.07903 78 4XZ -0.00001 -0.00002 0.00001 0.00000 0.00001 79 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 80 6 H 1S -0.04911 0.07470 0.15653 -0.00895 0.03060 81 2S 0.10068 -0.00319 -0.06728 0.14416 -0.18892 82 7 H 1S -0.19922 0.00024 0.25234 0.06138 0.13374 83 2S 0.22924 -0.04671 -0.25170 -0.18451 -0.32231 81 82 83 (A)--V (A)--V (A)--V EIGENVALUES -- 3.92176 4.15731 4.21921 1 1 S 1S 0.14160 0.06033 -0.01687 2 2S -0.66224 -0.26914 0.08878 3 2PX -0.03211 -0.02365 0.00568 4 2PY -0.01468 0.00214 -0.01778 5 2PZ 0.00000 0.00000 0.00000 6 3S 5.37239 2.41580 -0.68895 7 3PX 0.20183 0.03574 0.03091 8 3PY 0.08045 0.00840 0.03743 9 3PZ 0.00000 0.00000 0.00000 10 4S -0.61969 0.38204 -0.63453 11 4PX 0.11116 -0.22879 0.36413 12 4PY -0.04285 0.06501 -0.16235 13 4PZ -0.00001 0.00001 0.00000 14 5XX -2.37532 -1.08486 0.30029 15 5YY -2.38693 -1.05958 0.34642 16 5ZZ -2.27934 -0.98130 0.32457 17 5XY -0.06263 0.01655 -0.07169 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 N 1S -0.06397 0.12160 -0.03696 21 2S -0.11570 -0.21391 -0.01837 22 2PX 0.03699 -0.16867 -0.16334 23 2PY -0.02796 0.11942 0.06254 24 2PZ 0.00000 -0.00001 0.00000 25 3S 1.08985 -1.37876 0.65357 26 3PX 0.05584 0.11022 -0.16584 27 3PY 0.45023 -0.17568 0.23563 28 3PZ -0.00001 0.00000 -0.00001 29 4XX -0.16425 0.60136 0.16028 30 4YY -0.03953 0.48795 -0.07927 31 4ZZ -0.22507 0.31819 -0.16503 32 4XY 0.18185 -0.04549 -0.11937 33 4XZ -0.00001 0.00001 0.00001 34 4YZ -0.00001 0.00000 -0.00001 35 3 C 1S 0.04139 -0.29818 -0.32121 36 2S -0.07393 1.86921 2.09853 37 2PX 0.03910 -0.14399 -0.13179 38 2PY 0.05387 -0.03109 -0.09571 39 2PZ 0.00000 -0.00001 0.00000 40 3S -1.16865 1.36571 0.86947 41 3PX -0.59989 0.41925 -0.32215 42 3PY -0.55104 -0.02058 0.12532 43 3PZ -0.00001 0.00002 0.00000 44 4XX 0.09775 -1.29093 -1.39996 45 4YY 0.20650 -1.33248 -1.56554 46 4ZZ 0.17132 -1.11639 -1.18605 47 4XY -0.14801 0.14304 0.13361 48 4XZ 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00001 0.00000 50 4 N 1S -0.18508 0.03468 0.12020 51 2S 0.30737 -0.08840 -0.21901 52 2PX 0.01660 -0.10376 0.22378 53 2PY 0.05712 -0.15941 -0.12338 54 2PZ 0.00000 0.00000 0.00001 55 3S 1.94228 -0.33410 -1.15020 56 3PX 0.43075 -0.19937 0.00610 57 3PY -0.23844 -0.10731 0.05430 58 3PZ 0.00001 -0.00001 0.00000 59 4XX -0.46216 -0.07160 0.61956 60 4YY -0.63411 0.32968 0.71584 61 4ZZ -0.58774 0.10302 0.29481 62 4XY -0.03069 -0.04347 0.12196 63 4XZ 0.00000 -0.00001 0.00001 64 4YZ 0.00000 0.00000 0.00000 65 5 C 1S -0.18701 0.30468 -0.31609 66 2S 0.92759 -1.87464 1.89140 67 2PX 0.01160 -0.06277 0.19262 68 2PY 0.02153 -0.07019 0.09566 69 2PZ 0.00000 0.00000 0.00001 70 3S 0.23023 -1.06897 1.62236 71 3PX 0.32399 -0.15876 0.07844 72 3PY -0.17183 0.23366 -0.16823 73 3PZ 0.00000 0.00000 -0.00001 74 4XX -0.55105 1.25727 -1.46919 75 4YY -0.60711 1.23741 -1.24774 76 4ZZ -0.70492 1.13973 -1.17252 77 4XY -0.18902 0.02403 -0.09528 78 4XZ 0.00000 0.00000 -0.00001 79 4YZ 0.00000 0.00000 0.00000 80 6 H 1S 0.13017 -0.15519 0.10393 81 2S -0.05682 0.19634 -0.27010 82 7 H 1S 0.01219 0.12802 0.11259 83 2S -0.21976 -0.15560 -0.36286 DENSITY MATRIX. 1 2 3 4 5 1 1 S 1S 2.15392 2 2S -0.60079 2.35512 3 2PX -0.00676 0.03272 2.07333 4 2PY -0.00005 0.00017 -0.00653 2.04599 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.09046 6 3S 0.03355 -0.40901 -0.06629 0.00115 0.00000 7 3PX 0.01876 -0.08992 -0.22299 0.01814 0.00000 8 3PY -0.00013 0.00049 0.01781 -0.14944 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27475 10 4S 0.06210 -0.25140 -0.14006 -0.00101 0.00000 11 4PX 0.00979 -0.04767 -0.08926 0.01346 0.00000 12 4PY 0.00236 -0.00994 0.00798 -0.04945 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.17955 14 5XX 0.02589 -0.03155 0.01214 0.00322 0.00000 15 5YY 0.02552 -0.03052 0.00689 -0.00426 0.00000 16 5ZZ 0.02504 -0.02783 -0.01198 0.00058 0.00000 17 5XY 0.00012 -0.00057 0.00138 0.02703 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.01325 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00440 20 2 N 1S 0.00059 -0.00185 -0.01578 -0.01354 0.00000 21 2S -0.00278 0.01057 0.02717 0.02689 0.00000 22 2PX 0.00763 -0.03271 0.08284 0.09815 0.00000 23 2PY 0.01391 -0.05756 0.09077 0.07890 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05371 25 3S -0.00657 0.03524 0.07154 0.02663 0.00000 26 3PX -0.00093 0.00324 0.03303 0.04795 0.00000 27 3PY 0.01039 -0.03803 0.06693 0.06208 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03231 29 4XX 0.00075 -0.00370 -0.00615 0.00311 0.00000 30 4YY 0.00132 -0.00584 0.01018 0.00472 0.00000 31 4ZZ -0.00083 0.00313 -0.00545 -0.00319 0.00000 32 4XY 0.00129 -0.00665 0.00788 0.00742 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00769 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00790 35 3 C 1S 0.00079 -0.00350 0.00945 -0.00089 0.00000 36 2S -0.00131 0.00548 -0.02547 0.00380 0.00000 37 2PX -0.00291 0.01169 -0.02699 -0.02170 0.00000 38 2PY -0.00293 0.01239 -0.00517 0.02264 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.05840 40 3S -0.00521 0.01338 -0.04671 -0.00668 0.00000 41 3PX -0.00578 0.01898 -0.02763 -0.01083 0.00000 42 3PY -0.00266 0.00923 0.01763 0.00149 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.05188 44 4XX 0.00065 -0.00231 0.00793 0.00305 0.00000 45 4YY -0.00038 0.00180 -0.00403 -0.00401 0.00000 46 4ZZ 0.00037 -0.00129 0.00011 0.00061 0.00000 47 4XY 0.00064 -0.00216 0.00358 0.00571 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00336 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00265 50 4 N 1S 0.00017 -0.00082 0.00545 0.00389 0.00000 51 2S -0.00078 0.00250 -0.01377 -0.00692 0.00000 52 2PX -0.00528 0.02178 -0.03936 0.04257 0.00000 53 2PY 0.00556 -0.02295 0.02572 -0.00147 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.05758 55 3S 0.00213 -0.00692 -0.04153 -0.03574 0.00000 56 3PX -0.00294 0.01265 -0.03913 0.02777 0.00000 57 3PY 0.00377 -0.01621 0.02879 -0.01537 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.05294 59 4XX -0.00027 0.00080 0.00200 -0.00011 0.00000 60 4YY -0.00017 0.00073 -0.00202 0.00305 0.00000 61 4ZZ -0.00005 -0.00033 0.00066 -0.00087 0.00000 62 4XY 0.00019 -0.00085 0.00084 0.00099 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00051 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00405 65 5 C 1S -0.00113 0.00513 -0.02240 0.02270 0.00000 66 2S 0.00101 -0.00350 0.04090 -0.04404 0.00000 67 2PX 0.00723 -0.03104 0.06995 -0.09919 0.00000 68 2PY -0.00889 0.03774 -0.07355 0.07845 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07769 70 3S -0.00565 0.02504 0.08459 -0.05385 0.00000 71 3PX -0.00270 0.01142 0.01671 -0.05220 0.00000 72 3PY -0.00308 0.00973 -0.05489 0.02577 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05399 74 4XX 0.00122 -0.00548 -0.00194 -0.00576 0.00000 75 4YY 0.00010 -0.00044 0.00572 0.00057 0.00000 76 4ZZ -0.00048 0.00197 -0.00257 0.00163 0.00000 77 4XY -0.00182 0.00852 -0.00789 0.00856 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00983 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00627 80 6 H 1S -0.00445 0.01934 -0.01583 0.02434 0.00000 81 2S -0.00303 0.01365 -0.01121 0.04184 0.00000 82 7 H 1S 0.00210 -0.00857 0.01863 0.01787 0.00000 83 2S 0.00026 -0.00129 0.03291 0.02134 0.00000 6 7 8 9 10 6 3S 1.23421 7 3PX 0.17671 0.75036 8 3PY -0.00927 -0.04655 0.55082 9 3PZ -0.00001 0.00001 0.00000 0.88434 10 4S 0.47939 0.32047 0.00401 -0.00001 0.29607 11 4PX 0.10181 0.21230 -0.03870 0.00001 0.09429 12 4PY 0.02131 -0.02397 0.09175 0.00000 0.01322 13 4PZ 0.00000 0.00001 0.00000 0.43349 0.00000 14 5XX -0.00661 -0.04399 -0.00936 0.00000 -0.01819 15 5YY -0.01389 -0.02145 0.01132 0.00000 -0.01188 16 5ZZ -0.01913 0.03423 -0.00153 0.00000 0.00968 17 5XY 0.00346 -0.00421 -0.08100 0.00000 -0.00104 18 5XZ 0.00000 0.00000 0.00000 -0.03758 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01165 0.00000 20 2 N 1S 0.02093 0.03185 0.02434 0.00000 0.03095 21 2S -0.05409 -0.06314 -0.05245 0.00000 -0.06660 22 2PX 0.06405 -0.21499 -0.24810 0.00000 -0.06498 23 2PY 0.15187 -0.23582 -0.21160 0.00001 -0.02996 24 2PZ 0.00000 0.00001 0.00000 0.13440 0.00000 25 3S -0.14643 -0.11892 -0.01686 0.00000 -0.11467 26 3PX -0.01269 -0.07756 -0.11025 0.00000 -0.04362 27 3PY 0.08483 -0.14881 -0.14053 0.00001 -0.01891 28 3PZ 0.00000 0.00001 0.00000 0.08116 0.00000 29 4XX 0.00713 0.01345 -0.00328 0.00000 0.00750 30 4YY 0.01350 -0.02414 -0.01160 0.00000 -0.00375 31 4ZZ -0.00355 0.00763 0.00485 0.00000 0.00279 32 4XY 0.01280 -0.01750 -0.01457 0.00000 -0.00162 33 4XZ 0.00000 0.00000 0.00000 0.01875 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.01773 0.00000 35 3 C 1S 0.00657 -0.02716 0.00304 0.00000 0.00339 36 2S -0.01468 0.07356 -0.01220 0.00000 0.00369 37 2PX -0.03410 0.07838 0.05824 0.00000 -0.00482 38 2PY -0.03984 0.02025 -0.06106 0.00000 -0.03528 39 2PZ 0.00000 0.00000 0.00000 -0.16484 0.00000 40 3S 0.00345 0.09904 -0.02027 0.00000 0.02175 41 3PX -0.02132 0.05682 0.01256 0.00000 -0.00028 42 3PY -0.00390 -0.05559 -0.03012 0.00000 -0.02444 43 3PZ 0.00000 0.00000 0.00000 -0.13970 0.00000 44 4XX 0.00623 -0.02168 -0.00903 0.00000 -0.00531 45 4YY -0.00552 0.01133 0.00849 0.00000 0.00184 46 4ZZ 0.00203 -0.00075 -0.00144 0.00000 0.00144 47 4XY 0.00583 -0.01014 -0.01546 0.00000 -0.00373 48 4XZ 0.00000 0.00000 0.00000 0.00910 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00703 0.00000 50 4 N 1S 0.00248 -0.01290 -0.01401 0.00000 -0.01806 51 2S -0.00457 0.03658 0.01839 0.00000 0.03956 52 2PX -0.05914 0.11567 -0.12074 0.00000 -0.04733 53 2PY 0.06872 -0.07768 0.00905 0.00000 0.04897 54 2PZ 0.00000 0.00000 0.00000 -0.16053 0.00000 55 3S -0.00196 0.08342 0.15148 0.00001 0.08625 56 3PX -0.03903 0.09958 -0.06813 0.00000 -0.02152 57 3PY 0.05053 -0.07796 0.02130 0.00000 0.02391 58 3PZ 0.00000 0.00000 0.00000 -0.14504 0.00000 59 4XX -0.00107 -0.00550 -0.00225 0.00000 -0.00648 60 4YY -0.00194 0.00704 -0.00865 0.00000 -0.00045 61 4ZZ 0.00198 -0.00138 -0.00059 0.00000 0.00147 62 4XY 0.00280 -0.00188 -0.00246 0.00000 0.00380 63 4XZ 0.00000 0.00000 0.00000 0.00122 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.01103 0.00000 65 5 C 1S -0.00266 0.05316 -0.05379 0.00000 0.04299 66 2S -0.00903 -0.10516 0.10655 0.00000 -0.07523 67 2PX 0.05545 -0.18092 0.25294 0.00000 -0.04118 68 2PY -0.08185 0.18765 -0.20253 -0.00001 0.03075 69 2PZ 0.00000 0.00001 0.00000 0.20198 0.00000 70 3S -0.06667 -0.17733 0.11527 0.00000 -0.11994 71 3PX -0.03526 -0.04163 0.12879 0.00000 -0.03505 72 3PY -0.01129 0.09645 -0.04520 -0.00001 0.03283 73 3PZ 0.00000 0.00000 0.00000 0.14565 0.00000 74 4XX 0.00995 0.00566 0.00964 0.00000 0.00939 75 4YY -0.00247 -0.00882 -0.00510 0.00000 -0.00802 76 4ZZ -0.00274 0.00335 -0.00262 0.00000 0.00199 77 4XY -0.01764 0.01821 -0.01780 0.00000 -0.00344 78 4XZ 0.00000 0.00000 0.00000 0.02457 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.01406 0.00000 80 6 H 1S -0.05325 0.04516 -0.07138 0.00000 -0.02885 81 2S -0.03750 0.05195 -0.11421 0.00000 -0.01778 82 7 H 1S 0.03012 -0.05357 -0.05112 0.00000 -0.00107 83 2S 0.02150 -0.09463 -0.06588 0.00000 -0.02209 11 12 13 14 15 11 4PX 0.07651 12 4PY -0.01596 0.03124 13 4PZ 0.00000 0.00000 0.21623 14 5XX -0.00765 0.00071 0.00000 0.00736 15 5YY -0.00857 0.00008 0.00000 -0.00248 0.00757 16 5ZZ 0.00695 0.00009 0.00000 -0.00080 -0.00169 17 5XY 0.00115 -0.00735 0.00000 0.00212 -0.00122 18 5XZ 0.00000 0.00000 -0.01626 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00637 0.00000 0.00000 20 2 N 1S -0.00045 -0.00420 0.00000 0.00015 -0.01163 21 2S 0.00110 0.01085 0.00000 -0.00052 0.02516 22 2PX -0.06151 -0.06250 0.00000 -0.00669 0.03020 23 2PY -0.03430 0.00896 0.00000 0.05048 -0.03869 24 2PZ 0.00000 0.00000 0.04679 0.00000 0.00000 25 3S -0.02876 0.02072 0.00000 -0.01087 0.04673 26 3PX -0.01970 -0.03490 0.00000 -0.00490 0.01539 27 3PY -0.02543 0.00541 0.00000 0.03155 -0.02484 28 3PZ 0.00000 0.00000 0.02826 0.00000 0.00000 29 4XX 0.00348 -0.00140 0.00000 -0.00106 -0.00020 30 4YY -0.00438 0.00063 0.00000 0.00411 -0.00290 31 4ZZ 0.00023 -0.00043 0.00000 -0.00141 0.00028 32 4XY -0.00544 -0.00297 0.00000 -0.00057 0.00248 33 4XZ 0.00000 0.00000 0.01010 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00724 0.00000 0.00000 35 3 C 1S -0.01756 0.00338 0.00000 -0.00372 0.00635 36 2S 0.03881 -0.00804 0.00000 0.00840 -0.01476 37 2PX 0.05654 0.04132 0.00000 0.02157 -0.02245 38 2PY 0.02223 -0.02955 0.00000 -0.00404 0.00746 39 2PZ 0.00000 0.00000 -0.10715 0.00000 0.00000 40 3S 0.03930 -0.02004 0.00000 0.00101 -0.01349 41 3PX 0.03012 -0.00201 0.00000 0.00455 -0.00902 42 3PY -0.01074 0.00192 0.00000 0.00657 -0.00249 43 3PZ 0.00000 0.00000 -0.08408 0.00000 0.00000 44 4XX -0.00500 0.00055 0.00000 0.00231 -0.00053 45 4YY 0.00218 -0.00078 0.00000 -0.00198 0.00145 46 4ZZ -0.00135 -0.00041 0.00000 -0.00071 0.00059 47 4XY -0.00070 -0.00734 0.00000 0.00144 -0.00127 48 4XZ 0.00000 0.00000 0.00349 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00427 0.00000 0.00000 50 4 N 1S 0.00644 -0.01110 0.00000 0.00115 -0.00105 51 2S -0.01026 0.02080 0.00000 -0.00305 0.00093 52 2PX 0.09136 -0.09172 0.00000 0.01219 -0.01620 53 2PY -0.05352 0.04270 0.00000 0.00661 -0.00629 54 2PZ 0.00000 0.00000 -0.10471 0.00000 0.00000 55 3S -0.02814 0.06650 0.00000 -0.02221 0.01884 56 3PX 0.06137 -0.05577 0.00000 0.00111 -0.00505 57 3PY -0.04253 0.03389 0.00000 0.00568 -0.00399 58 3PZ 0.00000 0.00000 -0.08672 0.00000 0.00000 59 4XX 0.00219 -0.00510 0.00000 0.00136 -0.00061 60 4YY 0.00344 -0.00220 0.00000 -0.00015 -0.00034 61 4ZZ -0.00146 0.00125 0.00000 -0.00026 0.00007 62 4XY -0.00367 0.00166 0.00000 -0.00083 0.00071 63 4XZ 0.00000 0.00000 -0.00086 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00676 0.00000 0.00000 65 5 C 1S -0.00002 0.01065 0.00000 -0.00282 -0.00710 66 2S -0.00719 -0.01981 0.00000 0.00438 0.01447 67 2PX -0.06337 0.05464 0.00000 -0.00686 0.02493 68 2PY 0.04711 -0.02080 0.00000 -0.01459 0.00233 69 2PZ 0.00000 0.00000 0.08738 0.00000 0.00000 70 3S -0.03140 -0.01692 0.00000 0.00654 0.01697 71 3PX -0.01502 0.01264 0.00000 -0.00868 0.01708 72 3PY 0.01927 -0.00089 0.00000 -0.01135 0.00542 73 3PZ 0.00000 0.00000 0.06555 0.00000 0.00000 74 4XX -0.00096 0.00403 0.00000 -0.00067 -0.00009 75 4YY 0.00027 -0.00272 0.00000 0.00076 0.00061 76 4ZZ -0.00066 0.00108 0.00000 -0.00063 -0.00013 77 4XY 0.00753 -0.00615 0.00000 -0.00020 -0.00088 78 4XZ 0.00000 0.00000 0.01327 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00614 0.00000 0.00000 80 6 H 1S 0.02414 -0.02331 0.00000 -0.00530 0.00840 81 2S 0.02951 -0.02669 0.00000 0.00069 -0.00195 82 7 H 1S -0.02355 -0.02397 0.00000 -0.00032 -0.00017 83 2S -0.02959 -0.02429 0.00000 0.00505 -0.00162 16 17 18 19 20 16 5ZZ 0.00360 17 5XY -0.00021 0.01486 18 5XZ 0.00000 0.00000 0.00347 19 5YZ 0.00000 0.00000 0.00078 0.00575 20 2 N 1S 0.00653 -0.01197 0.00000 0.00000 2.06970 21 2S -0.01309 0.02617 0.00000 0.00000 -0.13935 22 2PX -0.01909 0.03127 0.00000 0.00000 -0.00692 23 2PY -0.00445 0.04501 0.00000 0.00000 0.04642 24 2PZ 0.00000 0.00000 -0.02703 -0.04388 0.00000 25 3S -0.01855 0.02700 0.00000 0.00000 -0.25177 26 3PX -0.00819 0.01191 0.00000 0.00000 -0.01462 27 3PY -0.00163 0.02937 0.00000 0.00000 0.03324 28 3PZ 0.00000 0.00000 -0.01711 -0.03213 0.00000 29 4XX 0.00062 -0.00003 0.00000 0.00000 -0.01553 30 4YY -0.00065 0.00235 0.00000 0.00000 -0.00890 31 4ZZ 0.00057 -0.00146 0.00000 0.00000 -0.01081 32 4XY -0.00157 0.00211 0.00000 0.00000 -0.00300 33 4XZ 0.00000 0.00000 0.00000 0.00115 0.00000 34 4YZ 0.00000 0.00000 -0.00229 -0.00248 0.00000 35 3 C 1S -0.00204 -0.00006 0.00000 0.00000 0.01245 36 2S 0.00509 0.00077 0.00000 0.00000 -0.01866 37 2PX 0.00413 0.00648 0.00000 0.00000 -0.05695 38 2PY -0.00533 0.00611 0.00000 0.00000 0.02840 39 2PZ 0.00000 0.00000 -0.01650 -0.02608 0.00000 40 3S 0.00663 -0.00445 0.00000 0.00000 0.02597 41 3PX 0.00255 -0.00377 0.00000 0.00000 0.00581 42 3PY -0.00263 0.00823 0.00000 0.00000 0.01449 43 3PZ 0.00000 0.00000 -0.00800 -0.01667 0.00000 44 4XX -0.00089 0.00209 0.00000 0.00000 -0.00473 45 4YY 0.00014 -0.00198 0.00000 0.00000 0.00020 46 4ZZ -0.00003 -0.00004 0.00000 0.00000 0.00304 47 4XY -0.00037 -0.00022 0.00000 0.00000 0.00984 48 4XZ 0.00000 0.00000 -0.00141 -0.00177 0.00000 49 4YZ 0.00000 0.00000 -0.00003 0.00204 0.00000 50 4 N 1S -0.00164 -0.00050 0.00000 0.00000 0.00170 51 2S 0.00390 0.00245 0.00000 0.00000 -0.00129 52 2PX 0.00098 -0.01385 0.00000 0.00000 0.01533 53 2PY 0.00451 0.00766 0.00000 0.00000 -0.00495 54 2PZ 0.00000 0.00000 -0.00962 0.02235 0.00000 55 3S 0.00499 -0.00518 0.00000 0.00000 -0.04393 56 3PX 0.00064 -0.00772 0.00000 0.00000 0.00375 57 3PY 0.00136 0.00541 0.00000 0.00000 0.00511 58 3PZ 0.00000 0.00000 -0.00347 0.01414 0.00000 59 4XX -0.00060 -0.00182 0.00000 0.00000 0.00137 60 4YY 0.00018 0.00134 0.00000 0.00000 0.00020 61 4ZZ 0.00010 0.00059 0.00000 0.00000 0.00011 62 4XY 0.00030 0.00090 0.00000 0.00000 0.00036 63 4XZ 0.00000 0.00000 -0.00090 0.00196 0.00000 64 4YZ 0.00000 0.00000 0.00064 0.00075 0.00000 65 5 C 1S 0.00531 0.01490 0.00000 0.00000 -0.00084 66 2S -0.01111 -0.03046 0.00000 0.00000 0.00237 67 2PX -0.01397 -0.02574 0.00000 0.00000 -0.01078 68 2PY 0.01071 0.03778 0.00000 0.00000 -0.00450 69 2PZ 0.00000 0.00000 -0.01315 0.03583 0.00000 70 3S -0.01332 -0.02998 0.00000 0.00000 -0.00373 71 3PX -0.00618 -0.01863 0.00000 0.00000 -0.01756 72 3PY 0.00413 0.01068 0.00000 0.00000 -0.01222 73 3PZ 0.00000 0.00000 -0.00743 0.02619 0.00000 74 4XX 0.00051 -0.00085 0.00000 0.00000 -0.00060 75 4YY -0.00091 0.00047 0.00000 0.00000 0.00054 76 4ZZ 0.00043 0.00108 0.00000 0.00000 -0.00048 77 4XY 0.00086 0.00149 0.00000 0.00000 0.00044 78 4XZ 0.00000 0.00000 -0.00025 -0.00043 0.00000 79 4YZ 0.00000 0.00000 0.00113 -0.00076 0.00000 80 6 H 1S -0.00054 0.00897 0.00000 0.00000 -0.00043 81 2S 0.00157 0.01561 0.00000 0.00000 0.01093 82 7 H 1S -0.00005 -0.00148 0.00000 0.00000 0.02010 83 2S -0.00241 0.00144 0.00000 0.00000 0.02609 21 22 23 24 25 21 2S 0.44176 22 2PX 0.01115 0.44903 23 2PY -0.09583 -0.06580 0.58493 24 2PZ 0.00000 0.00000 0.00000 0.46841 25 3S 0.54967 0.09411 -0.22752 0.00001 0.74778 26 3PX 0.02854 0.19562 -0.06641 0.00000 0.06979 27 3PY -0.07539 -0.03919 0.37612 0.00000 -0.16060 28 3PZ 0.00000 0.00000 0.00000 0.32538 0.00001 29 4XX -0.00085 -0.00245 -0.00591 0.00000 -0.00276 30 4YY -0.01618 -0.00065 0.04458 0.00000 -0.02600 31 4ZZ -0.01151 0.00284 -0.01146 0.00000 -0.01038 32 4XY 0.00560 0.03075 -0.00573 0.00000 0.01227 33 4XZ 0.00000 0.00000 0.00000 -0.00859 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.03122 0.00000 35 3 C 1S -0.02345 0.07821 -0.04640 0.00000 0.00824 36 2S 0.03435 -0.16824 0.10305 -0.00001 -0.03721 37 2PX 0.12191 -0.26018 0.17253 -0.00001 0.09842 38 2PY -0.06510 0.15671 -0.03429 0.00001 -0.01834 39 2PZ 0.00000 -0.00001 0.00001 0.29481 0.00001 40 3S -0.06085 -0.10907 0.06217 0.00000 -0.14009 41 3PX -0.01370 -0.06104 0.01989 0.00000 -0.03342 42 3PY -0.02867 0.02458 0.08889 0.00000 -0.03052 43 3PZ 0.00000 0.00000 0.00000 0.17273 0.00000 44 4XX 0.00836 0.00036 0.02100 0.00000 0.00481 45 4YY -0.00052 0.00658 -0.02491 0.00000 0.00633 46 4ZZ -0.00605 0.00965 -0.00532 0.00000 -0.00387 47 4XY -0.02067 0.01470 0.00960 0.00000 -0.03099 48 4XZ 0.00000 0.00000 0.00000 0.02091 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.01284 0.00000 50 4 N 1S -0.00388 -0.00051 0.01759 0.00000 -0.02677 51 2S 0.00350 0.00454 -0.03620 0.00000 0.04930 52 2PX -0.03770 0.01309 -0.06769 0.00000 -0.12425 53 2PY 0.01982 -0.06222 0.08500 0.00000 0.00936 54 2PZ 0.00000 0.00000 0.00000 -0.07187 0.00000 55 3S 0.09550 -0.01053 -0.19607 -0.00001 0.23031 56 3PX -0.01121 0.01978 -0.07432 0.00000 -0.04883 57 3PY -0.00569 -0.03863 0.08875 0.00000 -0.01135 58 3PZ 0.00000 0.00000 0.00000 -0.06119 0.00000 59 4XX -0.00310 0.00294 -0.00280 0.00000 -0.00894 60 4YY -0.00099 -0.00091 0.00707 0.00000 -0.00351 61 4ZZ -0.00003 -0.00011 0.00259 0.00000 0.00001 62 4XY -0.00001 0.00308 -0.00017 0.00000 0.00208 63 4XZ 0.00000 0.00000 0.00000 -0.00673 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00999 0.00000 65 5 C 1S 0.00421 -0.00754 0.02439 0.00000 -0.00494 66 2S -0.00771 0.02022 -0.06380 0.00000 -0.00352 67 2PX 0.02034 -0.00312 -0.03672 0.00000 0.08449 68 2PY 0.01490 -0.00552 0.09261 0.00000 0.01794 69 2PZ 0.00000 0.00000 0.00000 -0.15610 0.00000 70 3S 0.00553 0.03251 -0.05484 0.00000 0.01397 71 3PX 0.03559 0.01529 -0.11508 0.00000 0.08646 72 3PY 0.02744 0.00025 -0.02225 0.00000 0.04868 73 3PZ 0.00000 0.00000 0.00000 -0.12904 0.00000 74 4XX 0.00151 -0.00505 -0.00787 0.00000 0.00432 75 4YY -0.00179 0.00604 0.00958 0.00000 -0.00263 76 4ZZ 0.00109 0.00060 -0.00116 0.00000 0.00237 77 4XY -0.00105 0.00140 -0.00202 0.00000 -0.00336 78 4XZ 0.00000 0.00000 0.00000 0.00316 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00203 0.00000 80 6 H 1S 0.00144 0.01693 0.03975 0.00000 0.00501 81 2S -0.02336 0.01287 0.08983 0.00000 -0.04416 82 7 H 1S -0.04492 0.03654 0.00968 0.00000 -0.09128 83 2S -0.05699 0.06737 0.03967 0.00000 -0.09698 26 27 28 29 30 26 3PX 0.09237 27 3PY -0.04231 0.24388 28 3PZ 0.00000 0.00000 0.22800 29 4XX -0.00033 -0.00336 0.00000 0.00083 30 4YY -0.00367 0.02863 0.00000 -0.00059 0.00392 31 4ZZ 0.00123 -0.00674 0.00000 0.00028 -0.00053 32 4XY 0.01314 -0.00339 0.00000 -0.00003 -0.00027 33 4XZ 0.00000 0.00000 -0.00591 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.02130 0.00000 0.00000 35 3 C 1S 0.02736 -0.02964 0.00000 -0.00375 -0.00211 36 2S -0.06047 0.06352 0.00000 0.00660 0.00419 37 2PX -0.11910 0.09559 -0.00001 -0.00820 0.01034 38 2PY 0.06763 -0.03013 0.00000 -0.00776 0.00386 39 2PZ 0.00000 0.00001 0.19634 0.00000 0.00000 40 3S -0.03634 0.04094 0.00000 0.00688 0.00299 41 3PX -0.02440 0.00771 0.00000 -0.00221 0.00209 42 3PY 0.00271 0.05546 0.00000 -0.00376 0.00836 43 3PZ 0.00000 0.00000 0.11588 0.00000 0.00000 44 4XX -0.00053 0.01355 0.00000 0.00004 0.00131 45 4YY 0.00386 -0.01618 0.00000 -0.00004 -0.00158 46 4ZZ 0.00356 -0.00302 0.00000 -0.00018 -0.00021 47 4XY 0.00706 0.00666 0.00000 0.00044 0.00119 48 4XZ 0.00000 0.00000 0.01434 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.01016 0.00000 0.00000 50 4 N 1S 0.00711 0.00847 0.00000 0.00031 0.00096 51 2S -0.01296 -0.01672 0.00000 -0.00066 -0.00214 52 2PX 0.04226 -0.05337 0.00000 0.00343 -0.00368 53 2PY -0.04959 0.06908 0.00000 0.00256 0.00200 54 2PZ 0.00000 0.00000 -0.07509 0.00000 0.00000 55 3S -0.02508 -0.11750 -0.00001 -0.00128 -0.01567 56 3PX 0.03325 -0.05447 0.00000 0.00242 -0.00489 57 3PY -0.03505 0.06480 0.00000 0.00017 0.00506 58 3PZ 0.00000 0.00000 -0.05737 0.00000 0.00000 59 4XX 0.00345 -0.00244 0.00000 0.00011 -0.00001 60 4YY 0.00030 0.00425 0.00000 0.00014 0.00046 61 4ZZ -0.00059 0.00190 0.00000 0.00002 0.00008 62 4XY 0.00011 0.00131 0.00000 0.00038 -0.00031 63 4XZ 0.00000 0.00000 -0.00644 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00633 0.00000 0.00000 65 5 C 1S -0.00804 0.01340 0.00000 0.00058 0.00140 66 2S 0.02151 -0.04082 0.00000 -0.00022 -0.00294 67 2PX -0.00897 -0.02882 0.00000 -0.00548 0.00042 68 2PY -0.00405 0.07149 0.00000 0.00359 0.00068 69 2PZ 0.00000 0.00000 -0.13154 0.00000 0.00000 70 3S 0.02933 -0.03586 0.00000 -0.00112 -0.00221 71 3PX 0.01327 -0.07742 0.00000 -0.00195 -0.00716 72 3PY -0.00025 -0.00948 0.00000 0.00201 -0.00436 73 3PZ 0.00000 0.00000 -0.10454 0.00000 0.00000 74 4XX -0.00361 -0.00462 0.00000 0.00013 -0.00066 75 4YY 0.00321 0.00571 0.00000 -0.00033 0.00092 76 4ZZ -0.00004 -0.00069 0.00000 0.00003 -0.00018 77 4XY 0.00262 -0.00141 0.00000 0.00018 -0.00027 78 4XZ 0.00000 0.00000 0.00297 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00044 0.00000 0.00000 80 6 H 1S 0.01298 0.03008 0.00000 0.00084 0.00099 81 2S 0.00836 0.05966 0.00000 0.00020 0.00559 82 7 H 1S 0.02326 0.01488 0.00000 0.00851 -0.00068 83 2S 0.03205 0.03180 0.00000 0.00461 0.00318 31 32 33 34 35 31 4ZZ 0.00080 32 4XY 0.00012 0.00246 33 4XZ 0.00000 0.00000 0.00077 34 4YZ 0.00000 0.00000 -0.00040 0.00221 35 3 C 1S 0.00343 0.00685 0.00000 0.00000 2.05183 36 2S -0.00616 -0.01457 0.00000 0.00000 -0.07155 37 2PX -0.00870 -0.01955 0.00000 0.00000 0.00606 38 2PY 0.00177 0.00152 0.00000 0.00000 0.00482 39 2PZ 0.00000 0.00000 -0.01414 0.01881 0.00000 40 3S -0.00147 -0.01028 0.00000 0.00000 -0.13457 41 3PX -0.00057 -0.00595 0.00000 0.00000 0.01070 42 3PY -0.00129 -0.00041 0.00000 0.00000 0.00226 43 3PZ 0.00000 0.00000 -0.00933 0.01054 0.00000 44 4XX -0.00072 0.00052 0.00000 0.00000 -0.01940 45 4YY 0.00056 0.00011 0.00000 0.00000 -0.01734 46 4ZZ 0.00046 0.00081 0.00000 0.00000 -0.01063 47 4XY 0.00026 0.00079 0.00000 0.00000 -0.00294 48 4XZ 0.00000 0.00000 -0.00033 0.00145 0.00000 49 4YZ 0.00000 0.00000 -0.00011 -0.00070 0.00000 50 4 N 1S -0.00051 0.00072 0.00000 0.00000 0.01022 51 2S 0.00106 -0.00118 0.00000 0.00000 -0.01955 52 2PX 0.00013 -0.00275 0.00000 0.00000 -0.00699 53 2PY 0.00039 0.00574 0.00000 0.00000 0.08364 54 2PZ 0.00000 0.00000 -0.00775 -0.00228 0.00000 55 3S 0.00336 0.00043 0.00000 0.00000 0.00868 56 3PX 0.00048 -0.00173 0.00000 0.00000 -0.01758 57 3PY -0.00043 0.00211 0.00000 0.00000 0.03159 58 3PZ 0.00000 0.00000 -0.00549 -0.00297 0.00000 59 4XX 0.00000 0.00025 0.00000 0.00000 0.00198 60 4YY -0.00024 -0.00054 0.00000 0.00000 -0.00871 61 4ZZ 0.00004 0.00022 0.00000 0.00000 0.00289 62 4XY 0.00023 0.00070 0.00000 0.00000 0.00293 63 4XZ 0.00000 0.00000 -0.00015 -0.00017 0.00000 64 4YZ 0.00000 0.00000 0.00070 -0.00064 0.00000 65 5 C 1S 0.00027 -0.00084 0.00000 0.00000 -0.00457 66 2S 0.00065 0.00215 0.00000 0.00000 0.01188 67 2PX -0.00028 0.00051 0.00000 0.00000 -0.00560 68 2PY -0.00040 -0.00231 0.00000 0.00000 -0.01396 69 2PZ 0.00000 0.00000 0.00509 -0.00498 0.00000 70 3S 0.00012 0.00363 0.00000 0.00000 0.01608 71 3PX 0.00114 0.00044 0.00000 0.00000 -0.00302 72 3PY 0.00072 -0.00006 0.00000 0.00000 -0.00415 73 3PZ 0.00000 0.00000 0.00446 -0.00491 0.00000 74 4XX 0.00022 0.00001 0.00000 0.00000 0.00273 75 4YY -0.00029 -0.00001 0.00000 0.00000 -0.00298 76 4ZZ 0.00007 0.00005 0.00000 0.00000 0.00007 77 4XY 0.00001 -0.00057 0.00000 0.00000 -0.00336 78 4XZ 0.00000 0.00000 0.00077 0.00029 0.00000 79 4YZ 0.00000 0.00000 -0.00014 -0.00039 0.00000 80 6 H 1S -0.00056 -0.00085 0.00000 0.00000 -0.01190 81 2S -0.00134 -0.00216 0.00000 0.00000 -0.01843 82 7 H 1S 0.00071 0.00478 0.00000 0.00000 -0.06732 83 2S 0.00067 0.00642 0.00000 0.00000 -0.02045 36 37 38 39 40 36 2S 0.35706 37 2PX -0.00563 0.42644 38 2PY -0.00465 0.02619 0.39944 39 2PZ 0.00000 0.00000 0.00000 0.33989 40 3S 0.24930 -0.06351 -0.01853 0.00000 0.21895 41 3PX -0.01828 0.10987 0.03461 0.00000 -0.01406 42 3PY -0.00262 0.04081 0.08274 0.00000 -0.00477 43 3PZ 0.00000 0.00000 0.00000 0.21048 0.00000 44 4XX 0.00130 0.00083 -0.01924 0.00000 0.00100 45 4YY -0.00303 -0.00588 0.01886 0.00000 -0.00405 46 4ZZ -0.01914 -0.00338 -0.00123 0.00000 -0.01072 47 4XY 0.00600 -0.02159 -0.00122 0.00000 0.01111 48 4XZ 0.00000 0.00000 0.00000 0.01314 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00153 0.00000 50 4 N 1S -0.01497 0.00269 -0.05536 0.00000 0.02903 51 2S 0.02926 -0.00611 0.11878 0.00000 -0.06266 52 2PX 0.01906 0.03006 0.01062 0.00000 0.04424 53 2PY -0.18111 0.01017 -0.35144 0.00000 -0.14998 54 2PZ 0.00000 0.00000 0.00000 0.17802 0.00000 55 3S -0.03746 -0.00465 0.12286 -0.00001 -0.14670 56 3PX 0.03695 0.00036 0.04946 -0.00001 0.05105 57 3PY -0.06938 0.00538 -0.15944 0.00000 -0.06316 58 3PZ 0.00000 0.00000 0.00000 0.11094 0.00000 59 4XX -0.00482 -0.00096 -0.00842 0.00000 -0.00014 60 4YY 0.01696 -0.00055 0.01231 0.00000 0.01471 61 4ZZ -0.00503 -0.00065 -0.00783 0.00000 -0.00156 62 4XY -0.00656 -0.01009 -0.01520 0.00000 -0.00501 63 4XZ 0.00000 0.00000 0.00000 0.00633 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.01583 0.00000 65 5 C 1S 0.01169 0.00963 0.01119 0.00000 0.01429 66 2S -0.03019 -0.02795 -0.02966 0.00000 -0.02149 67 2PX 0.01073 -0.02097 0.06490 0.00000 0.01982 68 2PY 0.03969 0.02651 0.01341 0.00000 0.05755 69 2PZ 0.00000 0.00000 0.00000 -0.04043 0.00000 70 3S -0.03637 -0.04585 -0.06343 0.00000 -0.01185 71 3PX 0.00013 -0.02075 0.06764 0.00000 -0.00364 72 3PY 0.00549 -0.00385 0.00855 0.00000 0.00528 73 3PZ 0.00000 0.00000 0.00000 -0.05316 0.00000 74 4XX -0.00588 0.00002 -0.00640 0.00000 -0.00890 75 4YY 0.00713 0.00118 0.01354 0.00000 0.00744 76 4ZZ 0.00008 -0.00173 0.00019 0.00000 0.00101 77 4XY 0.00814 0.00428 0.01486 0.00000 0.00626 78 4XZ 0.00000 0.00000 0.00000 -0.01251 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00251 0.00000 80 6 H 1S 0.03069 0.00826 0.04016 0.00000 0.04405 81 2S 0.04821 0.02810 0.06285 0.00000 0.05709 82 7 H 1S 0.13604 -0.22294 -0.14006 0.00000 0.13487 83 2S 0.04906 -0.16338 -0.10492 0.00000 0.06605 41 42 43 44 45 41 3PX 0.04609 42 3PY 0.00999 0.03958 43 3PZ 0.00000 0.00000 0.13219 44 4XX -0.00262 -0.00060 0.00000 0.00223 45 4YY 0.00022 -0.00110 0.00000 -0.00168 0.00251 46 4ZZ 0.00052 -0.00017 0.00000 0.00007 0.00013 47 4XY -0.00156 -0.00111 0.00000 0.00061 -0.00043 48 4XZ 0.00000 0.00000 0.00753 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00091 0.00000 0.00000 50 4 N 1S 0.01315 0.00090 0.00000 0.00486 -0.00991 51 2S -0.02479 -0.00322 0.00000 -0.01031 0.01982 52 2PX 0.08249 -0.04872 0.00000 -0.00171 0.00426 53 2PY -0.03159 -0.06235 0.00000 0.01753 -0.01446 54 2PZ 0.00000 0.00000 0.10825 0.00000 0.00000 55 3S -0.05183 -0.01604 -0.00001 -0.01681 0.02824 56 3PX 0.04294 -0.02074 0.00000 -0.00394 0.00425 57 3PY -0.02481 -0.01521 0.00000 0.00935 -0.00835 58 3PZ 0.00000 0.00000 0.06954 0.00000 0.00000 59 4XX 0.00446 -0.00414 0.00000 0.00059 -0.00038 60 4YY -0.00015 0.00420 0.00000 -0.00032 -0.00015 61 4ZZ -0.00098 0.00014 0.00000 0.00048 -0.00082 62 4XY -0.00572 -0.00314 0.00000 0.00063 -0.00042 63 4XZ 0.00000 0.00000 0.00334 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00989 0.00000 0.00000 65 5 C 1S 0.00176 0.01376 0.00000 -0.00036 -0.00133 66 2S 0.00543 -0.02828 0.00000 0.00108 0.00351 67 2PX -0.03138 0.04652 0.00000 -0.00154 -0.00236 68 2PY -0.01595 0.03148 0.00000 -0.00026 -0.00836 69 2PZ 0.00000 0.00000 -0.03862 0.00000 0.00000 70 3S -0.00097 -0.02412 0.00000 0.00482 -0.00171 71 3PX -0.00803 0.00609 0.00000 -0.00557 0.00613 72 3PY -0.01407 0.00224 0.00000 -0.00241 0.00056 73 3PZ 0.00000 0.00000 -0.04193 0.00000 0.00000 74 4XX -0.00182 -0.00366 0.00000 -0.00029 0.00082 75 4YY 0.00098 0.00541 0.00000 -0.00002 -0.00034 76 4ZZ -0.00114 0.00098 0.00000 -0.00006 -0.00023 77 4XY 0.00422 0.00090 0.00000 -0.00093 0.00082 78 4XZ 0.00000 0.00000 -0.00841 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00069 0.00000 0.00000 80 6 H 1S -0.00290 0.02168 0.00000 -0.00065 -0.00343 81 2S 0.01011 0.03167 0.00000 -0.00035 -0.00428 82 7 H 1S -0.06750 -0.04245 0.00000 0.00868 -0.00578 83 2S -0.04251 -0.02587 0.00000 0.00842 -0.00607 46 47 48 49 50 46 4ZZ 0.00124 47 4XY 0.00005 0.00373 48 4XZ 0.00000 0.00000 0.00095 49 4YZ 0.00000 0.00000 -0.00049 0.00129 50 4 N 1S 0.00242 0.00405 0.00000 0.00000 2.06779 51 2S -0.00486 -0.00833 0.00000 0.00000 -0.13280 52 2PX 0.00000 0.02769 0.00000 0.00000 0.04092 53 2PY 0.00961 -0.00462 0.00000 0.00000 -0.02386 54 2PZ 0.00000 0.00000 -0.00169 0.02198 0.00000 55 3S -0.00312 -0.02836 0.00000 0.00000 -0.24663 56 3PX -0.00110 0.01410 0.00000 0.00000 0.03049 57 3PY 0.00354 -0.00418 0.00000 0.00000 -0.01570 58 3PZ 0.00000 0.00000 -0.00195 0.01413 0.00000 59 4XX 0.00036 0.00218 0.00000 0.00000 -0.00895 60 4YY -0.00076 0.00021 0.00000 0.00000 -0.01250 61 4ZZ 0.00037 -0.00031 0.00000 0.00000 -0.01104 62 4XY 0.00043 -0.00029 0.00000 0.00000 -0.00340 63 4XZ 0.00000 0.00000 -0.00016 0.00140 0.00000 64 4YZ 0.00000 0.00000 -0.00046 -0.00036 0.00000 65 5 C 1S -0.00048 -0.00426 0.00000 0.00000 0.01269 66 2S 0.00119 0.00983 0.00000 0.00000 -0.01992 67 2PX -0.00107 -0.01322 0.00000 0.00000 0.05859 68 2PY 0.00045 -0.00913 0.00000 0.00000 0.01804 69 2PZ 0.00000 0.00000 -0.00461 0.01728 0.00000 70 3S 0.00198 0.01057 0.00000 0.00000 0.02767 71 3PX -0.00080 -0.00582 0.00000 0.00000 0.00240 72 3PY 0.00025 -0.00687 0.00000 0.00000 -0.01506 73 3PZ 0.00000 0.00000 -0.00418 0.01158 0.00000 74 4XX 0.00013 -0.00096 0.00000 0.00000 -0.01050 75 4YY -0.00031 0.00057 0.00000 0.00000 0.00468 76 4ZZ 0.00005 -0.00054 0.00000 0.00000 0.00296 77 4XY -0.00039 0.00070 0.00000 0.00000 -0.00326 78 4XZ 0.00000 0.00000 0.00014 -0.00098 0.00000 79 4YZ 0.00000 0.00000 -0.00020 -0.00045 0.00000 80 6 H 1S -0.00027 -0.00061 0.00000 0.00000 0.01703 81 2S -0.00121 0.00220 0.00000 0.00000 0.02458 82 7 H 1S -0.00454 0.01807 0.00000 0.00000 0.01819 83 2S -0.00060 0.01701 0.00000 0.00000 0.02340 51 52 53 54 55 51 2S 0.42317 52 2PX -0.07478 0.57654 53 2PY 0.04702 -0.07816 0.51227 54 2PZ 0.00000 0.00000 0.00000 0.44462 55 3S 0.52847 -0.28341 0.09896 0.00000 0.79942 56 3PX -0.06274 0.30023 -0.11986 0.00000 -0.16990 57 3PY 0.03377 -0.11595 0.24039 0.00000 0.07151 58 3PZ 0.00000 0.00000 0.00000 0.28270 0.00000 59 4XX -0.01453 0.03783 0.00352 0.00000 -0.02924 60 4YY -0.00770 -0.00414 -0.02395 0.00000 -0.01191 61 4ZZ -0.01137 -0.00903 0.00697 0.00000 -0.00950 62 4XY 0.00754 -0.01338 0.02399 0.00000 0.01395 63 4XZ 0.00000 0.00000 0.00000 0.02644 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.01303 0.00000 65 5 C 1S -0.02378 -0.09145 -0.02594 0.00000 -0.00170 66 2S 0.03656 0.20082 0.05463 0.00001 -0.01093 67 2PX -0.13213 -0.29015 -0.14681 -0.00001 -0.04020 68 2PY -0.03639 -0.14512 0.00559 -0.00001 -0.02451 69 2PZ 0.00000 -0.00001 0.00000 0.27799 0.00000 70 3S -0.06588 0.16855 0.04430 0.00001 -0.12430 71 3PX -0.00683 -0.05604 -0.09963 0.00000 0.04554 72 3PY 0.03050 -0.08087 0.01152 0.00000 0.07277 73 3PZ 0.00000 -0.00001 0.00000 0.17457 0.00001 74 4XX 0.02040 -0.00846 0.01704 0.00000 0.03138 75 4YY -0.01047 0.00231 -0.02005 0.00000 -0.01804 76 4ZZ -0.00602 -0.01206 -0.00340 0.00000 -0.00253 77 4XY 0.00631 0.02184 -0.01625 0.00000 -0.00166 78 4XZ 0.00000 0.00000 0.00000 -0.02134 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00923 0.00000 80 6 H 1S -0.03790 -0.00672 -0.04484 0.00000 -0.06276 81 2S -0.05103 0.01471 -0.07991 0.00000 -0.10379 82 7 H 1S -0.03915 0.03350 0.03936 0.00000 -0.10225 83 2S -0.04885 0.06219 0.05948 0.00000 -0.12065 56 57 58 59 60 56 3PX 0.17299 57 3PY -0.09922 0.12851 58 3PZ 0.00000 0.00000 0.18220 59 4XX 0.01835 -0.00347 0.00000 0.00325 60 4YY 0.00225 -0.00979 0.00000 -0.00065 0.00201 61 4ZZ -0.00493 0.00416 0.00000 -0.00013 0.00009 62 4XY -0.00982 0.01212 0.00000 -0.00063 -0.00085 63 4XZ 0.00000 0.00000 0.01634 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00833 0.00000 0.00000 65 5 C 1S -0.04127 0.00222 0.00000 -0.00889 0.00302 66 2S 0.09077 -0.00544 0.00000 0.01793 -0.00745 67 2PX -0.11881 -0.02487 0.00000 -0.01404 0.00917 68 2PY -0.05279 0.01019 0.00000 -0.01464 0.01300 69 2PZ 0.00000 0.00000 0.16436 0.00000 0.00000 70 3S 0.07871 -0.00474 0.00000 0.01873 -0.00576 71 3PX -0.00941 -0.04315 0.00000 -0.00313 0.00254 72 3PY -0.03301 0.00760 0.00000 -0.00799 0.00322 73 3PZ 0.00000 0.00000 0.10298 0.00000 0.00000 74 4XX -0.00758 0.00857 0.00000 -0.00069 -0.00129 75 4YY 0.00436 -0.00879 0.00000 0.00015 0.00137 76 4ZZ -0.00503 -0.00009 0.00000 -0.00088 0.00041 77 4XY 0.01373 -0.01088 0.00000 0.00059 0.00083 78 4XZ 0.00000 0.00000 -0.01439 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00493 0.00000 0.00000 80 6 H 1S 0.01467 -0.02561 0.00000 -0.00166 0.00830 81 2S 0.02568 -0.03825 0.00000 -0.00139 0.00971 82 7 H 1S 0.01742 0.02001 0.00000 0.00498 0.00270 83 2S 0.02356 0.02558 0.00000 0.00791 -0.00077 61 62 63 64 65 61 4ZZ 0.00075 62 4XY 0.00035 0.00177 63 4XZ 0.00000 0.00000 0.00175 64 4YZ 0.00000 0.00000 -0.00058 0.00081 65 5 C 1S 0.00332 -0.00177 0.00000 0.00000 2.05370 66 2S -0.00615 0.00339 0.00000 0.00000 -0.07057 67 2PX 0.00551 -0.00357 0.00000 0.00000 0.00047 68 2PY 0.00447 0.00976 0.00000 0.00000 -0.00524 69 2PZ 0.00000 0.00000 0.02180 -0.00142 0.00000 70 3S -0.00264 0.00191 0.00000 0.00000 -0.16887 71 3PX -0.00092 -0.00290 0.00000 0.00000 -0.02693 72 3PY 0.00097 0.00525 0.00000 0.00000 0.00073 73 3PZ 0.00000 0.00000 0.01423 0.00023 0.00000 74 4XX -0.00020 0.00088 0.00000 0.00000 -0.01677 75 4YY -0.00009 -0.00080 0.00000 0.00000 -0.02227 76 4ZZ 0.00045 -0.00013 0.00000 0.00000 -0.01072 77 4XY -0.00072 -0.00075 0.00000 0.00000 -0.00144 78 4XZ 0.00000 0.00000 -0.00103 0.00083 0.00000 79 4YZ 0.00000 0.00000 -0.00077 0.00017 0.00000 80 6 H 1S 0.00003 0.00345 0.00000 0.00000 -0.06752 81 2S 0.00015 -0.00102 0.00000 0.00000 -0.01948 82 7 H 1S 0.00055 0.00635 0.00000 0.00000 -0.00960 83 2S 0.00088 0.00463 0.00000 0.00000 -0.01199 66 67 68 69 70 66 2S 0.35063 67 2PX -0.00821 0.39388 68 2PY 0.00451 0.02740 0.43367 69 2PZ 0.00000 0.00000 0.00000 0.33615 70 3S 0.30038 0.05150 -0.01235 0.00000 0.29815 71 3PX 0.05020 0.13904 -0.00905 0.00000 0.05773 72 3PY 0.00415 0.01430 0.15319 0.00000 -0.01269 73 3PZ 0.00000 0.00000 0.00000 0.22938 0.00000 74 4XX -0.00385 -0.00828 -0.01053 0.00000 -0.00708 75 4YY 0.00675 0.01311 0.01188 0.00000 0.00942 76 4ZZ -0.01790 0.00472 0.00018 0.00000 -0.01300 77 4XY 0.00448 -0.01639 0.01031 0.00000 -0.00001 78 4XZ 0.00000 0.00000 0.00000 -0.00629 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.01174 0.00000 80 6 H 1S 0.13399 0.05714 0.25490 0.00000 0.11594 81 2S 0.04372 0.01883 0.19062 0.00000 0.03642 82 7 H 1S 0.02491 -0.03136 -0.01548 0.00000 0.04390 83 2S 0.03298 -0.04713 -0.03655 0.00000 0.05143 71 72 73 74 75 71 3PX 0.08002 72 3PY 0.00854 0.06611 73 3PZ 0.00000 0.00000 0.15850 74 4XX -0.00225 -0.00042 0.00000 0.00213 75 4YY 0.00524 0.00191 0.00000 -0.00152 0.00213 76 4ZZ -0.00065 -0.00001 0.00000 0.00015 -0.00012 77 4XY -0.00229 0.00296 0.00000 -0.00070 0.00065 78 4XZ 0.00000 0.00000 -0.00338 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00767 0.00000 0.00000 80 6 H 1S 0.03179 0.08583 0.00000 -0.01107 0.01412 81 2S 0.00229 0.05381 0.00000 -0.01085 0.01188 82 7 H 1S -0.02554 -0.01191 0.00000 -0.00203 -0.00091 83 2S -0.03315 -0.02539 0.00000 -0.00228 -0.00070 76 77 78 79 80 76 4ZZ 0.00114 77 4XY -0.00044 0.00234 78 4XZ 0.00000 0.00000 0.00138 79 4YZ 0.00000 0.00000 0.00009 0.00056 80 6 H 1S -0.00599 0.00846 0.00000 0.00000 0.21273 81 2S -0.00234 0.00900 0.00000 0.00000 0.14361 82 7 H 1S -0.00020 -0.00262 0.00000 0.00000 -0.00598 83 2S -0.00101 -0.00244 0.00000 0.00000 -0.01449 81 82 83 81 2S 0.11900 82 7 H 1S -0.00916 0.21590 83 2S -0.01092 0.14980 0.12116 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15392 2 2S -0.15785 2.35512 3 2PX 0.00000 0.00000 2.07333 4 2PY 0.00000 0.00000 0.00000 2.04599 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.09046 6 3S 0.00034 -0.13204 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.06924 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04640 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08531 10 4S 0.00201 -0.06262 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00622 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00344 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01250 14 5XX 0.00006 -0.00493 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00477 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00435 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00002 -0.00007 -0.00007 0.00000 22 2PX 0.00000 -0.00014 -0.00032 -0.00046 0.00000 23 2PY 0.00000 -0.00025 -0.00042 -0.00031 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 25 3S -0.00004 0.00180 -0.00137 -0.00051 0.00000 26 3PX -0.00001 0.00032 -0.00060 -0.00176 0.00000 27 3PY 0.00013 -0.00371 -0.00245 -0.00113 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 29 4XX 0.00000 -0.00003 0.00004 -0.00003 0.00000 30 4YY 0.00000 -0.00005 -0.00011 -0.00003 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 -0.00010 -0.00011 -0.00010 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00001 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 -0.00001 0.00016 0.00033 0.00001 0.00000 41 3PX -0.00003 0.00077 0.00056 0.00006 0.00000 42 3PY 0.00000 0.00009 -0.00010 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 N 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 -0.00003 0.00013 -0.00004 0.00000 56 3PX 0.00000 0.00020 0.00041 0.00011 0.00000 57 3PY 0.00000 0.00009 0.00011 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 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 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00002 -0.00021 -0.00023 0.00000 67 2PX 0.00001 -0.00033 -0.00048 -0.00094 0.00000 68 2PY 0.00001 -0.00043 -0.00069 -0.00063 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 70 3S -0.00004 0.00146 -0.00149 -0.00101 0.00000 71 3PX -0.00003 0.00115 -0.00019 -0.00170 0.00000 72 3PY 0.00004 -0.00104 -0.00178 -0.00040 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00104 74 4XX 0.00000 -0.00004 0.00001 -0.00004 0.00000 75 4YY 0.00000 0.00000 -0.00005 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00010 -0.00008 -0.00010 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00014 0.00003 0.00025 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 6 7 8 9 10 6 3S 1.23421 7 3PX 0.00000 0.75036 8 3PY 0.00000 0.00000 0.55082 9 3PZ 0.00000 0.00000 0.00000 0.88434 10 4S 0.39709 0.00000 0.00000 0.00000 0.29607 11 4PX 0.00000 0.13449 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05812 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.27461 0.00000 14 5XX -0.00483 0.00000 0.00000 0.00000 -0.01086 15 5YY -0.01013 0.00000 0.00000 0.00000 -0.00709 16 5ZZ -0.01396 0.00000 0.00000 0.00000 0.00578 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 N 1S 0.00020 -0.00055 -0.00042 0.00000 0.00109 21 2S -0.00506 0.00814 0.00676 0.00000 -0.01407 22 2PX 0.00538 0.01650 0.03114 0.00000 -0.00553 23 2PY 0.01275 0.02960 0.01622 0.00000 -0.00255 24 2PZ 0.00000 0.00000 0.00000 0.00656 0.00000 25 3S -0.03875 0.02664 0.00378 0.00000 -0.05014 26 3PX -0.00422 0.00633 0.03285 0.00000 -0.01405 27 3PY 0.02822 0.04434 0.01144 0.00000 -0.00609 28 3PZ 0.00000 0.00000 0.00000 0.01757 0.00000 29 4XX 0.00097 -0.00161 0.00067 0.00000 0.00169 30 4YY 0.00184 0.00494 0.00139 0.00000 -0.00084 31 4ZZ -0.00024 -0.00070 -0.00045 0.00000 0.00055 32 4XY 0.00153 0.00212 0.00176 0.00000 -0.00008 33 4XZ 0.00000 0.00000 0.00000 0.00138 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 35 3 C 1S 0.00000 0.00004 0.00000 0.00000 0.00004 36 2S -0.00021 -0.00245 0.00010 0.00000 0.00035 37 2PX -0.00086 -0.00415 -0.00085 0.00000 -0.00041 38 2PY -0.00024 -0.00030 -0.00022 0.00000 -0.00073 39 2PZ 0.00000 0.00000 0.00000 -0.00116 0.00000 40 3S 0.00031 -0.01238 0.00062 0.00000 0.00502 41 3PX -0.00468 -0.01389 -0.00095 0.00000 -0.00010 42 3PY -0.00021 0.00423 -0.00151 0.00000 -0.00205 43 3PZ 0.00000 0.00000 0.00000 -0.00959 0.00000 44 4XX 0.00016 0.00123 0.00015 0.00000 -0.00055 45 4YY -0.00003 -0.00019 -0.00001 0.00000 0.00012 46 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00009 47 4XY 0.00005 0.00021 -0.00007 0.00000 -0.00006 48 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 50 4 N 1S 0.00000 0.00001 0.00000 0.00000 -0.00014 51 2S -0.00002 -0.00043 0.00007 0.00000 0.00227 52 2PX -0.00045 -0.00212 -0.00082 0.00000 -0.00216 53 2PY -0.00017 -0.00053 0.00000 0.00000 -0.00074 54 2PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 55 3S -0.00010 -0.00659 0.00398 0.00000 0.01420 56 3PX -0.00497 -0.01713 -0.00475 0.00000 -0.00529 57 3PY -0.00214 -0.00544 0.00031 0.00000 -0.00196 58 3PZ 0.00000 0.00000 0.00000 -0.00546 0.00000 59 4XX -0.00002 0.00020 -0.00003 0.00000 -0.00055 60 4YY -0.00001 -0.00008 -0.00001 0.00000 -0.00002 61 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00008 62 4XY -0.00002 -0.00003 0.00000 0.00000 -0.00007 63 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 65 5 C 1S -0.00003 -0.00097 -0.00105 0.00000 0.00180 66 2S -0.00106 0.01528 0.01645 0.00000 -0.01892 67 2PX 0.00613 0.01533 0.04048 0.00000 -0.00475 68 2PY 0.00961 0.03003 0.02111 0.00000 -0.00377 69 2PZ 0.00000 0.00000 0.00000 0.01330 0.00000 70 3S -0.01873 0.03641 0.02515 0.00000 -0.05577 71 3PX -0.01205 0.00163 0.03585 0.00000 -0.01231 72 3PY 0.00410 0.02685 0.00330 0.00000 -0.01225 73 3PZ 0.00000 0.00000 0.00000 0.03245 0.00000 74 4XX 0.00117 -0.00057 0.00178 0.00000 0.00199 75 4YY -0.00031 0.00164 -0.00061 0.00000 -0.00172 76 4ZZ -0.00016 -0.00027 -0.00022 0.00000 0.00037 77 4XY 0.00193 0.00195 0.00217 0.00000 0.00018 78 4XZ 0.00000 0.00000 0.00000 0.00154 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00094 0.00000 80 6 H 1S -0.00031 -0.00026 -0.00100 0.00000 -0.00173 81 2S -0.00307 -0.00227 -0.01234 0.00000 -0.00384 82 7 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00001 83 2S 0.00019 0.00146 0.00036 0.00000 -0.00119 11 12 13 14 15 11 4PX 0.07651 12 4PY 0.00000 0.03124 13 4PZ 0.00000 0.00000 0.21623 14 5XX 0.00000 0.00000 0.00000 0.00736 15 5YY 0.00000 0.00000 0.00000 -0.00083 0.00757 16 5ZZ 0.00000 0.00000 0.00000 -0.00027 -0.00056 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 N 1S 0.00002 0.00022 0.00000 0.00000 -0.00007 21 2S -0.00031 -0.00303 0.00000 -0.00004 0.00215 22 2PX 0.00026 0.00717 0.00000 -0.00042 0.00340 23 2PY 0.00394 -0.00004 0.00000 0.00568 -0.00241 24 2PZ 0.00000 0.00000 0.00517 0.00000 0.00000 25 3S 0.01246 -0.00898 0.00000 -0.00230 0.00988 26 3PX -0.00196 0.01114 0.00000 -0.00093 0.00508 27 3PY 0.00812 0.00054 0.00000 0.01040 -0.00469 28 3PZ 0.00000 0.00000 0.01183 0.00000 0.00000 29 4XX -0.00079 0.00042 0.00000 -0.00008 -0.00004 30 4YY 0.00133 -0.00014 0.00000 0.00077 -0.00023 31 4ZZ -0.00006 0.00011 0.00000 -0.00007 0.00001 32 4XY 0.00001 0.00001 0.00000 -0.00008 0.00033 33 4XZ 0.00000 0.00000 0.00067 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00048 0.00000 0.00000 35 3 C 1S 0.00069 -0.00003 0.00000 0.00000 0.00000 36 2S -0.00920 0.00046 0.00000 0.00013 -0.00003 37 2PX -0.00898 -0.00215 0.00000 0.00069 -0.00012 38 2PY -0.00116 -0.00128 0.00000 -0.00004 0.00000 39 2PZ 0.00000 0.00000 -0.00598 0.00000 0.00000 40 3S -0.01626 0.00201 0.00000 0.00010 -0.00060 41 3PX -0.01178 0.00030 0.00000 0.00100 -0.00115 42 3PY 0.00161 0.00037 0.00000 0.00045 -0.00004 43 3PZ 0.00000 0.00000 -0.01910 0.00000 0.00000 44 4XX 0.00112 -0.00004 0.00000 0.00007 0.00000 45 4YY -0.00039 0.00002 0.00000 -0.00001 0.00000 46 4ZZ 0.00023 0.00002 0.00000 0.00000 0.00000 47 4XY 0.00002 -0.00025 0.00000 0.00002 0.00000 48 4XZ 0.00000 0.00000 0.00015 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 50 4 N 1S -0.00016 -0.00009 0.00000 0.00000 0.00000 51 2S 0.00158 0.00106 0.00000 -0.00001 0.00000 52 2PX -0.00871 -0.00380 0.00000 0.00008 -0.00002 53 2PY -0.00222 0.00066 0.00000 -0.00002 0.00000 54 2PZ 0.00000 0.00000 -0.00307 0.00000 0.00000 55 3S 0.00931 0.00732 0.00000 -0.00123 0.00041 56 3PX -0.02062 -0.00916 0.00000 0.00015 -0.00035 57 3PY -0.00699 0.00349 0.00000 -0.00033 0.00004 58 3PZ 0.00000 0.00000 -0.01368 0.00000 0.00000 59 4XX -0.00041 -0.00039 0.00000 0.00002 0.00000 60 4YY -0.00052 -0.00008 0.00000 0.00000 0.00000 61 4ZZ 0.00021 0.00006 0.00000 0.00000 0.00000 62 4XY -0.00014 0.00003 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00008 0.00000 0.00000 65 5 C 1S 0.00000 0.00071 0.00000 -0.00002 -0.00005 66 2S 0.00226 -0.00661 0.00000 0.00044 0.00159 67 2PX -0.00014 0.00859 0.00000 -0.00048 0.00363 68 2PY 0.00741 0.00035 0.00000 0.00206 -0.00021 69 2PZ 0.00000 0.00000 0.01313 0.00000 0.00000 70 3S 0.01323 -0.00758 0.00000 0.00140 0.00376 71 3PX -0.00209 0.00428 0.00000 -0.00168 0.00554 72 3PY 0.00652 -0.00009 0.00000 0.00378 -0.00117 73 3PZ 0.00000 0.00000 0.02998 0.00000 0.00000 74 4XX 0.00020 0.00121 0.00000 -0.00004 -0.00002 75 4YY -0.00008 -0.00062 0.00000 0.00012 0.00005 76 4ZZ 0.00016 0.00028 0.00000 -0.00002 -0.00001 77 4XY 0.00001 0.00006 0.00000 0.00002 0.00012 78 4XZ 0.00000 0.00000 0.00083 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00041 0.00000 0.00000 80 6 H 1S -0.00150 -0.00358 0.00000 -0.00001 0.00004 81 2S -0.00447 -0.01001 0.00000 0.00003 -0.00016 82 7 H 1S 0.00065 0.00023 0.00000 0.00000 0.00000 83 2S 0.00390 0.00113 0.00000 0.00005 -0.00001 16 17 18 19 20 16 5ZZ 0.00360 17 5XY 0.00000 0.01486 18 5XZ 0.00000 0.00000 0.00347 19 5YZ 0.00000 0.00000 0.00000 0.00575 20 2 N 1S 0.00000 -0.00012 0.00000 0.00000 2.06970 21 2S -0.00022 0.00311 0.00000 0.00000 -0.03096 22 2PX -0.00039 0.00364 0.00000 0.00000 0.00000 23 2PY -0.00009 0.00524 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00118 0.00191 0.00000 25 3S -0.00257 0.00341 0.00000 0.00000 -0.04327 26 3PX -0.00177 0.00089 0.00000 0.00000 0.00000 27 3PY -0.00035 0.00220 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00209 0.00392 0.00000 29 4XX 0.00002 -0.00001 0.00000 0.00000 -0.00078 30 4YY -0.00002 0.00037 0.00000 0.00000 -0.00045 31 4ZZ 0.00002 -0.00010 0.00000 0.00000 -0.00054 32 4XY -0.00007 0.00038 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 34 4YZ 0.00000 0.00000 0.00022 0.00017 0.00000 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00001 0.00000 0.00000 0.00000 -0.00032 37 2PX 0.00001 0.00009 0.00000 0.00000 -0.00187 38 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00050 39 2PZ 0.00000 0.00000 0.00008 0.00003 0.00000 40 3S 0.00027 -0.00010 0.00000 0.00000 0.00138 41 3PX 0.00030 -0.00021 0.00000 0.00000 0.00054 42 3PY -0.00008 -0.00030 0.00000 0.00000 -0.00072 43 3PZ 0.00000 0.00000 0.00043 0.00022 0.00000 44 4XX 0.00000 0.00003 0.00000 0.00000 -0.00017 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00033 48 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 N 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 0.00005 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 55 3S 0.00009 0.00011 0.00000 0.00000 -0.00014 56 3PX 0.00004 0.00045 0.00000 0.00000 0.00002 57 3PY -0.00002 -0.00004 0.00000 0.00000 -0.00005 58 3PZ 0.00000 0.00000 0.00011 0.00015 0.00000 59 4XX 0.00000 0.00002 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 65 5 C 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 66 2S -0.00033 0.00398 0.00000 0.00000 0.00000 67 2PX -0.00050 0.00313 0.00000 0.00000 0.00000 68 2PY -0.00041 0.00514 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00071 0.00207 0.00000 70 3S -0.00212 0.00307 0.00000 0.00000 -0.00002 71 3PX -0.00144 0.00072 0.00000 0.00000 0.00000 72 3PY -0.00102 0.00058 0.00000 0.00000 0.00020 73 3PZ 0.00000 0.00000 0.00078 0.00291 0.00000 74 4XX 0.00001 0.00011 0.00000 0.00000 0.00000 75 4YY -0.00003 -0.00007 0.00000 0.00000 0.00000 76 4ZZ 0.00001 -0.00006 0.00000 0.00000 0.00000 77 4XY -0.00003 0.00025 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 -0.00003 0.00000 79 4YZ 0.00000 0.00000 0.00009 0.00005 0.00000 80 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 81 2S 0.00006 -0.00050 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00001 0.00000 0.00000 0.00033 21 22 23 24 25 21 2S 0.44176 22 2PX 0.00000 0.44903 23 2PY 0.00000 0.00000 0.58493 24 2PZ 0.00000 0.00000 0.00000 0.46841 25 3S 0.42627 0.00000 0.00000 0.00000 0.74778 26 3PX 0.00000 0.10159 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.19532 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.16897 0.00000 29 4XX -0.00054 0.00000 0.00000 0.00000 -0.00185 30 4YY -0.01029 0.00000 0.00000 0.00000 -0.01743 31 4ZZ -0.00732 0.00000 0.00000 0.00000 -0.00696 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 C 1S -0.00022 -0.00157 -0.00050 0.00000 0.00051 36 2S 0.00564 0.03214 0.01052 0.00000 -0.01307 37 2PX 0.02732 0.05373 0.02719 0.00000 0.02492 38 2PY 0.00780 0.02470 -0.00014 0.00000 0.00248 39 2PZ 0.00000 0.00000 0.00000 0.02604 0.00000 40 3S -0.01844 0.01783 0.00543 0.00000 -0.07779 41 3PX -0.00604 0.00385 0.00260 0.00000 -0.01858 42 3PY 0.00676 0.00322 0.00995 0.00000 0.00907 43 3PZ 0.00000 0.00000 0.00000 0.03142 0.00000 44 4XX 0.00216 -0.00009 0.00453 0.00000 0.00164 45 4YY -0.00006 -0.00113 -0.00011 0.00000 0.00170 46 4ZZ -0.00036 -0.00075 -0.00022 0.00000 -0.00092 47 4XY 0.00381 0.00331 -0.00019 0.00000 0.00292 48 4XZ 0.00000 0.00000 0.00000 0.00295 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 50 4 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 51 2S 0.00000 0.00000 -0.00006 0.00000 0.00157 52 2PX -0.00004 -0.00001 -0.00014 0.00000 -0.00253 53 2PY -0.00003 -0.00013 -0.00025 0.00000 -0.00031 54 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 55 3S 0.00304 0.00021 -0.00652 0.00000 0.02922 56 3PX -0.00059 -0.00030 -0.00417 0.00000 -0.00658 57 3PY 0.00049 -0.00217 -0.00643 0.00000 0.00250 58 3PZ 0.00000 0.00000 0.00000 -0.00117 0.00000 59 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00034 60 4YY 0.00000 0.00000 0.00005 0.00000 -0.00020 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00001 0.00000 0.00000 -0.00007 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S -0.00001 0.00000 -0.00019 0.00000 -0.00012 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00005 0.00000 -0.00068 0.00000 -0.00089 69 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 70 3S 0.00021 0.00000 -0.00222 0.00000 0.00184 71 3PX 0.00000 0.00033 0.00001 0.00000 -0.00002 72 3PY -0.00317 0.00000 0.00237 0.00000 -0.01362 73 3PZ 0.00000 0.00000 0.00000 -0.00275 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00008 75 4YY 0.00000 0.00000 0.00006 0.00000 -0.00014 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00005 0.00000 0.00026 0.00000 -0.00077 82 7 H 1S -0.00019 -0.00032 0.00000 0.00000 -0.00555 83 2S -0.00517 -0.00552 0.00006 0.00000 -0.02340 26 27 28 29 30 26 3PX 0.09237 27 3PY 0.00000 0.24388 28 3PZ 0.00000 0.00000 0.22800 29 4XX 0.00000 0.00000 0.00000 0.00083 30 4YY 0.00000 0.00000 0.00000 -0.00020 0.00392 31 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00018 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 C 1S -0.00326 -0.00189 0.00000 -0.00018 -0.00003 36 2S 0.03010 0.01690 0.00000 0.00197 0.00066 37 2PX 0.01507 0.01931 0.00000 -0.00228 0.00242 38 2PY 0.01366 -0.00432 0.00000 0.00200 -0.00006 39 2PZ 0.00000 0.00000 0.04935 0.00000 0.00000 40 3S 0.01802 0.01085 0.00000 0.00235 0.00086 41 3PX -0.00135 0.00205 0.00000 -0.00075 0.00090 42 3PY 0.00072 0.02273 0.00000 0.00102 -0.00117 43 3PZ 0.00000 0.00000 0.06393 0.00000 0.00000 44 4XX 0.00018 0.00393 0.00000 0.00001 0.00038 45 4YY -0.00165 -0.00195 0.00000 -0.00001 -0.00009 46 4ZZ -0.00135 -0.00061 0.00000 -0.00002 -0.00001 47 4XY 0.00040 0.00063 0.00000 -0.00013 -0.00001 48 4XZ 0.00000 0.00000 0.00251 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00095 0.00000 0.00000 50 4 N 1S -0.00005 0.00009 0.00000 0.00000 0.00000 51 2S 0.00068 -0.00143 0.00000 0.00000 -0.00001 52 2PX -0.00064 -0.00300 0.00000 0.00000 -0.00002 53 2PY -0.00279 -0.00500 0.00000 -0.00001 -0.00001 54 2PZ 0.00000 0.00000 -0.00144 0.00000 0.00000 55 3S 0.00338 -0.02582 0.00000 -0.00005 -0.00091 56 3PX -0.00054 -0.01271 0.00000 0.00010 -0.00048 57 3PY -0.00818 -0.01645 0.00000 -0.00002 -0.00061 58 3PZ 0.00000 0.00000 -0.00728 0.00000 0.00000 59 4XX -0.00014 -0.00025 0.00000 0.00000 0.00000 60 4YY -0.00003 0.00052 0.00000 0.00000 0.00001 61 4ZZ 0.00003 0.00013 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00010 0.00000 0.00000 0.00001 63 4XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00020 0.00000 0.00000 65 5 C 1S 0.00000 0.00015 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00438 0.00000 0.00000 -0.00002 67 2PX -0.00021 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00935 0.00000 -0.00001 -0.00001 69 2PZ 0.00000 0.00000 -0.00304 0.00000 0.00000 70 3S 0.00001 -0.00895 0.00000 -0.00004 -0.00016 71 3PX 0.00174 0.00004 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00377 0.00000 -0.00020 0.00080 73 3PZ 0.00000 0.00000 -0.01371 0.00000 0.00000 74 4XX 0.00000 -0.00029 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00084 0.00000 0.00000 0.00002 76 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 77 4XY -0.00007 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 6 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 81 2S 0.00003 0.00273 0.00000 0.00000 0.00003 82 7 H 1S -0.00390 0.00005 0.00000 0.00018 0.00000 83 2S -0.01206 0.00022 0.00000 0.00067 0.00025 31 32 33 34 35 31 4ZZ 0.00080 32 4XY 0.00000 0.00246 33 4XZ 0.00000 0.00000 0.00077 34 4YZ 0.00000 0.00000 0.00000 0.00221 35 3 C 1S 0.00000 -0.00030 0.00000 0.00000 2.05183 36 2S -0.00063 0.00264 0.00000 0.00000 -0.01567 37 2PX -0.00118 0.00442 0.00000 0.00000 0.00000 38 2PY -0.00013 -0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00249 0.00177 0.00000 40 3S -0.00039 0.00072 0.00000 0.00000 -0.02480 41 3PX -0.00022 0.00015 0.00000 0.00000 0.00000 42 3PY 0.00027 0.00004 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00135 0.00082 0.00000 44 4XX -0.00010 -0.00015 0.00000 0.00000 -0.00153 45 4YY 0.00003 0.00000 0.00000 0.00000 -0.00137 46 4ZZ 0.00004 -0.00008 0.00000 0.00000 -0.00084 47 4XY -0.00003 0.00002 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00008 0.00025 0.00000 49 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00000 50 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 52 2PX 0.00000 0.00001 0.00000 0.00000 -0.00001 53 2PY 0.00000 0.00004 0.00000 0.00000 -0.00136 54 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 3S 0.00009 -0.00001 0.00000 0.00000 0.00048 56 3PX 0.00002 0.00004 0.00000 0.00000 -0.00010 57 3PY 0.00003 0.00016 0.00000 0.00000 -0.00397 58 3PZ 0.00000 0.00000 0.00011 -0.00010 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00001 0.00000 0.00000 -0.00040 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00001 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 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00019 71 3PX 0.00000 0.00002 0.00000 0.00000 0.00006 72 3PY -0.00007 0.00000 0.00000 0.00000 0.00014 73 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00225 83 2S 0.00005 -0.00001 0.00000 0.00000 -0.00190 36 37 38 39 40 36 2S 0.35706 37 2PX 0.00000 0.42644 38 2PY 0.00000 0.00000 0.39944 39 2PZ 0.00000 0.00000 0.00000 0.33989 40 3S 0.20250 0.00000 0.00000 0.00000 0.21895 41 3PX 0.00000 0.06260 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.04714 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.11992 0.00000 44 4XX 0.00093 0.00000 0.00000 0.00000 0.00063 45 4YY -0.00215 0.00000 0.00000 0.00000 -0.00255 46 4ZZ -0.01360 0.00000 0.00000 0.00000 -0.00675 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 N 1S -0.00019 0.00000 -0.00161 0.00000 0.00140 51 2S 0.00403 0.00006 0.02609 0.00000 -0.01755 52 2PX 0.00016 0.00215 0.00016 0.00000 0.00036 53 2PY 0.03411 0.00016 0.09256 0.00000 0.02678 54 2PZ 0.00000 0.00000 0.00000 0.01286 0.00000 55 3S -0.01207 0.00006 0.03366 0.00000 -0.07715 56 3PX 0.00091 0.00008 0.00109 0.00000 0.00130 57 3PY 0.03755 0.00012 0.04060 0.00000 0.03514 58 3PZ 0.00000 0.00000 0.00000 0.02546 0.00000 59 4XX -0.00041 0.00000 -0.00112 0.00000 -0.00003 60 4YY 0.00537 0.00002 0.00492 0.00000 0.00506 61 4ZZ -0.00043 0.00000 -0.00104 0.00000 -0.00038 62 4XY 0.00012 0.00170 0.00044 0.00000 0.00004 63 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00269 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 66 2S -0.00040 -0.00040 -0.00067 0.00000 -0.00209 67 2PX -0.00015 0.00021 -0.00165 0.00000 -0.00112 68 2PY -0.00090 -0.00067 -0.00046 0.00000 -0.00511 69 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 70 3S -0.00353 -0.00258 -0.00564 0.00000 -0.00287 71 3PX -0.00002 0.00034 -0.00841 0.00000 0.00080 72 3PY -0.00114 0.00048 -0.00115 0.00000 -0.00182 73 3PZ 0.00000 0.00000 0.00000 -0.00332 0.00000 74 4XX -0.00006 0.00000 -0.00013 0.00000 -0.00069 75 4YY 0.00015 0.00003 0.00045 0.00000 0.00077 76 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00006 77 4XY 0.00016 0.00007 0.00050 0.00000 0.00029 78 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 81 2S 0.00042 0.00016 0.00071 0.00000 0.00273 82 7 H 1S 0.03765 0.07012 0.02794 0.00000 0.05111 83 2S 0.02347 0.03668 0.01494 0.00000 0.04668 41 42 43 44 45 41 3PX 0.04609 42 3PY 0.00000 0.03958 43 3PZ 0.00000 0.00000 0.13219 44 4XX 0.00000 0.00000 0.00000 0.00223 45 4YY 0.00000 0.00000 0.00000 -0.00056 0.00251 46 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00004 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 N 1S -0.00006 0.00009 0.00000 0.00000 -0.00034 51 2S 0.00055 -0.00156 0.00000 -0.00049 0.00541 52 2PX 0.01378 -0.00071 0.00000 0.00001 0.00010 53 2PY -0.00046 0.00931 0.00000 -0.00130 0.00497 54 2PZ 0.00000 0.00000 0.01815 0.00000 0.00000 55 3S 0.00148 -0.01000 0.00000 -0.00365 0.00978 56 3PX 0.02238 -0.00063 0.00000 -0.00003 0.00013 57 3PY -0.00075 0.00209 0.00000 -0.00383 0.00364 58 3PZ 0.00000 0.00000 0.03634 0.00000 0.00000 59 4XX -0.00005 -0.00179 0.00000 0.00004 -0.00005 60 4YY 0.00000 0.00177 0.00000 -0.00005 -0.00007 61 4ZZ 0.00002 0.00006 0.00000 0.00001 -0.00012 62 4XY 0.00090 0.00002 0.00000 0.00001 0.00002 63 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00157 0.00000 0.00000 65 5 C 1S 0.00004 0.00045 0.00000 0.00000 0.00000 66 2S 0.00072 -0.00588 0.00000 0.00001 0.00007 67 2PX 0.00051 -0.00579 0.00000 0.00001 0.00006 68 2PY 0.00198 -0.00421 0.00000 0.00001 0.00028 69 2PZ 0.00000 0.00000 -0.00241 0.00000 0.00000 70 3S -0.00021 -0.00832 0.00000 0.00038 -0.00018 71 3PX -0.00037 -0.00189 0.00000 0.00043 -0.00094 72 3PY 0.00437 -0.00056 0.00000 0.00044 -0.00010 73 3PZ 0.00000 0.00000 -0.01018 0.00000 0.00000 74 4XX -0.00014 -0.00067 0.00000 0.00000 0.00002 75 4YY 0.00015 0.00099 0.00000 0.00000 -0.00001 76 4ZZ -0.00010 0.00014 0.00000 0.00000 0.00000 77 4XY 0.00007 0.00007 0.00000 -0.00001 0.00003 78 4XZ 0.00000 0.00000 0.00028 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00004 0.00000 0.00000 80 6 H 1S -0.00002 0.00035 0.00000 0.00000 0.00000 81 2S 0.00052 0.00332 0.00000 0.00000 -0.00005 82 7 H 1S 0.02938 0.01172 0.00000 0.00314 -0.00125 83 2S 0.02089 0.00806 0.00000 0.00346 -0.00228 46 47 48 49 50 46 4ZZ 0.00124 47 4XY 0.00000 0.00373 48 4XZ 0.00000 0.00000 0.00095 49 4YZ 0.00000 0.00000 0.00000 0.00129 50 4 N 1S 0.00000 -0.00001 0.00000 0.00000 2.06779 51 2S -0.00023 0.00015 0.00000 0.00000 -0.02951 52 2PX 0.00000 0.00360 0.00000 0.00000 0.00000 53 2PY -0.00071 -0.00013 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00001 0.00289 0.00000 55 3S -0.00068 0.00029 0.00000 0.00000 -0.04239 56 3PX -0.00002 0.00264 0.00000 0.00000 0.00000 57 3PY -0.00145 -0.00004 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00002 0.00265 0.00000 59 4XX 0.00001 0.00002 0.00000 0.00000 -0.00045 60 4YY -0.00011 -0.00001 0.00000 0.00000 -0.00063 61 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00056 62 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00002 0.00000 64 4YZ 0.00000 0.00000 -0.00001 0.00011 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00019 0.00000 0.00000 -0.00035 67 2PX 0.00000 0.00022 0.00000 0.00000 -0.00209 68 2PY 0.00000 0.00031 0.00000 0.00000 -0.00024 69 2PZ 0.00000 0.00000 -0.00002 0.00014 0.00000 70 3S 0.00012 0.00050 0.00000 0.00000 0.00149 71 3PX 0.00007 0.00010 0.00000 0.00000 -0.00024 72 3PY -0.00004 0.00053 0.00000 0.00000 0.00056 73 3PZ 0.00000 0.00000 -0.00014 0.00060 0.00000 74 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00045 75 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00002 0.00000 0.00000 -0.00009 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00001 0.00000 0.00000 0.00028 82 7 H 1S -0.00054 0.00482 0.00000 0.00000 0.00000 83 2S -0.00021 0.00107 0.00000 0.00000 0.00026 51 52 53 54 55 51 2S 0.42317 52 2PX 0.00000 0.57654 53 2PY 0.00000 0.00000 0.51227 54 2PZ 0.00000 0.00000 0.00000 0.44462 55 3S 0.40984 0.00000 0.00000 0.00000 0.79942 56 3PX 0.00000 0.15591 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.12483 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.14680 0.00000 59 4XX -0.00924 0.00000 0.00000 0.00000 -0.01960 60 4YY -0.00490 0.00000 0.00000 0.00000 -0.00798 61 4ZZ -0.00723 0.00000 0.00000 0.00000 -0.00637 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S -0.00024 -0.00202 -0.00022 0.00000 -0.00011 66 2S 0.00611 0.04130 0.00422 0.00000 -0.00387 67 2PX 0.03190 0.07138 0.01855 0.00000 0.01086 68 2PY 0.00330 0.01834 0.00024 0.00000 0.00249 69 2PZ 0.00000 0.00000 0.00000 0.02507 0.00000 70 3S -0.02013 0.02936 0.00290 0.00000 -0.06942 71 3PX 0.00321 0.00516 0.01032 0.00000 -0.02689 72 3PY -0.00539 0.00838 0.00167 0.00000 -0.01615 73 3PZ 0.00000 0.00000 0.00000 0.03203 0.00000 74 4XX 0.00587 -0.00255 0.00306 0.00000 0.01116 75 4YY -0.00097 0.00032 0.00027 0.00000 -0.00464 76 4ZZ -0.00036 -0.00102 -0.00011 0.00000 -0.00061 77 4XY 0.00093 0.00433 0.00092 0.00000 -0.00012 78 4XZ 0.00000 0.00000 0.00000 0.00326 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 80 6 H 1S -0.00013 -0.00003 -0.00024 0.00000 -0.00347 81 2S -0.00429 0.00079 -0.00442 0.00000 -0.02374 82 7 H 1S -0.00012 -0.00009 -0.00024 0.00000 -0.00542 83 2S -0.00396 -0.00187 -0.00409 0.00000 -0.02692 56 57 58 59 60 56 3PX 0.17299 57 3PY 0.00000 0.12851 58 3PZ 0.00000 0.00000 0.18220 59 4XX 0.00000 0.00000 0.00000 0.00325 60 4YY 0.00000 0.00000 0.00000 -0.00022 0.00201 61 4ZZ 0.00000 0.00000 0.00000 -0.00004 0.00003 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S -0.00527 0.00011 0.00000 -0.00050 0.00003 66 2S 0.04815 -0.00108 0.00000 0.00586 -0.00101 67 2PX 0.02042 0.00398 0.00000 0.00482 -0.00188 68 2PY 0.00845 0.00197 0.00000 0.00310 0.00007 69 2PZ 0.00000 0.00000 0.04171 0.00000 0.00000 70 3S 0.04146 -0.00094 0.00000 0.00663 -0.00162 71 3PX 0.00002 0.00903 0.00000 0.00118 -0.00112 72 3PY 0.00691 0.00362 0.00000 0.00167 -0.00032 73 3PZ 0.00000 0.00000 0.05714 0.00000 0.00000 74 4XX -0.00291 0.00193 0.00000 -0.00026 -0.00032 75 4YY 0.00189 -0.00072 0.00000 0.00004 0.00009 76 4ZZ -0.00204 -0.00001 0.00000 -0.00014 0.00002 77 4XY 0.00076 0.00151 0.00000 0.00016 -0.00003 78 4XZ 0.00000 0.00000 0.00268 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00035 0.00000 0.00000 80 6 H 1S 0.00159 -0.00285 0.00000 -0.00002 0.00008 81 2S 0.00651 -0.00996 0.00000 -0.00014 0.00102 82 7 H 1S -0.00105 -0.00275 0.00000 0.00002 0.00004 83 2S -0.00337 -0.00838 0.00000 0.00063 -0.00009 61 62 63 64 65 61 4ZZ 0.00075 62 4XY 0.00000 0.00177 63 4XZ 0.00000 0.00000 0.00175 64 4YZ 0.00000 0.00000 0.00000 0.00081 65 5 C 1S 0.00000 -0.00006 0.00000 0.00000 2.05370 66 2S -0.00064 0.00049 0.00000 0.00000 -0.01546 67 2PX -0.00081 0.00071 0.00000 0.00000 0.00000 68 2PY -0.00025 0.00086 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00414 -0.00010 0.00000 70 3S -0.00071 0.00011 0.00000 0.00000 -0.03112 71 3PX 0.00039 0.00008 0.00000 0.00000 0.00000 72 3PY -0.00015 0.00064 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00220 0.00001 0.00000 74 4XX -0.00003 0.00023 0.00000 0.00000 -0.00133 75 4YY 0.00000 0.00003 0.00000 0.00000 -0.00176 76 4ZZ 0.00004 -0.00001 0.00000 0.00000 -0.00085 77 4XY -0.00006 0.00009 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00029 -0.00012 0.00000 79 4YZ 0.00000 0.00000 0.00011 0.00001 0.00000 80 6 H 1S 0.00000 0.00005 0.00000 0.00000 -0.00227 81 2S 0.00001 -0.00006 0.00000 0.00000 -0.00181 82 7 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 83 2S 0.00006 0.00018 0.00000 0.00000 -0.00001 66 67 68 69 70 66 2S 0.35063 67 2PX 0.00000 0.39388 68 2PY 0.00000 0.00000 0.43367 69 2PZ 0.00000 0.00000 0.00000 0.33615 70 3S 0.24399 0.00000 0.00000 0.00000 0.29815 71 3PX 0.00000 0.07922 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.08728 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.13069 0.00000 74 4XX -0.00273 0.00000 0.00000 0.00000 -0.00446 75 4YY 0.00480 0.00000 0.00000 0.00000 0.00593 76 4ZZ -0.01272 0.00000 0.00000 0.00000 -0.00819 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.03716 0.00494 0.09249 0.00000 0.04398 81 2S 0.02093 0.00116 0.04930 0.00000 0.02576 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00022 83 2S 0.00031 0.00042 0.00038 0.00000 0.00260 71 72 73 74 75 71 3PX 0.08002 72 3PY 0.00000 0.06611 73 3PZ 0.00000 0.00000 0.15850 74 4XX 0.00000 0.00000 0.00000 0.00213 75 4YY 0.00000 0.00000 0.00000 -0.00051 0.00213 76 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00004 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00380 0.04304 0.00000 -0.00153 0.00624 81 2S 0.00031 0.03045 0.00000 -0.00388 0.00510 82 7 H 1S 0.00033 0.00018 0.00000 0.00000 0.00000 83 2S 0.00264 0.00235 0.00000 -0.00002 -0.00001 76 77 78 79 80 76 4ZZ 0.00114 77 4XY 0.00000 0.00234 78 4XZ 0.00000 0.00000 0.00138 79 4YZ 0.00000 0.00000 0.00000 0.00056 80 6 H 1S -0.00072 0.00113 0.00000 0.00000 0.21273 81 2S -0.00083 0.00028 0.00000 0.00000 0.09454 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 81 82 83 81 2S 0.11900 82 7 H 1S 0.00000 0.21590 83 2S -0.00007 0.09862 0.12116 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98850 3 2PX 1.98896 4 2PY 1.98711 5 2PZ 1.99101 6 3S 1.44713 7 3PX 1.01783 8 3PY 0.79511 9 3PZ 1.13220 10 4S 0.42577 11 4PX 0.18110 12 4PY 0.08025 13 4PZ 0.49901 14 5XX 0.00542 15 5YY 0.00890 16 5ZZ -0.02032 17 5XY 0.05014 18 5XZ 0.00918 19 5YZ 0.01704 20 2 N 1S 1.99244 21 2S 0.83902 22 2PX 0.73820 23 2PY 0.88883 24 2PZ 0.70951 25 3S 0.97135 26 3PX 0.27308 27 3PY 0.51465 28 3PZ 0.52313 29 4XX 0.00339 30 4YY -0.01270 31 4ZZ -0.01724 32 4XY 0.01576 33 4XZ 0.00671 34 4YZ 0.00692 35 3 C 1S 1.99165 36 2S 0.72960 37 2PX 0.75015 38 2PY 0.71029 39 2PZ 0.57000 40 3S 0.39236 41 3PX 0.15760 42 3PY 0.13751 43 3PZ 0.36560 44 4XX 0.01477 45 4YY 0.01127 46 4ZZ -0.02758 47 4XY 0.02844 48 4XZ 0.00685 49 4YZ 0.00956 50 4 N 1S 1.99228 51 2S 0.81947 52 2PX 0.89953 53 2PY 0.82239 54 2PZ 0.68140 55 3S 0.94831 56 3PX 0.39206 57 3PY 0.31427 58 3PZ 0.46810 59 4XX -0.00857 60 4YY -0.00061 61 4ZZ -0.01688 62 4XY 0.00811 63 4XZ 0.00842 64 4YZ 0.00508 65 5 C 1S 1.99189 66 2S 0.72552 67 2PX 0.69924 68 2PY 0.75126 69 2PZ 0.56103 70 3S 0.53226 71 3PX 0.17741 72 3PY 0.24949 73 3PZ 0.41597 74 4XX 0.00736 75 4YY 0.01985 76 4ZZ -0.02622 77 4XY 0.01966 78 4XZ 0.01018 79 4YZ 0.00310 80 6 H 1S 0.52278 81 2S 0.28011 82 7 H 1S 0.52868 83 2S 0.29294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270056 0.265699 -0.111321 -0.087144 0.303462 -0.044520 2 N 0.265699 6.879768 0.489534 -0.077773 -0.052197 0.002321 3 C -0.111321 0.489534 4.751322 0.395624 -0.068094 0.008333 4 N -0.087144 -0.077773 0.395624 6.734423 0.464332 -0.039012 5 C 0.303462 -0.052197 -0.068094 0.464332 5.126104 0.355033 6 H -0.044520 0.002321 0.008333 -0.039012 0.355033 0.520809 7 H 0.006765 -0.054313 0.382682 -0.057087 0.009368 -0.000077 7 1 S 0.006765 2 N -0.054313 3 C 0.382682 4 N -0.057087 5 C 0.009368 6 H -0.000077 7 H 0.534282 Mulliken atomic charges: 1 1 S 0.397003 2 N -0.453041 3 C 0.151919 4 N -0.333363 5 C -0.138008 6 H 0.197112 7 H 0.178378 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.397003 2 N -0.453041 3 C 0.330297 4 N -0.333363 5 C 0.059104 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.052954 2 N -0.273346 3 C 0.276422 4 N -0.498525 5 C 0.309656 6 H 0.071645 7 H 0.061194 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.052954 2 N -0.273346 3 C 0.337616 4 N -0.498525 5 C 0.381301 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7673 Y= 1.3559 Z= 0.0000 Tot= 1.5580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5813 YY= -34.9056 ZZ= -35.8282 XY= 4.5422 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5237 YY= 0.1994 ZZ= -0.7232 XY= 4.5422 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8270 YYY= 12.6359 ZZZ= 0.0000 XYY= 2.5927 XXY= -8.1352 XXZ= -0.0001 XZZ= 0.0653 YZZ= -0.2708 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.2162 YYYY= -182.9057 ZZZZ= -37.5920 XXXY= 16.8940 XXXZ= -0.0003 YYYX= 8.3671 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -70.3869 XXZZ= -49.5991 YYZZ= -39.3936 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.1358 N-N= 2.081402809434D+02 E-N=-1.796898491177D+03 KE= 5.820768150832D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.94872 120.97893 2 (A)--O -14.37165 21.96272 3 (A)--O -14.35750 21.96099 4 (A)--O -10.27392 15.88134 5 (A)--O -10.26454 15.88020 6 (A)--O -8.00863 18.50149 7 (A)--O -5.97326 17.50104 8 (A)--O -5.96857 17.50437 9 (A)--O -5.96551 17.52578 10 (A)--O -1.01848 1.86852 11 (A)--O -0.88773 2.21108 12 (A)--O -0.78578 2.12971 13 (A)--O -0.63022 1.92030 14 (A)--O -0.60077 1.61809 15 (A)--O -0.51230 1.48356 16 (A)--O -0.45672 1.62080 17 (A)--O -0.44275 1.27553 18 (A)--O -0.39460 1.95159 19 (A)--O -0.32670 2.04440 20 (A)--O -0.31429 1.63491 21 (A)--O -0.29237 1.96317 22 (A)--O -0.28718 1.61991 23 (A)--V -0.05258 1.79539 24 (A)--V -0.00729 1.86779 25 (A)--V 0.03038 1.82355 26 (A)--V 0.07722 1.84074 27 (A)--V 0.11896 1.10498 28 (A)--V 0.15764 1.05847 29 (A)--V 0.21527 1.71225 30 (A)--V 0.24688 1.82493 31 (A)--V 0.30381 2.09508 32 (A)--V 0.33880 1.97241 33 (A)--V 0.34286 2.08421 34 (A)--V 0.36299 2.11446 35 (A)--V 0.40994 2.95137 36 (A)--V 0.52245 2.11470 37 (A)--V 0.55466 2.37746 38 (A)--V 0.56296 2.09030 39 (A)--V 0.57528 2.13910 40 (A)--V 0.60555 2.55730 41 (A)--V 0.65123 2.88764 42 (A)--V 0.66305 2.52121 43 (A)--V 0.73302 2.40486 44 (A)--V 0.75787 2.30679 45 (A)--V 0.78339 2.40854 46 (A)--V 0.81011 2.11982 47 (A)--V 0.81389 2.52775 48 (A)--V 0.82698 2.31018 49 (A)--V 0.86650 2.63038 50 (A)--V 0.88433 2.50023 51 (A)--V 0.90523 2.40354 52 (A)--V 0.96460 2.77311 53 (A)--V 0.99889 2.50999 54 (A)--V 1.00652 2.99096 55 (A)--V 1.09643 2.75897 56 (A)--V 1.19535 2.30813 57 (A)--V 1.34782 2.55128 58 (A)--V 1.37012 2.50455 59 (A)--V 1.40342 2.61031 60 (A)--V 1.41624 2.41951 61 (A)--V 1.51380 2.78101 62 (A)--V 1.70674 3.13875 63 (A)--V 1.70840 2.94983 64 (A)--V 1.83182 3.48009 65 (A)--V 1.87147 3.15078 66 (A)--V 1.90048 3.46842 67 (A)--V 2.06125 3.76434 68 (A)--V 2.21677 3.82046 69 (A)--V 2.24760 4.03746 70 (A)--V 2.25318 3.50345 71 (A)--V 2.32805 4.28567 72 (A)--V 2.35393 3.60001 73 (A)--V 2.45209 4.01976 74 (A)--V 2.53236 3.81965 75 (A)--V 2.53941 4.29494 76 (A)--V 2.68104 4.56081 77 (A)--V 2.91147 4.93716 78 (A)--V 2.94439 4.75841 79 (A)--V 3.77349 9.95875 80 (A)--V 3.91273 10.51874 81 (A)--V 3.92176 12.13401 82 (A)--V 4.15731 10.43967 83 (A)--V 4.21921 10.02273 Total kinetic energy from orbitals= 5.820768150832D+02 Exact polarizability: 56.178 1.496 48.204 0.000 0.000 22.436 Approx polarizability: 108.788 -3.668 90.651 0.000 0.000 35.092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000188628 -0.000004870 -0.000084045 2 7 0.000219993 0.000005255 -0.000111940 3 6 -0.000201196 -0.000003948 0.000074861 4 7 0.000092521 -0.000002151 -0.000033689 5 6 -0.000030986 0.000004808 0.000140737 6 1 0.000032271 0.000000193 0.000034206 7 1 0.000076024 0.000000713 -0.000020130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219993 RMS 0.000094770 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000189( 1) -0.000005( 8) -0.000084( 15) 2 N 0.000220( 2) 0.000005( 9) -0.000112( 16) 3 C -0.000201( 3) -0.000004( 10) 0.000075( 17) 4 N 0.000093( 4) -0.000002( 11) -0.000034( 18) 5 C -0.000031( 5) 0.000005( 12) 0.000141( 19) 6 H 0.000032( 6) 0.000000( 13) 0.000034( 20) 7 H 0.000076( 7) 0.000001( 14) -0.000020( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000219993 RMS 0.000094770 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.1402809434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 208.1402809434 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -585.086815521 A.U. after 10 cycles Convg = 0.8526D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94908 -14.37135 -14.35674 -10.27394 -10.26340 Alpha occ. eigenvalues -- -8.00912 -5.97373 -5.96909 -5.96598 -1.01804 Alpha occ. eigenvalues -- -0.88724 -0.78576 -0.62982 -0.60008 -0.51182 Alpha occ. eigenvalues -- -0.45619 -0.44229 -0.39472 -0.32637 -0.31396 Alpha occ. eigenvalues -- -0.29134 -0.28730 Alpha virt. eigenvalues -- -0.05256 -0.00893 0.03162 0.07611 0.11968 Alpha virt. eigenvalues -- 0.16107 0.21541 0.24643 0.30224 0.33853 Alpha virt. eigenvalues -- 0.34044 0.36208 0.40951 0.52309 0.55498 Alpha virt. eigenvalues -- 0.56405 0.57701 0.60676 0.65270 0.66287 Alpha virt. eigenvalues -- 0.73299 0.75814 0.78450 0.81289 0.81479 Alpha virt. eigenvalues -- 0.82645 0.86909 0.88470 0.90531 0.96462 Alpha virt. eigenvalues -- 0.99853 1.00631 1.09690 1.19647 1.34860 Alpha virt. eigenvalues -- 1.37135 1.40450 1.41734 1.51452 1.70792 Alpha virt. eigenvalues -- 1.70860 1.83243 1.87176 1.90115 2.06207 Alpha virt. eigenvalues -- 2.21708 2.24802 2.25403 2.32863 2.35488 Alpha virt. eigenvalues -- 2.45278 2.53334 2.54061 2.68162 2.91266 Alpha virt. eigenvalues -- 2.94553 3.77377 3.91382 3.92135 4.15780 Alpha virt. eigenvalues -- 4.22004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.295426 0.265133 -0.113655 -0.086927 0.299526 -0.045778 2 N 0.265133 6.883171 0.487918 -0.076750 -0.053900 0.002308 3 C -0.113655 0.487918 4.751352 0.395390 -0.066210 0.008420 4 N -0.086927 -0.076750 0.395390 6.724399 0.464848 -0.039027 5 C 0.299526 -0.053900 -0.066210 0.464848 5.127390 0.354888 6 H -0.045778 0.002308 0.008420 -0.039027 0.354888 0.523755 7 H 0.006763 -0.053724 0.383328 -0.055700 0.009249 -0.000074 7 1 S 0.006763 2 N -0.053724 3 C 0.383328 4 N -0.055700 5 C 0.009249 6 H -0.000074 7 H 0.522458 Mulliken atomic charges: 1 1 S 0.379512 2 N -0.454154 3 C 0.153458 4 N -0.326234 5 C -0.135791 6 H 0.195508 7 H 0.187701 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.379512 2 N -0.454154 3 C 0.341159 4 N -0.326234 5 C 0.059717 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.033501 2 N -0.272191 3 C 0.277497 4 N -0.491606 5 C 0.312924 6 H 0.070110 7 H 0.069766 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.033501 2 N -0.272191 3 C 0.347262 4 N -0.491606 5 C 0.383034 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4973 Y= 1.3489 Z= 0.0000 Tot= 1.4376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5362 YY= -34.8883 ZZ= -35.8520 XY= 4.5818 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5560 YY= 0.2039 ZZ= -0.7599 XY= 4.5818 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6051 YYY= 12.5648 ZZZ= 0.0000 XYY= 2.2801 XXY= -8.2229 XXZ= -0.0001 XZZ= -0.1101 YZZ= -0.2704 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.8586 YYYY= -182.9391 ZZZZ= -37.6804 XXXY= 17.2360 XXXZ= -0.0003 YYYX= 8.4770 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -70.1338 XXZZ= -49.6478 YYZZ= -39.4005 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.1585 N-N= 2.081402809434D+02 E-N=-1.796909579697D+03 KE= 5.820788998580D+02 Exact polarizability: 56.259 1.442 48.215 0.000 0.000 22.459 Approx polarizability: 109.059 -3.686 90.646 0.000 0.000 35.119 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000486375 -0.000083826 0.000004830 2 7 0.000095708 -0.000300150 -0.000005225 3 6 -0.000474285 -0.000529630 0.000003946 4 7 0.001510941 0.000424402 0.000002164 5 6 -0.001398207 0.000350780 -0.000004805 6 1 -0.000187469 0.000030690 -0.000000192 7 1 -0.000033064 0.000107734 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510941 RMS 0.000508886 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.1402809434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 208.1402809434 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -585.087956368 A.U. after 10 cycles Convg = 0.8613D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94841 -14.37198 -14.35831 -10.27391 -10.26570 Alpha occ. eigenvalues -- -8.00817 -5.97282 -5.96808 -5.96506 -1.01894 Alpha occ. eigenvalues -- -0.88824 -0.78582 -0.63066 -0.60149 -0.51281 Alpha occ. eigenvalues -- -0.45728 -0.44323 -0.39446 -0.32704 -0.31465 Alpha occ. eigenvalues -- -0.29341 -0.28707 Alpha virt. eigenvalues -- -0.05261 -0.00568 0.02912 0.07828 0.11771 Alpha virt. eigenvalues -- 0.15472 0.21505 0.24727 0.30534 0.33890 Alpha virt. eigenvalues -- 0.34526 0.36413 0.41045 0.52175 0.55430 Alpha virt. eigenvalues -- 0.56191 0.57356 0.60431 0.64975 0.66323 Alpha virt. eigenvalues -- 0.73300 0.75759 0.78212 0.80735 0.81299 Alpha virt. eigenvalues -- 0.82752 0.86399 0.88396 0.90519 0.96454 Alpha virt. eigenvalues -- 0.99923 1.00674 1.09597 1.19423 1.34702 Alpha virt. eigenvalues -- 1.36890 1.40232 1.41514 1.51307 1.70555 Alpha virt. eigenvalues -- 1.70819 1.83119 1.87116 1.89979 2.06041 Alpha virt. eigenvalues -- 2.21645 2.24717 2.25230 2.32745 2.35297 Alpha virt. eigenvalues -- 2.45138 2.53137 2.53819 2.68045 2.91025 Alpha virt. eigenvalues -- 2.94324 3.77320 3.91152 3.92225 4.15679 Alpha virt. eigenvalues -- 4.21839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.245127 0.266179 -0.109046 -0.087275 0.307105 -0.043297 2 N 0.266179 6.876442 0.491115 -0.078792 -0.050499 0.002334 3 C -0.109046 0.491115 4.751527 0.395751 -0.069893 0.008250 4 N -0.087275 -0.078792 0.395751 6.744689 0.463613 -0.039008 5 C 0.307105 -0.050499 -0.069893 0.463613 5.125210 0.355195 6 H -0.043297 0.002334 0.008250 -0.039008 0.355195 0.517880 7 H 0.006761 -0.054894 0.381850 -0.058518 0.009493 -0.000079 7 1 S 0.006761 2 N -0.054894 3 C 0.381850 4 N -0.058518 5 C 0.009493 6 H -0.000079 7 H 0.546434 Mulliken atomic charges: 1 1 S 0.414446 2 N -0.451885 3 C 0.150446 4 N -0.340461 5 C -0.140225 6 H 0.198724 7 H 0.168954 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.414446 2 N -0.451885 3 C 0.319401 4 N -0.340461 5 C 0.058499 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.072320 2 N -0.274405 3 C 0.275338 4 N -0.505343 5 C 0.306296 6 H 0.073200 7 H 0.052594 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.072320 2 N -0.274405 3 C 0.327932 4 N -0.505343 5 C 0.379496 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.3225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0370 Y= 1.3632 Z= 0.0000 Tot= 1.7128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6294 YY= -34.9234 ZZ= -35.8049 XY= 4.5020 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4898 YY= 0.1958 ZZ= -0.6856 XY= 4.5020 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0475 YYY= 12.7080 ZZZ= 0.0000 XYY= 2.9054 XXY= -8.0449 XXZ= -0.0001 XZZ= 0.2405 YZZ= -0.2711 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.6046 YYYY= -182.8738 ZZZZ= -37.5050 XXXY= 16.5462 XXXZ= -0.0003 YYYX= 8.2551 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -70.6458 XXZZ= -49.5531 YYZZ= -39.3875 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.1127 N-N= 2.081402809434D+02 E-N=-1.796886618428D+03 KE= 5.820745782700D+02 Exact polarizability: 56.106 1.549 48.193 0.000 0.000 22.414 Approx polarizability: 108.537 -3.649 90.658 0.000 0.000 35.064 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041293 -0.000065774 0.000004904 2 7 -0.000253342 0.000758660 -0.000005267 3 6 0.000657750 0.000142233 0.000003935 4 7 -0.001613607 -0.000235367 0.000002146 5 6 0.001230653 -0.000582154 -0.000004819 6 1 0.000096432 -0.000033045 -0.000000194 7 1 -0.000076592 0.000015447 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613607 RMS 0.000517677 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.1402809434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 208.1402809434 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -585.086363684 A.U. after 10 cycles Convg = 0.9016D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94899 -14.37114 -14.35837 -10.27507 -10.26375 Alpha occ. eigenvalues -- -8.00887 -5.97349 -5.96881 -5.96576 -1.01860 Alpha occ. eigenvalues -- -0.88788 -0.78596 -0.63111 -0.60081 -0.51256 Alpha occ. eigenvalues -- -0.45746 -0.44289 -0.39434 -0.32608 -0.31454 Alpha occ. eigenvalues -- -0.29282 -0.28717 Alpha virt. eigenvalues -- -0.05307 -0.00736 0.03045 0.07570 0.11674 Alpha virt. eigenvalues -- 0.15883 0.21455 0.24704 0.30296 0.33917 Alpha virt. eigenvalues -- 0.34286 0.36352 0.40973 0.52193 0.55417 Alpha virt. eigenvalues -- 0.56275 0.57439 0.60611 0.65086 0.66339 Alpha virt. eigenvalues -- 0.73235 0.75957 0.78166 0.80819 0.81329 Alpha virt. eigenvalues -- 0.82723 0.86801 0.88517 0.90369 0.96421 Alpha virt. eigenvalues -- 0.99888 1.00627 1.09720 1.19501 1.34773 Alpha virt. eigenvalues -- 1.37016 1.40310 1.41597 1.51381 1.70655 Alpha virt. eigenvalues -- 1.70780 1.83191 1.87179 1.90019 2.06112 Alpha virt. eigenvalues -- 2.21626 2.24698 2.25341 2.32862 2.35322 Alpha virt. eigenvalues -- 2.45200 2.53244 2.53860 2.68178 2.91099 Alpha virt. eigenvalues -- 2.94434 3.77449 3.91201 3.92135 4.15710 Alpha virt. eigenvalues -- 4.21891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.266973 0.265089 -0.109239 -0.088307 0.304059 -0.044849 2 N 0.265089 6.867432 0.491628 -0.077522 -0.051212 0.002373 3 C -0.109239 0.491628 4.750587 0.392817 -0.068875 0.008457 4 N -0.088307 -0.077522 0.392817 6.744552 0.462851 -0.040187 5 C 0.304059 -0.051212 -0.068875 0.462851 5.131002 0.353206 6 H -0.044849 0.002373 0.008457 -0.040187 0.353206 0.534153 7 H 0.006829 -0.053071 0.382823 -0.057120 0.009317 -0.000077 7 1 S 0.006829 2 N -0.053071 3 C 0.382823 4 N -0.057120 5 C 0.009317 6 H -0.000077 7 H 0.527321 Mulliken atomic charges: 1 1 S 0.399445 2 N -0.444718 3 C 0.151803 4 N -0.337083 5 C -0.140348 6 H 0.186923 7 H 0.183978 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.399445 2 N -0.444718 3 C 0.335781 4 N -0.337083 5 C 0.046575 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.055274 2 N -0.262259 3 C 0.271346 4 N -0.498793 5 C 0.305413 6 H 0.062666 7 H 0.066353 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.055274 2 N -0.262259 3 C 0.337699 4 N -0.498793 5 C 0.368080 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.3119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7601 Y= 1.1241 Z= 0.0000 Tot= 1.3570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5306 YY= -34.9856 ZZ= -35.8274 XY= 4.5704 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5839 YY= 0.1290 ZZ= -0.7129 XY= 4.5704 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7497 YYY= 11.6623 ZZZ= 0.0000 XYY= 2.5241 XXY= -8.4589 XXZ= -0.0001 XZZ= 0.0699 YZZ= -0.3870 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.8059 YYYY= -183.8334 ZZZZ= -37.5872 XXXY= 17.1078 XXXZ= -0.0003 YYYX= 8.4553 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -70.2929 XXZZ= -49.5638 YYZZ= -39.4317 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.1439 N-N= 2.081402809434D+02 E-N=-1.796888251159D+03 KE= 5.820767741770D+02 Exact polarizability: 56.126 1.507 48.328 0.000 0.000 22.439 Approx polarizability: 108.777 -3.660 90.940 0.000 0.000 35.100 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000073839 -0.000236988 0.000004875 2 7 -0.000081460 0.000973745 -0.000005252 3 6 -0.000011207 -0.000994924 0.000003942 4 7 -0.000234001 0.000953704 0.000002154 5 6 0.000412058 -0.000668324 -0.000004801 6 1 -0.000102491 0.000032633 -0.000000204 7 1 0.000090940 -0.000059846 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994924 RMS 0.000414654 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.1402809434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 208.1402809434 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -585.088379728 A.U. after 10 cycles Convg = 0.8893D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94848 -14.37219 -14.35666 -10.27278 -10.26535 Alpha occ. eigenvalues -- -8.00841 -5.97306 -5.96834 -5.96527 -1.01838 Alpha occ. eigenvalues -- -0.88759 -0.78562 -0.62938 -0.60076 -0.51209 Alpha occ. eigenvalues -- -0.45594 -0.44264 -0.39486 -0.32740 -0.31404 Alpha occ. eigenvalues -- -0.29186 -0.28721 Alpha virt. eigenvalues -- -0.05212 -0.00724 0.03032 0.07847 0.12072 Alpha virt. eigenvalues -- 0.15712 0.21596 0.24669 0.30465 0.33843 Alpha virt. eigenvalues -- 0.34284 0.36247 0.41017 0.52285 0.55504 Alpha virt. eigenvalues -- 0.56328 0.57624 0.60491 0.65168 0.66270 Alpha virt. eigenvalues -- 0.73368 0.75603 0.78499 0.81200 0.81445 Alpha virt. eigenvalues -- 0.82684 0.86507 0.88352 0.90685 0.96499 Alpha virt. eigenvalues -- 0.99888 1.00677 1.09565 1.19572 1.34788 Alpha virt. eigenvalues -- 1.37006 1.40372 1.41654 1.51380 1.70690 Alpha virt. eigenvalues -- 1.70898 1.83173 1.87114 1.90074 2.06135 Alpha virt. eigenvalues -- 2.21727 2.24822 2.25293 2.32746 2.35463 Alpha virt. eigenvalues -- 2.45216 2.53228 2.54021 2.68029 2.91194 Alpha virt. eigenvalues -- 2.94444 3.77248 3.91342 3.92218 4.15748 Alpha virt. eigenvalues -- 4.21954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.273240 0.266247 -0.113398 -0.085994 0.302796 -0.044187 2 N 0.266247 6.892337 0.487279 -0.077989 -0.053198 0.002269 3 C -0.113398 0.487279 4.752328 0.398297 -0.067256 0.008213 4 N -0.085994 -0.077989 0.398297 6.724498 0.465729 -0.037875 5 C 0.302796 -0.053198 -0.067256 0.465729 5.121486 0.356611 6 H -0.044187 0.002269 0.008213 -0.037875 0.356611 0.507879 7 H 0.006701 -0.055588 0.382483 -0.057053 0.009423 -0.000076 7 1 S 0.006701 2 N -0.055588 3 C 0.382483 4 N -0.057053 5 C 0.009423 6 H -0.000076 7 H 0.541365 Mulliken atomic charges: 1 1 S 0.394595 2 N -0.461356 3 C 0.152054 4 N -0.329613 5 C -0.135591 6 H 0.207167 7 H 0.172745 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.394595 2 N -0.461356 3 C 0.324799 4 N -0.329613 5 C 0.071576 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.050687 2 N -0.284390 3 C 0.281452 4 N -0.498206 5 C 0.313906 6 H 0.080507 7 H 0.056046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.050687 2 N -0.284390 3 C 0.337497 4 N -0.498206 5 C 0.394412 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7745 Y= 1.5872 Z= 0.0000 Tot= 1.7660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6325 YY= -34.8283 ZZ= -35.8293 XY= 4.5135 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4642 YY= 0.2684 ZZ= -0.7326 XY= 4.5135 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9049 YYY= 13.6029 ZZZ= 0.0000 XYY= 2.6605 XXY= -7.8110 XXZ= -0.0001 XZZ= 0.0608 YZZ= -0.1550 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.6308 YYYY= -182.0058 ZZZZ= -37.5973 XXXY= 16.6778 XXXZ= -0.0003 YYYX= 8.2757 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -70.4845 XXZZ= -49.6349 YYZZ= -39.3571 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.1274 N-N= 2.081402809434D+02 E-N=-1.796908222731D+03 KE= 5.820767920521D+02 Exact polarizability: 56.234 1.485 48.086 0.000 0.000 22.434 Approx polarizability: 108.803 -3.675 90.381 0.000 0.000 35.083 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000467798 0.000081950 0.000004859 2 7 -0.000057831 -0.000542853 -0.000005241 3 6 0.000182421 0.000626626 0.000003940 4 7 0.000132103 -0.000782831 0.000002155 5 6 -0.000560276 0.000429207 -0.000004823 6 1 0.000013778 0.000003670 -0.000000182 7 1 -0.000177994 0.000184231 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782831 RMS 0.000319512 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.1402809434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 208.1402809420 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -585.087325714 A.U. after 9 cycles Convg = 0.5603D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 42.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94873 -14.37166 -14.35751 -10.27392 -10.26455 Alpha occ. eigenvalues -- -8.00864 -5.97327 -5.96857 -5.96551 -1.01848 Alpha occ. eigenvalues -- -0.88773 -0.78578 -0.63023 -0.60078 -0.51231 Alpha occ. eigenvalues -- -0.45672 -0.44275 -0.39460 -0.32670 -0.31430 Alpha occ. eigenvalues -- -0.29237 -0.28719 Alpha virt. eigenvalues -- -0.05259 -0.00729 0.03037 0.07722 0.11896 Alpha virt. eigenvalues -- 0.15763 0.21527 0.24684 0.30376 0.33879 Alpha virt. eigenvalues -- 0.34291 0.36302 0.40994 0.52245 0.55463 Alpha virt. eigenvalues -- 0.56292 0.57533 0.60555 0.65123 0.66305 Alpha virt. eigenvalues -- 0.73302 0.75787 0.78339 0.81010 0.81390 Alpha virt. eigenvalues -- 0.82698 0.86650 0.88433 0.90524 0.96460 Alpha virt. eigenvalues -- 0.99889 1.00651 1.09643 1.19535 1.34782 Alpha virt. eigenvalues -- 1.37012 1.40342 1.41625 1.51380 1.70674 Alpha virt. eigenvalues -- 1.70840 1.83182 1.87146 1.90047 2.06125 Alpha virt. eigenvalues -- 2.21677 2.24760 2.25318 2.32804 2.35393 Alpha virt. eigenvalues -- 2.45209 2.53236 2.53940 2.68104 2.91147 Alpha virt. eigenvalues -- 2.94439 3.77349 3.91273 3.92176 4.15731 Alpha virt. eigenvalues -- 4.21921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270208 0.265653 -0.111342 -0.087142 0.303390 -0.044524 2 N 0.265653 6.879821 0.489502 -0.077765 -0.052186 0.002321 3 C -0.111342 0.489502 4.751406 0.395594 -0.068087 0.008333 4 N -0.087142 -0.077765 0.395594 6.734463 0.464307 -0.039012 5 C 0.303390 -0.052186 -0.068087 0.464307 5.126184 0.355035 6 H -0.044524 0.002321 0.008333 -0.039012 0.355035 0.520806 7 H 0.006765 -0.054314 0.382685 -0.057088 0.009368 -0.000077 7 1 S 0.006765 2 N -0.054314 3 C 0.382685 4 N -0.057088 5 C 0.009368 6 H -0.000077 7 H 0.534278 Mulliken atomic charges: 1 1 S 0.396991 2 N -0.453032 3 C 0.151910 4 N -0.333357 5 C -0.138010 6 H 0.197116 7 H 0.178382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.396991 2 N -0.453032 3 C 0.330291 4 N -0.333357 5 C 0.059106 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.052948 2 N -0.273317 3 C 0.276383 4 N -0.498500 5 C 0.309618 6 H 0.071654 7 H 0.061214 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.052948 2 N -0.273317 3 C 0.337598 4 N -0.498500 5 C 0.381272 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7672 Y= 1.3559 Z= -0.1078 Tot= 1.5617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5814 YY= -34.9056 ZZ= -35.8285 XY= 4.5422 XZ= -0.0109 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5238 YY= 0.1996 ZZ= -0.7234 XY= 4.5422 XZ= -0.0109 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8266 YYY= 12.6360 ZZZ= -0.1607 XYY= 2.5926 XXY= -8.1352 XXZ= -0.1552 XZZ= 0.0651 YZZ= -0.2708 YYZ= -0.1157 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.2164 YYYY= -182.9053 ZZZZ= -37.5931 XXXY= 16.8941 XXXZ= -0.0157 YYYX= 8.3672 YYYZ= -0.0080 ZZZX= -0.0526 ZZZY= 0.0011 XXYY= -70.3869 XXZZ= -49.5997 YYZZ= -39.3938 XXYZ= 0.0075 YYXZ= 0.0139 ZZXY= 0.1357 N-N= 2.081402809420D+02 E-N=-1.796898336575D+03 KE= 5.820767662657D+02 Exact polarizability: 56.179 1.496 48.203 0.022 0.002 22.437 Approx polarizability: 108.788 -3.668 90.651 0.008 0.024 35.092 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000193528 -0.000074514 -0.000399728 2 7 -0.000075349 0.000234578 0.000611433 3 6 0.000088497 -0.000195488 -0.000186279 4 7 -0.000042035 0.000090014 0.000397750 5 6 -0.000077247 -0.000121406 0.000103056 6 1 -0.000047156 -0.000000728 -0.000278845 7 1 -0.000040237 0.000067544 -0.000247387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611433 RMS 0.000225183 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.1402809434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 208.1402809448 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -585.087325680 A.U. after 9 cycles Convg = 0.5450D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 42.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94873 -14.37166 -14.35751 -10.27392 -10.26455 Alpha occ. eigenvalues -- -8.00864 -5.97327 -5.96857 -5.96551 -1.01848 Alpha occ. eigenvalues -- -0.88773 -0.78578 -0.63023 -0.60078 -0.51231 Alpha occ. eigenvalues -- -0.45672 -0.44275 -0.39460 -0.32670 -0.31430 Alpha occ. eigenvalues -- -0.29237 -0.28719 Alpha virt. eigenvalues -- -0.05259 -0.00729 0.03037 0.07722 0.11896 Alpha virt. eigenvalues -- 0.15763 0.21527 0.24684 0.30376 0.33879 Alpha virt. eigenvalues -- 0.34291 0.36302 0.40994 0.52245 0.55463 Alpha virt. eigenvalues -- 0.56292 0.57533 0.60555 0.65123 0.66305 Alpha virt. eigenvalues -- 0.73302 0.75787 0.78339 0.81010 0.81390 Alpha virt. eigenvalues -- 0.82698 0.86650 0.88433 0.90524 0.96460 Alpha virt. eigenvalues -- 0.99889 1.00651 1.09643 1.19535 1.34782 Alpha virt. eigenvalues -- 1.37012 1.40342 1.41625 1.51380 1.70674 Alpha virt. eigenvalues -- 1.70840 1.83182 1.87146 1.90047 2.06125 Alpha virt. eigenvalues -- 2.21677 2.24760 2.25318 2.32804 2.35393 Alpha virt. eigenvalues -- 2.45209 2.53236 2.53940 2.68104 2.91147 Alpha virt. eigenvalues -- 2.94439 3.77349 3.91273 3.92176 4.15731 Alpha virt. eigenvalues -- 4.21921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270209 0.265653 -0.111342 -0.087142 0.303390 -0.044524 2 N 0.265653 6.879820 0.489502 -0.077765 -0.052186 0.002321 3 C -0.111342 0.489502 4.751407 0.395594 -0.068088 0.008333 4 N -0.087142 -0.077765 0.395594 6.734463 0.464307 -0.039012 5 C 0.303390 -0.052186 -0.068088 0.464307 5.126183 0.355035 6 H -0.044524 0.002321 0.008333 -0.039012 0.355035 0.520806 7 H 0.006765 -0.054314 0.382685 -0.057088 0.009368 -0.000077 7 1 S 0.006765 2 N -0.054314 3 C 0.382685 4 N -0.057088 5 C 0.009368 6 H -0.000077 7 H 0.534278 Mulliken atomic charges: 1 1 S 0.396990 2 N -0.453031 3 C 0.151909 4 N -0.333357 5 C -0.138010 6 H 0.197116 7 H 0.178382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.396990 2 N -0.453031 3 C 0.330291 4 N -0.333357 5 C 0.059107 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.052947 2 N -0.273317 3 C 0.276383 4 N -0.498500 5 C 0.309619 6 H 0.071654 7 H 0.061215 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.052947 2 N -0.273317 3 C 0.337597 4 N -0.498500 5 C 0.381273 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7672 Y= 1.3559 Z= 0.1077 Tot= 1.5617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5814 YY= -34.9056 ZZ= -35.8285 XY= 4.5422 XZ= 0.0108 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5238 YY= 0.1996 ZZ= -0.7234 XY= 4.5422 XZ= 0.0108 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8266 YYY= 12.6360 ZZZ= 0.1607 XYY= 2.5926 XXY= -8.1352 XXZ= 0.1551 XZZ= 0.0651 YZZ= -0.2708 YYZ= 0.1158 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.2165 YYYY= -182.9053 ZZZZ= -37.5931 XXXY= 16.8941 XXXZ= 0.0150 YYYX= 8.3672 YYYZ= 0.0088 ZZZX= 0.0524 ZZZY= -0.0011 XXYY= -70.3869 XXZZ= -49.5997 YYZZ= -39.3938 XXYZ= -0.0075 YYXZ= -0.0141 ZZXY= 0.1357 N-N= 2.081402809448D+02 E-N=-1.796898337316D+03 KE= 5.820767664961D+02 Exact polarizability: 56.179 1.496 48.203 -0.022 -0.002 22.437 Approx polarizability: 108.788 -3.668 90.651 -0.007 -0.024 35.092 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000193521 -0.000074509 0.000409461 2 7 -0.000075351 0.000234536 -0.000621926 3 6 0.000088515 -0.000195493 0.000194160 4 7 -0.000042022 0.000090032 -0.000393441 5 6 -0.000077264 -0.000121372 -0.000112679 6 1 -0.000047156 -0.000000738 0.000278459 7 1 -0.000040243 0.000067545 0.000245966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621926 RMS 0.000227449 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.3579224829D-04 Isotropic polarizability= 42.27 Bohr**3. 1 2 3 1 0.561790D+02 2 0.149526D+01 0.482045D+02 3 0.716570D-04 0.654233D-04 0.224365D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.8978076288D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 5.1147094202D-04 Max difference in off-diagonal hyperpolarizabilities= 8.7730622376D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.403645D+02 K= 2 block: 1 2 1 -0.283613D+02 2 0.585219D+01 0.641595D+02 K= 3 block: 1 2 3 1 -0.438129D-04 2 -0.587963D-05 0.631063D-03 3 0.118281D+02 0.115899D+01 -0.386257D-03 Full mass-weighted force constant matrix: Low frequencies --- -6.4836 -0.0051 -0.0031 0.0014 7.0865 12.9734 Low frequencies --- 498.8453 637.9472 646.9371 Diagonal vibrational polarizability: 2.3944709 1.4304955 2.5756624 Diagonal vibrational hyperpolarizability: -9.6334962 14.4719927 -0.0001742 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 -- 498.8449 637.9471 646.9371 Red. masses -- 5.9354 3.5102 14.7546 Frc consts -- 0.8702 0.8417 3.6383 IR Inten -- 1.6857 22.0028 0.0859 Raman Activ -- 0.9491 0.4077 11.3352 Depolar (P) -- 0.7500 0.7500 0.3344 Depolar (U) -- 0.8571 0.8571 0.5012 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.17 0.00 0.00 -0.01 0.52 -0.07 0.00 2 7 0.00 0.00 -0.38 0.00 0.00 0.16 -0.26 0.15 0.00 3 6 0.00 0.00 0.16 0.00 0.00 -0.25 -0.27 0.03 0.00 4 7 0.00 0.00 0.19 0.00 0.00 0.29 -0.37 0.08 0.00 5 6 0.00 0.00 -0.35 0.00 0.00 -0.17 -0.34 -0.10 0.00 6 1 0.00 0.00 -0.71 0.00 0.00 -0.26 -0.49 -0.06 0.00 7 1 0.00 0.00 0.37 0.00 0.00 -0.85 -0.20 -0.11 0.00 4 5 6 A A A Frequencies -- 729.1869 840.6554 848.7749 Red. masses -- 10.5305 1.2385 6.9255 Frc consts -- 3.2990 0.5157 2.9396 IR Inten -- 1.8598 22.5236 37.2013 Raman Activ -- 6.6999 0.9151 13.7632 Depolar (P) -- 0.7082 0.7500 0.1824 Depolar (U) -- 0.8291 0.8571 0.3085 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.33 0.00 0.00 0.00 -0.01 -0.04 0.05 0.00 2 7 -0.36 -0.42 0.00 0.00 0.00 -0.01 0.06 0.44 0.00 3 6 -0.19 -0.06 0.00 0.00 0.00 0.01 -0.16 0.03 0.00 4 7 0.16 -0.06 0.00 0.00 0.00 -0.02 -0.02 -0.11 0.00 5 6 0.23 -0.25 0.00 0.00 0.00 0.14 0.19 -0.47 0.00 6 1 0.30 -0.27 0.00 0.00 0.00 -0.97 0.40 -0.54 0.00 7 1 -0.41 0.26 0.00 0.00 0.00 -0.18 0.02 -0.25 0.00 7 8 9 A A A Frequencies -- 903.5136 926.6807 1142.4678 Red. masses -- 5.4959 1.4404 2.6349 Frc consts -- 2.6434 0.7288 2.0263 IR Inten -- 19.5562 2.5763 16.9508 Raman Activ -- 0.4361 3.2744 6.8712 Depolar (P) -- 0.5398 0.7500 0.4031 Depolar (U) -- 0.7011 0.8571 0.5746 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 7 0.12 -0.20 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 3 6 0.23 0.14 0.00 0.00 0.00 0.19 0.13 0.29 0.00 4 7 -0.30 0.29 0.00 0.00 0.00 -0.04 0.03 -0.16 0.00 5 6 -0.03 -0.25 0.00 0.00 0.00 -0.02 -0.06 -0.11 0.00 6 1 0.61 -0.41 0.00 0.00 0.00 0.17 -0.71 0.03 0.00 7 1 0.31 0.03 0.00 0.00 0.00 -0.97 -0.04 0.59 0.00 10 11 12 A A A Frequencies -- 1283.5376 1322.1583 1403.7594 Red. masses -- 1.2421 1.8552 8.6370 Frc consts -- 1.2056 1.9108 10.0276 IR Inten -- 20.3484 9.5034 22.6141 Raman Activ -- 3.6599 3.6277 20.8864 Depolar (P) -- 0.6355 0.6052 0.2568 Depolar (U) -- 0.7771 0.7541 0.4086 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 2 7 -0.05 -0.01 0.00 0.16 -0.02 0.00 -0.24 0.17 0.00 3 6 0.02 -0.01 0.00 -0.11 -0.10 0.00 0.35 -0.29 0.00 4 7 0.02 0.09 0.00 0.01 0.13 0.00 0.33 0.22 0.00 5 6 0.07 -0.05 0.00 0.03 -0.07 0.00 -0.40 -0.20 0.00 6 1 -0.70 0.13 0.00 -0.59 0.07 0.00 0.07 -0.35 0.00 7 1 0.38 -0.58 0.00 -0.53 0.54 0.00 -0.10 0.46 0.00 13 14 15 A A A Frequencies -- 1541.4563 3240.8476 3250.6177 Red. masses -- 5.1060 1.0928 1.0951 Frc consts -- 7.1482 6.7627 6.8179 IR Inten -- 47.7710 4.7806 0.2623 Raman Activ -- 0.2384 120.2339 121.0029 Depolar (P) -- 0.4937 0.3294 0.2860 Depolar (U) -- 0.6610 0.4955 0.4448 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.19 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.28 0.22 0.00 0.07 0.05 0.00 0.01 0.01 0.00 4 7 0.27 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.30 -0.08 0.00 0.00 0.01 0.00 -0.02 -0.09 0.00 6 1 0.22 -0.24 0.00 -0.03 -0.12 0.00 0.23 0.96 0.00 7 1 0.28 -0.68 0.00 -0.83 -0.53 0.00 -0.10 -0.07 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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 85.99387 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 207.24484 309.22523 516.47008 X 0.99442 0.10551 0.00000 Y -0.10551 0.99442 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41793 0.28010 0.16770 Rotational constants (GHZ): 8.70826 5.83633 3.49438 Zero-point vibrational energy 114945.5 (Joules/Mol) 27.47263 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 717.73 917.86 930.80 1049.14 1209.51 (Kelvin) 1221.20 1299.95 1333.29 1643.75 1846.72 1902.29 2019.69 2217.81 4662.85 4676.91 Zero-point correction= 0.043780 (Hartree/Particle) Thermal correction to Energy= 0.047505 Thermal correction to Enthalpy= 0.048449 Thermal correction to Gibbs Free Energy= 0.016749 Sum of electronic and zero-point Energies= -585.043505 Sum of electronic and thermal Energies= -585.039780 Sum of electronic and thermal Enthalpies= -585.038836 Sum of electronic and thermal Free Energies= -585.070537 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.810 12.704 66.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.268 Rotational 0.889 2.981 25.007 Vibrational 28.033 6.742 2.444 Vibration 1 0.854 1.253 0.661 Q Log10(Q) Ln(Q) Total Bot 0.197705D-07 -7.703982 -17.739074 Total V=0 0.271377D+13 12.433573 28.629360 Vib (Bot) 0.968530D-20 -20.013887 -46.083678 Vib (Bot) 1 0.329805D+00 -0.481743 -1.109254 Vib (V=0) 0.132944D+01 0.123668 0.284757 Vib (V=0) 1 0.109898D+01 0.040988 0.094378 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313441D+08 7.496156 17.260538 Rotational 0.651251D+05 4.813748 11.084065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000188628 -0.000004870 -0.000084045 2 7 0.000219993 0.000005255 -0.000111940 3 6 -0.000201196 -0.000003948 0.000074861 4 7 0.000092521 -0.000002151 -0.000033689 5 6 -0.000030986 0.000004808 0.000140737 6 1 0.000032271 0.000000193 0.000034206 7 1 0.000076024 0.000000713 -0.000020130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219993 RMS 0.000094770 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000189( 1) -0.000005( 8) -0.000084( 15) 2 N 0.000220( 2) 0.000005( 9) -0.000112( 16) 3 C -0.000201( 3) -0.000004( 10) 0.000075( 17) 4 N 0.000093( 4) -0.000002( 11) -0.000034( 18) 5 C -0.000031( 5) 0.000005( 12) 0.000141( 19) 6 H 0.000032( 6) 0.000000( 13) 0.000034( 20) 7 H 0.000076( 7) 0.000001( 14) -0.000020( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000219993 RMS 0.000094770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.03396 0.05328 0.06351 0.09886 0.17354 Eigenvalues --- 0.19001 0.22545 0.25363 0.38128 0.40571 Eigenvalues --- 0.57177 0.73660 0.90563 1.16642 1.24930 Angle between quadratic step and forces= 48.09 degrees. Linear search not attempted -- first point. TrRot= -0.000168 -0.000005 -0.000080 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.61566 -0.00019 0.00000 -0.00056 -0.00072 -1.61639 Y1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Z1 -1.45801 -0.00008 0.00000 -0.00027 -0.00035 -1.45836 X2 -1.61555 0.00022 0.00000 0.00036 0.00019 -1.61536 Y2 -0.00013 0.00001 0.00000 0.00004 0.00004 -0.00009 Z2 1.72036 -0.00011 0.00000 -0.00032 -0.00040 1.71996 X3 0.75873 -0.00020 0.00000 -0.00015 -0.00032 0.75841 Y3 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 Z3 2.44086 0.00007 0.00000 0.00014 0.00006 2.44092 X4 2.67598 0.00009 0.00000 0.00014 -0.00003 2.67595 Y4 0.00007 0.00000 0.00000 -0.00002 -0.00003 0.00004 Z4 0.69167 -0.00003 0.00000 0.00005 -0.00003 0.69164 X5 1.65637 -0.00003 0.00000 -0.00007 -0.00024 1.65613 Y5 0.00005 0.00000 0.00000 0.00003 0.00002 0.00007 Z5 -1.55691 0.00014 0.00000 0.00035 0.00027 -1.55664 X6 2.73054 0.00003 0.00000 0.00053 0.00036 2.73090 Y6 0.00011 0.00000 0.00000 0.00003 0.00003 0.00014 Z6 -3.30174 0.00003 0.00000 0.00074 0.00066 -3.30108 X7 1.20644 0.00008 0.00000 0.00094 0.00077 1.20721 Y7 -0.00008 0.00000 0.00000 0.00001 0.00000 -0.00008 Z7 4.44199 -0.00002 0.00000 -0.00012 -0.00020 4.44179 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-2.304807D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2N2S1|PCUSER|15-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2,4-Thiadiazole (Azosulfime)| |0,1|S,-0.8549726592,0.0000059064,-0.7715463076|N,-0.8549123989,-0.000 0672226,0.9103767838|C,0.4015024914,-0.0000119027,1.291649219|N,1.4160 69509,0.0000393878,0.3660150434|C,0.8765142574,0.0000262838,-0.8238819 275|H,1.444940926,0.0000577123,-1.7472063337|H,0.638421358,-0.00004327 03,2.3506007161||Version=x86-Win32-G03RevB.04|State=1-A|HF=-585.087285 6|RMSD=5.225e-009|RMSF=9.477e-005|Dipole=0.163841,0.0000286,-0.59065|D ipoleDeriv=-0.1016914,-0.0000094,-0.0426823,0.000013,0.2141497,0.00001 4,-0.1813766,-0.0000009,0.0464048,-0.3900824,0.0000053,0.0175003,-0.00 00192,-0.3263403,-0.0000111,0.2914699,-0.0000059,-0.1036157,0.2497784, 0.0000115,-0.1280881,0.0000023,0.1006755,-0.0000157,-0.0014995,-0.0000 073,0.4788113,-0.6041999,-0.0000105,-0.0478933,-0.0000059,-0.2093552,0 .0000076,-0.3194121,0.0000087,-0.6820198,0.7450683,0.000007,0.1973741, 0.0000177,-0.0571033,-0.0000091,0.2079219,0.0000011,0.2410042,0.026784 9,-0.000003,0.0651914,-0.0000083,0.1474593,0.0000082,0.0175668,0.00000 16,0.0406895,0.0743421,-0.000001,-0.0614021,0.0000003,0.1305143,0.0000 061,-0.0146704,0.0000027,-0.0212742|Polar=50.6953109,0.0006598,22.4364 723,3.9868234,-0.0005991,53.6881748|PolarDeriv=-13.6867264,0.0000032,- 0.5187146,-4.5240643,-0.0000606,-1.4857169,0.0000634,-5.074708,0.00010 99,0.0000352,-3.7116302,0.0002408,-0.7788842,-0.0000402,-0.1085975,-5. 5985047,0.0001757,-10.9820071,-7.4868997,-0.0002913,-0.4519532,4.54970 74,0.000228,-4.0128326,-0.000204,-2.7756881,-0.0004733,0.000005,1.7502 284,-0.0004936,0.7755884,0.000003,-0.307968,-0.9186703,-0.0003486,7.36 31126,4.6781428,0.0001369,0.243196,-3.1034708,-0.000255,0.8902532,0.00 01724,1.5291749,0.0002364,0.0000216,2.1399558,0.0006929,-1.0092351,0.0 000565,0.4036955,0.6774761,0.0003471,-3.4959771,6.6434288,0.0001373,0. 4307982,1.8754229,0.0000483,1.4237445,-0.000018,3.1166978,0.0002332,-0 .0000028,1.7066731,0.0000723,3.1913148,0.0000957,-0.1197607,-1.7215317 ,-0.0001079,3.7999514,5.3042182,-0.0000624,-0.1046831,2.6821109,0.0001 509,-1.2208185,-0.0001096,2.034343,-0.0000619,0.0002177,-2.4362964,-0. 0003782,-0.6174582,0.0000326,-0.1271079,1.1478194,-0.0000386,-1.290967 3,3.3766611,0.000114,0.3031685,-3.5979759,-0.0000779,2.7750893,0.00010 43,0.8467328,0.0001175,-0.0001443,-1.3149848,0.0002287,-2.6032106,-0.0 001026,-0.1942761,4.0576162,0.000174,-6.8334608,1.1711753,-0.0000377,0 .0981882,2.1182697,-0.0000336,1.6302809,-0.0000084,0.3234475,-0.000161 8,-0.0001324,1.8660541,-0.0003629,1.0418849,-0.0000449,0.4540147,2.355 7951,-0.0002018,11.4393484|HyperPolar=-27.8562509,0.0005121,-7.5428256 ,0.0004873,-44.9231545,-0.0013413,-9.1843483,20.4977944,0.0001259,-13. 0712151|PG=C01 [X(C2H2N2S1)]|NImag=0||0.28125715,0.00000390,0.04856860 ,0.05433114,-0.00000488,0.27890920,-0.02698927,0.00000162,-0.03195048, 0.55907140,-0.00000100,-0.04549073,0.00000206,0.00002033,0.07450781,0. 03939019,0.00000443,-0.14344319,0.06876207,-0.00000261,0.30925710,-0.0 5003184,0.00000094,-0.06404115,-0.38366614,-0.00001457,-0.10250292,0.6 4550083,-0.00000082,0.00998114,0.00000100,-0.00001291,-0.07056666,-0.0 0000318,0.00001738,0.16107192,-0.01137986,0.00000111,-0.07568021,-0.09 459380,-0.00000281,-0.12699682,0.10074149,-0.00001484,0.81241014,-0.05 579239,-0.00000368,0.00342307,-0.08557326,-0.00000278,-0.01548493,-0.1 7455190,-0.00000520,0.08174376,0.44848160,-0.00000012,0.02338261,0.000 00189,-0.00000570,0.02575845,-0.00000084,-0.00000413,-0.07772629,0.000 00529,0.00001234,0.09469181,-0.09018723,-0.00000045,-0.03696911,0.0786 5943,0.00000292,0.01871480,0.06497843,0.00000475,-0.17068407,0.0505719 4,-0.00000475,0.61269562,-0.13860319,-0.00000160,0.02811317,-0.0487724 6,-0.00000272,0.03789951,0.02869796,0.00000095,-0.01033661,-0.15195515 ,-0.00000250,-0.11461412,0.45830890,-0.00000129,-0.04382708,0.00000046 ,-0.00000282,0.01266733,0.00000294,-0.00000012,0.00619164,0.00000143,- 0.00000182,-0.06134045,-0.00000230,0.00001154,0.11219701,0.01001930,-0 .00000019,-0.03036441,-0.01291974,0.00000046,-0.05373237,0.06345039,0. 00000370,-0.10151475,-0.13037871,-0.00000287,-0.38384898,-0.07918990,- 0.00001051,0.83424993,-0.00708494,-0.00000073,0.01571927,-0.00331642,- 0.00000010,0.00266178,-0.00178239,-0.00000032,-0.00344651,0.01394260,0 .00000072,-0.01724417,-0.14292722,-0.00000520,0.14464132,0.14027737,0. ,-0.00089131,-0.00000037,0.00000010,0.00433732,0.00000078,-0.00000092, 0.00844131,0.00000004,0.00000069,-0.00513435,-0.00000096,-0.00000552,- 0.02987694,0.00000884,0.00000560,0.02260733,-0.00187885,-0.00000017,0. 00500196,-0.00272870,-0.00000003,0.00215125,-0.00263719,0.00000001,-0. 00449759,0.01273372,0.00000079,-0.02340531,0.13527002,0.00000768,-0.26 303617,-0.14178846,-0.00000831,0.28435336,-0.00275552,-0.00000045,-0.0 0559502,-0.01075385,0.00000084,-0.03072569,-0.06416652,0.00000091,-0.0 6272847,0.00544851,-0.00000061,0.02783574,-0.00474884,-0.00000029,0.00 437734,0.00089100,0.00000004,0.00102946,0.07608522,-0.00000068,0.00827 677,-0.00000017,-0.00000063,-0.00121351,-0.00000151,0.00000140,-0.0373 9305,0.00000977,0.00000046,0.00036823,0.00000079,-0.00000015,0.0039885 0,0.00000058,0.00000004,0.00051663,0.00000002,-0.00000044,0.02545644,- 0.00029470,0.00000015,0.00254576,-0.00522878,0.00000001,-0.00595077,-0 .05998904,0.00000855,-0.33303670,-0.00260884,0.00000048,-0.01650296,0. 00285794,0.00000031,-0.00175325,-0.00054324,-0.00000003,-0.00056751,0. 06580666,-0.00000947,0.35526543||0.00018863,0.00000487,0.00008405,-0.0 0021999,-0.00000526,0.00011194,0.00020120,0.00000395,-0.00007486,-0.00 009252,0.00000215,0.00003369,0.00003099,-0.00000481,-0.00014074,-0.000 03227,-0.00000019,-0.00003421,-0.00007602,-0.00000071,0.00002013|||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 11 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 21:03:25 2010.