Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3308. 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; ----- Furan ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.92624 0.00015 -0.70017 C -0.93742 0.00003 0.6638 C 0.33286 -0.00015 1.1516 C 1.19872 0.00016 0.00617 C 0.38298 -0.0002 -1.08292 H -1.91425 0.00006 1.12289 H 0.62328 -0.00027 2.19298 H 2.27983 0.00028 0.00158 H 0.55826 -0.00033 -2.14793 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 8 0 -0.926240 0.000149 -0.700173 2 6 0 -0.937423 0.000033 0.663797 3 6 0 0.332855 -0.000149 1.151602 4 6 0 1.198724 0.000161 0.006167 5 6 0 0.382975 -0.000200 -1.082921 6 1 0 -1.914251 0.000061 1.122889 7 1 0 0.623284 -0.000272 2.192980 8 1 0 2.279833 0.000279 0.001577 9 1 0 0.558260 -0.000331 -2.147926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.364016 0.000000 3 C 2.239283 1.360721 0.000000 4 C 2.239283 2.235084 1.435879 0.000000 5 C 1.364016 2.189629 2.235085 1.360721 0.000000 6 H 2.073578 1.079333 2.247290 3.307217 3.184784 7 H 3.281975 2.184996 1.081119 2.261257 3.284704 8 H 3.281974 3.284703 2.261257 1.081119 2.184996 9 H 2.073578 3.184784 3.307218 2.247290 1.079333 6 7 8 9 6 H 0.000000 7 H 2.753939 0.000000 8 H 4.341393 2.747072 0.000000 9 H 4.100188 4.341393 2.753939 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000004 -1.161104 -0.000123 2 6 0 -1.094813 -0.347523 -0.000017 3 6 0 -0.717943 0.959967 0.000132 4 6 0 0.717936 0.959972 -0.000188 5 6 0 1.094816 -0.347515 0.000200 6 1 0 -2.050091 -0.849921 -0.000026 7 1 0 -1.373542 1.819623 0.000240 8 1 0 1.373530 1.819631 -0.000332 9 1 0 2.050097 -0.849907 0.000335 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4619656 9.2467086 4.6765495 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000007306114 -2.194168304837 -0.000231572441 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000007306114 -2.194168304837 -0.000231572441 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000007306114 -2.194168304837 -0.000231572441 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000007306114 -2.194168304837 -0.000231572441 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.068897129241 -0.656722761684 -0.000031486731 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.068897129241 -0.656722761684 -0.000031486731 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.068897129241 -0.656722761684 -0.000031486731 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.068897129241 -0.656722761684 -0.000031486731 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.356715867345 1.814075069640 0.000249476814 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 10 SP 3 bf 32 - 35 -1.356715867345 1.814075069640 0.000249476814 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 11 SP 1 bf 36 - 39 -1.356715867345 1.814075069640 0.000249476814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.356715867345 1.814075069640 0.000249476814 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.356703073538 1.814083507917 -0.000356096440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.356703073538 1.814083507917 -0.000356096440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.356703073538 1.814083507917 -0.000356096440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.356703073538 1.814083507917 -0.000356096440 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.068902250451 -0.656708812269 0.000378327348 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 18 SP 3 bf 62 - 65 2.068902250451 -0.656708812269 0.000378327348 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 19 SP 1 bf 66 - 69 2.068902250451 -0.656708812269 0.000378327348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.068902250451 -0.656708812269 0.000378327348 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.874110860101 -1.606117619517 -0.000048772600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -3.874110860101 -1.606117619517 -0.000048772600 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.595618698704 3.438588202892 0.000452904833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.595618698704 3.438588202892 0.000452904833 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.595594901083 3.438605106713 -0.000626791008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.595594901083 3.438605106713 -0.000626791008 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.874122244391 -1.606091273008 0.000633912354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.874122244391 -1.606091273008 0.000633912354 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7019599293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -230.020581591 A.U. after 13 cycles Convg = 0.8000D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 157 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21138 -10.23163 -10.23162 -10.18441 -10.18400 Alpha occ. eigenvalues -- -1.10334 -0.79268 -0.73936 -0.59315 -0.56552 Alpha occ. eigenvalues -- -0.53654 -0.44175 -0.44173 -0.40764 -0.39336 Alpha occ. eigenvalues -- -0.36677 -0.27348 -0.22444 Alpha virt. eigenvalues -- 0.01968 0.07853 0.11755 0.14138 0.15503 Alpha virt. eigenvalues -- 0.16641 0.19601 0.20562 0.31420 0.37861 Alpha virt. eigenvalues -- 0.43331 0.51526 0.53359 0.58142 0.58184 Alpha virt. eigenvalues -- 0.58518 0.59282 0.61486 0.62910 0.67563 Alpha virt. eigenvalues -- 0.67949 0.80096 0.82840 0.84199 0.90760 Alpha virt. eigenvalues -- 0.90840 0.98222 0.98775 1.01646 1.03542 Alpha virt. eigenvalues -- 1.13406 1.13863 1.34881 1.37560 1.38531 Alpha virt. eigenvalues -- 1.39395 1.53563 1.55400 1.56615 1.57395 Alpha virt. eigenvalues -- 1.68071 1.84157 1.93140 2.01363 2.05467 Alpha virt. eigenvalues -- 2.08621 2.19761 2.21963 2.26002 2.26050 Alpha virt. eigenvalues -- 2.32023 2.39886 2.57393 2.62508 2.62904 Alpha virt. eigenvalues -- 2.70322 2.78271 2.93208 2.94826 3.10094 Alpha virt. eigenvalues -- 3.93780 4.14802 4.14939 4.28764 4.46256 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21138 -10.23163 -10.23162 -10.18441 -10.18400 1 1 O 1S 0.99271 0.00000 0.00001 0.00008 0.00000 2 2S 0.02573 0.00000 0.00074 0.00032 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 4 2PY 0.00094 0.00000 0.00005 0.00010 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01336 0.00000 -0.00276 -0.00229 0.00000 7 3PX 0.00000 0.00113 0.00000 0.00000 0.00058 8 3PY 0.00043 0.00000 -0.00217 -0.00071 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00825 0.00000 -0.00041 0.00025 0.00000 11 4YY -0.00826 0.00000 -0.00024 0.00029 0.00000 12 4ZZ -0.00819 0.00000 0.00076 0.00022 0.00000 13 4XY 0.00000 0.00057 0.00000 0.00000 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.70269 0.70128 -0.00546 -0.00548 17 2S 0.00031 0.03499 0.03430 -0.00067 -0.00065 18 2PX 0.00032 0.00083 0.00085 -0.00004 -0.00015 19 2PY -0.00026 -0.00049 -0.00061 -0.00031 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00178 -0.01111 -0.00535 0.00431 0.00681 22 3PX -0.00109 -0.00287 0.00167 0.00138 0.00249 23 3PY 0.00100 -0.00327 0.00014 0.00164 0.00235 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00638 -0.00614 -0.00004 -0.00016 26 4YY 0.00013 -0.00644 -0.00641 -0.00015 -0.00023 27 4ZZ 0.00000 -0.00672 -0.00696 -0.00007 -0.00007 28 4XY -0.00009 -0.00008 -0.00010 -0.00002 -0.00009 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00514 0.00517 0.70186 0.70213 32 2S 0.00008 -0.00016 -0.00003 0.03491 0.03553 33 2PX -0.00007 0.00004 0.00016 -0.00003 0.00034 34 2PY 0.00005 0.00021 0.00031 -0.00015 -0.00028 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00024 0.00711 0.00130 -0.00794 -0.01817 37 3PX 0.00047 0.00016 -0.00076 0.00013 -0.00421 38 3PY -0.00018 -0.00350 -0.00008 0.00175 0.00405 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00005 -0.00030 -0.00010 -0.00692 -0.00625 41 4YY -0.00014 -0.00023 -0.00027 -0.00663 -0.00629 42 4ZZ -0.00002 -0.00017 -0.00010 -0.00689 -0.00664 43 4XY 0.00001 0.00007 -0.00001 -0.00005 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00513 0.00518 0.70186 -0.70212 47 2S 0.00008 0.00016 -0.00003 0.03491 -0.03553 48 2PX 0.00007 0.00004 -0.00016 0.00003 0.00034 49 2PY 0.00005 -0.00021 0.00031 -0.00015 0.00028 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00024 -0.00711 0.00131 -0.00794 0.01817 52 3PX -0.00047 0.00016 0.00076 -0.00013 -0.00421 53 3PY -0.00018 0.00350 -0.00009 0.00175 -0.00405 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00005 0.00030 -0.00010 -0.00692 0.00625 56 4YY -0.00014 0.00023 -0.00028 -0.00663 0.00629 57 4ZZ -0.00002 0.00017 -0.00010 -0.00689 0.00664 58 4XY -0.00001 0.00007 0.00001 0.00005 -0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.70138 0.70259 -0.00546 0.00548 62 2S 0.00031 -0.03492 0.03436 -0.00067 0.00065 63 2PX -0.00032 0.00083 -0.00085 0.00004 -0.00015 64 2PY -0.00026 0.00048 -0.00061 -0.00031 0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00178 0.01110 -0.00537 0.00431 -0.00681 67 3PX 0.00109 -0.00287 -0.00166 -0.00138 0.00249 68 3PY 0.00100 0.00327 0.00013 0.00164 -0.00235 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00004 0.00637 -0.00615 -0.00004 0.00016 71 4YY 0.00013 0.00642 -0.00642 -0.00015 0.00023 72 4ZZ 0.00000 0.00671 -0.00697 -0.00007 0.00007 73 4XY 0.00009 -0.00008 0.00010 0.00002 -0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00009 -0.00053 -0.00027 -0.00002 0.00004 77 2S -0.00005 0.00002 0.00203 0.00039 0.00058 78 7 H 1S 0.00009 0.00000 -0.00010 -0.00041 -0.00040 79 2S 0.00016 0.00041 -0.00028 0.00093 0.00019 80 8 H 1S 0.00009 0.00000 -0.00010 -0.00041 0.00040 81 2S 0.00016 -0.00041 -0.00028 0.00093 -0.00019 82 9 H 1S 0.00009 0.00053 -0.00027 -0.00002 -0.00004 83 2S -0.00005 -0.00002 0.00203 0.00039 -0.00058 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.10334 -0.79268 -0.73936 -0.59315 -0.56552 1 1 O 1S -0.19485 0.07815 0.00000 0.00000 0.05202 2 2S 0.42953 -0.18724 0.00000 0.00000 -0.12772 3 2PX 0.00000 0.00000 -0.26298 0.30894 0.00000 4 2PY 0.12043 0.04275 0.00000 0.00000 0.02183 5 2PZ 0.00003 0.00000 -0.00002 0.00005 0.00003 6 3S 0.42512 -0.19657 0.00000 0.00000 -0.15667 7 3PX 0.00000 0.00000 -0.12400 0.13996 0.00000 8 3PY 0.06475 0.02950 0.00000 0.00000 0.02574 9 3PZ 0.00001 0.00000 -0.00001 0.00003 0.00002 10 4XX 0.00437 -0.00475 0.00000 0.00000 0.00992 11 4YY 0.00605 0.00945 0.00000 0.00000 0.00101 12 4ZZ -0.01138 -0.00309 0.00000 0.00000 -0.00197 13 4XY 0.00000 0.00000 -0.02132 0.01015 0.00000 14 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.07245 -0.05378 -0.13672 0.01298 -0.10304 17 2S 0.13416 0.10599 0.27841 -0.02934 0.21578 18 2PX 0.09760 0.00805 0.01888 -0.04459 -0.16288 19 2PY -0.04690 0.13721 -0.01194 0.23406 0.00046 20 2PZ -0.00001 0.00001 0.00000 0.00004 0.00002 21 3S 0.02482 0.06429 0.19947 -0.00157 0.19256 22 3PX -0.02284 -0.00120 -0.01815 0.00249 -0.06644 23 3PY -0.00382 0.01584 0.00524 0.06519 -0.01129 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 25 4XX 0.01411 -0.00305 -0.00198 -0.00785 -0.00055 26 4YY -0.00094 0.00370 0.00477 0.00265 -0.00526 27 4ZZ -0.01190 -0.00488 -0.01539 0.00450 -0.00742 28 4XY -0.01315 0.01594 -0.00140 0.01245 0.01381 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.02458 -0.13988 -0.06512 -0.10192 0.04674 32 2S 0.04460 0.26987 0.12973 0.20890 -0.09730 33 2PX 0.01159 0.06613 -0.06622 -0.12584 -0.13098 34 2PY -0.03389 -0.05469 -0.07062 -0.00331 -0.13569 35 2PZ -0.00001 -0.00002 -0.00001 0.00001 0.00002 36 3S 0.02973 0.18981 0.09482 0.14866 -0.08411 37 3PX 0.00806 0.00678 -0.00500 -0.05611 -0.02727 38 3PY -0.01297 -0.00441 0.00256 0.03837 -0.04999 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 40 4XX -0.00042 0.00626 -0.00807 -0.00839 -0.00616 41 4YY 0.00465 0.00095 0.00854 0.00469 0.00554 42 4ZZ -0.00336 -0.01516 -0.00616 -0.00830 0.00390 43 4XY -0.00114 -0.00525 0.00273 -0.00446 0.00741 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.02458 -0.13988 0.06512 0.10192 0.04674 47 2S 0.04460 0.26987 -0.12973 -0.20890 -0.09730 48 2PX -0.01159 -0.06613 -0.06622 -0.12584 0.13098 49 2PY -0.03389 -0.05470 0.07062 0.00331 -0.13569 50 2PZ 0.00001 0.00004 -0.00002 -0.00001 0.00001 51 3S 0.02973 0.18981 -0.09482 -0.14866 -0.08411 52 3PX -0.00806 -0.00678 -0.00500 -0.05611 0.02727 53 3PY -0.01297 -0.00441 -0.00256 -0.03837 -0.04999 54 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 55 4XX -0.00042 0.00626 0.00807 0.00839 -0.00616 56 4YY 0.00465 0.00095 -0.00854 -0.00469 0.00554 57 4ZZ -0.00336 -0.01516 0.00616 0.00830 0.00390 58 4XY 0.00114 0.00525 0.00273 -0.00446 -0.00741 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 61 5 C 1S -0.07245 -0.05378 0.13672 -0.01298 -0.10304 62 2S 0.13416 0.10599 -0.27841 0.02934 0.21578 63 2PX -0.09760 -0.00806 0.01888 -0.04459 0.16288 64 2PY -0.04690 0.13721 0.01194 -0.23406 0.00046 65 2PZ -0.00003 -0.00001 0.00004 0.00001 0.00002 66 3S 0.02482 0.06429 -0.19947 0.00157 0.19256 67 3PX 0.02284 0.00120 -0.01815 0.00250 0.06644 68 3PY -0.00382 0.01584 -0.00524 -0.06519 -0.01129 69 3PZ 0.00001 0.00000 0.00000 0.00001 0.00002 70 4XX 0.01411 -0.00305 0.00198 0.00785 -0.00055 71 4YY -0.00094 0.00370 -0.00477 -0.00265 -0.00526 72 4ZZ -0.01190 -0.00488 0.01539 -0.00450 -0.00742 73 4XY 0.01315 -0.01594 -0.00140 0.01245 -0.01381 74 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 76 6 H 1S 0.01636 0.01377 0.09030 -0.03983 0.16369 77 2S -0.00944 -0.00030 0.01836 -0.01643 0.07639 78 7 H 1S 0.00428 0.06097 0.03838 0.11852 -0.05651 79 2S 0.00288 0.00894 0.00594 0.04017 -0.02328 80 8 H 1S 0.00428 0.06097 -0.03838 -0.11852 -0.05651 81 2S 0.00288 0.00894 -0.00594 -0.04017 -0.02328 82 9 H 1S 0.01636 0.01377 -0.09030 0.03983 0.16369 83 2S -0.00944 -0.00030 -0.01836 0.01643 0.07639 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.53654 -0.44175 -0.44173 -0.40764 -0.39336 1 1 O 1S 0.04304 0.00002 0.00000 0.00000 -0.00650 2 2S -0.10203 -0.00003 -0.00001 0.00000 0.01510 3 2PX 0.00000 -0.08433 0.32907 -0.02286 0.00000 4 2PY 0.25619 0.00001 0.00000 0.00000 -0.27303 5 2PZ 0.00003 0.46647 0.11950 -0.00001 -0.00006 6 3S -0.13420 -0.00009 -0.00002 0.00000 -0.02686 7 3PX 0.00000 -0.04269 0.16654 -0.01208 0.00000 8 3PY 0.15353 -0.00001 0.00000 0.00000 -0.18611 9 3PZ 0.00001 0.29339 0.07516 -0.00001 -0.00004 10 4XX -0.01431 0.00000 0.00000 0.00000 0.01059 11 4YY 0.02365 0.00000 0.00000 0.00000 -0.01325 12 4ZZ -0.00562 0.00001 0.00000 0.00000 0.00419 13 4XY 0.00000 -0.00333 0.01298 0.01008 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02713 0.00695 0.00000 -0.00001 16 2 C 1S -0.00659 0.00761 -0.02971 0.03752 0.00740 17 2S 0.01587 -0.01424 0.05561 -0.08661 -0.02140 18 2PX 0.18174 0.07043 -0.27491 -0.15270 -0.10081 19 2PY 0.10069 -0.00872 0.03370 -0.22660 -0.06605 20 2PZ 0.00001 0.20989 0.05378 0.00000 -0.00005 21 3S -0.02098 -0.02562 0.09985 -0.12202 0.00703 22 3PX 0.04142 0.01790 -0.07001 -0.04463 0.00859 23 3PY 0.03574 -0.00875 0.03402 -0.08279 -0.04750 24 3PZ 0.00000 0.11155 0.02858 0.00000 -0.00003 25 4XX 0.00800 -0.00206 0.00806 0.01134 -0.00018 26 4YY -0.00851 0.00249 -0.00974 0.00027 0.00395 27 4ZZ -0.00193 -0.00016 0.00060 0.00128 0.00132 28 4XY 0.00181 -0.00652 0.02544 -0.00208 0.01824 29 4XZ 0.00000 0.01805 0.00463 0.00000 0.00000 30 4YZ 0.00000 -0.00587 -0.00151 0.00000 0.00000 31 3 C 1S 0.03523 -0.00986 0.03849 -0.00110 -0.01994 32 2S -0.07169 0.01963 -0.07671 -0.00666 0.04937 33 2PX 0.07795 -0.00822 0.03244 -0.04473 0.36142 34 2PY -0.21685 0.01903 -0.07424 0.29847 -0.05125 35 2PZ -0.00001 0.11972 0.03064 0.00009 -0.00008 36 3S -0.08931 0.03706 -0.14430 0.04111 0.06228 37 3PX 0.03155 0.00113 -0.00405 -0.01008 0.10763 38 3PY -0.07209 0.00111 -0.00450 0.05023 0.00000 39 3PZ 0.00000 0.05665 0.01450 0.00004 -0.00003 40 4XX -0.00493 -0.00150 0.00588 0.01044 0.00966 41 4YY 0.00233 0.00145 -0.00566 -0.00282 -0.01580 42 4ZZ 0.00188 -0.00092 0.00357 -0.00126 -0.00022 43 4XY -0.00198 -0.00314 0.01227 -0.01979 0.00591 44 4XZ 0.00000 0.00391 0.00100 0.00000 0.00000 45 4YZ 0.00000 -0.00879 -0.00225 0.00000 0.00000 46 4 C 1S 0.03523 0.00986 -0.03849 0.00110 -0.01994 47 2S -0.07169 -0.01963 0.07671 0.00666 0.04937 48 2PX -0.07794 -0.00833 0.03241 -0.04473 -0.36142 49 2PY -0.21685 -0.01892 0.07427 -0.29847 -0.05125 50 2PZ 0.00003 0.11973 0.03061 0.00012 0.00007 51 3S -0.08931 -0.03709 0.14429 -0.04111 0.06228 52 3PX -0.03155 0.00110 -0.00405 -0.01008 -0.10763 53 3PY -0.07209 -0.00104 0.00452 -0.05023 0.00000 54 3PZ 0.00001 0.05665 0.01450 0.00004 0.00003 55 4XX -0.00493 0.00150 -0.00588 -0.01044 0.00966 56 4YY 0.00233 -0.00145 0.00566 0.00282 -0.01580 57 4ZZ 0.00188 0.00092 -0.00357 0.00126 -0.00022 58 4XY 0.00198 -0.00314 0.01227 -0.01979 -0.00591 59 4XZ 0.00000 -0.00391 -0.00100 0.00000 0.00000 60 4YZ 0.00000 -0.00879 -0.00225 0.00000 0.00000 61 5 C 1S -0.00659 -0.00761 0.02970 -0.03752 0.00740 62 2S 0.01587 0.01425 -0.05561 0.08661 -0.02140 63 2PX -0.18174 0.07034 -0.27493 -0.15270 0.10081 64 2PY 0.10069 0.00859 -0.03373 0.22660 -0.06605 65 2PZ -0.00003 0.20992 0.05366 -0.00005 0.00007 66 3S -0.02098 0.02567 -0.09984 0.12202 0.00703 67 3PX -0.04142 0.01783 -0.07003 -0.04463 -0.00859 68 3PY 0.03574 0.00874 -0.03403 0.08279 -0.04750 69 3PZ 0.00000 0.11156 0.02854 -0.00002 0.00002 70 4XX 0.00800 0.00207 -0.00806 -0.01134 -0.00018 71 4YY -0.00851 -0.00249 0.00974 -0.00027 0.00395 72 4ZZ -0.00193 0.00014 -0.00060 -0.00128 0.00132 73 4XY -0.00181 -0.00651 0.02544 -0.00208 -0.01824 74 4XZ 0.00000 -0.01805 -0.00462 0.00000 0.00000 75 4YZ 0.00000 -0.00587 -0.00150 0.00000 0.00000 76 6 H 1S -0.09266 -0.04623 0.18056 0.10699 0.07931 77 2S -0.06037 -0.03906 0.15251 0.10694 0.08893 78 7 H 1S -0.13965 0.02437 -0.09521 0.17836 -0.15045 79 2S -0.07898 0.01932 -0.07538 0.17527 -0.15369 80 8 H 1S -0.13965 -0.02435 0.09521 -0.17836 -0.15045 81 2S -0.07898 -0.01931 0.07538 -0.17527 -0.15369 82 9 H 1S -0.09266 0.04624 -0.18056 -0.10699 0.07931 83 2S -0.06037 0.03908 -0.15251 -0.10694 0.08893 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.36677 -0.27348 -0.22444 0.01968 0.07853 1 1 O 1S 0.05691 0.00000 0.00001 0.00000 0.00005 2 2S -0.10920 -0.00001 -0.00001 -0.00001 -0.00009 3 2PX 0.00000 -0.00008 -0.00003 -0.00002 -0.00008 4 2PY 0.45649 -0.00013 0.00000 0.00001 -0.00014 5 2PZ 0.00000 0.36993 0.00000 -0.33781 0.00000 6 3S -0.27289 0.00000 -0.00011 0.00004 -0.00067 7 3PX 0.00000 -0.00006 -0.00003 0.00001 -0.00012 8 3PY 0.28055 -0.00009 -0.00002 0.00001 -0.00024 9 3PZ 0.00000 0.27865 0.00000 -0.36701 0.00000 10 4XX 0.00728 0.00000 0.00001 -0.00001 0.00001 11 4YY 0.02217 -0.00001 0.00000 0.00000 0.00001 12 4ZZ 0.00098 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 14 4XZ 0.00000 0.00000 -0.02049 0.00000 0.02429 15 4YZ 0.00000 0.00886 0.00000 0.00080 0.00000 16 2 C 1S -0.01220 0.00001 0.00000 0.00002 0.00001 17 2S 0.03041 -0.00002 0.00000 -0.00006 -0.00006 18 2PX 0.01542 0.00000 0.00004 -0.00002 0.00004 19 2PY -0.24635 0.00000 -0.00009 -0.00002 -0.00005 20 2PZ -0.00011 -0.08772 0.37606 0.37005 -0.25166 21 3S 0.06323 -0.00008 -0.00001 -0.00012 -0.00006 22 3PX 0.01631 -0.00003 0.00002 0.00006 0.00018 23 3PY -0.02273 -0.00003 -0.00006 -0.00006 -0.00017 24 3PZ -0.00005 -0.04213 0.27813 0.46687 -0.40537 25 4XX 0.02363 -0.00001 0.00000 0.00000 -0.00001 26 4YY -0.01437 0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00358 0.00000 0.00000 0.00000 0.00001 28 4XY 0.00040 0.00000 0.00000 0.00000 0.00001 29 4XZ 0.00000 0.00526 0.00082 -0.01530 0.00416 30 4YZ 0.00000 -0.02269 0.00692 -0.00083 0.02669 31 3 C 1S 0.01604 0.00001 -0.00001 0.00003 0.00001 32 2S -0.02987 -0.00002 0.00003 -0.00006 -0.00006 33 2PX 0.14496 -0.00008 0.00009 -0.00009 0.00000 34 2PY 0.19398 0.00004 -0.00001 0.00000 -0.00009 35 2PZ -0.00009 -0.33609 0.22479 -0.19890 0.39077 36 3S -0.09515 0.00008 0.00011 -0.00028 -0.00004 37 3PX 0.07877 -0.00001 0.00008 -0.00021 -0.00003 38 3PY 0.09620 -0.00002 -0.00001 -0.00006 -0.00021 39 3PZ -0.00005 -0.23462 0.16851 -0.27595 0.64651 40 4XX 0.00403 0.00000 0.00000 0.00000 -0.00001 41 4YY -0.00329 0.00000 0.00000 0.00000 -0.00001 42 4ZZ 0.00136 0.00001 0.00000 0.00000 0.00001 43 4XY -0.00099 -0.00001 0.00000 0.00000 -0.00002 44 4XZ 0.00000 -0.01059 -0.01327 -0.01642 -0.01684 45 4YZ 0.00000 0.00534 -0.01375 -0.02151 0.01025 46 4 C 1S 0.01604 -0.00002 -0.00001 -0.00001 -0.00001 47 2S -0.02987 0.00006 0.00004 0.00000 -0.00002 48 2PX -0.14496 -0.00003 -0.00007 -0.00007 -0.00004 49 2PY 0.19398 -0.00017 -0.00005 0.00001 -0.00011 50 2PZ -0.00009 -0.33609 -0.22479 -0.19890 -0.39077 51 3S -0.09515 0.00003 -0.00006 0.00013 0.00027 52 3PX -0.07877 0.00005 0.00001 -0.00025 -0.00007 53 3PY 0.09620 -0.00005 0.00004 0.00003 -0.00023 54 3PZ -0.00006 -0.23462 -0.16851 -0.27595 -0.64651 55 4XX 0.00403 0.00000 0.00000 -0.00001 -0.00002 56 4YY -0.00329 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00136 -0.00001 -0.00001 0.00000 0.00001 58 4XY 0.00099 -0.00001 -0.00001 0.00000 0.00002 59 4XZ 0.00000 0.01059 -0.01327 0.01642 -0.01684 60 4YZ 0.00001 0.00534 0.01375 -0.02151 -0.01025 61 5 C 1S -0.01220 -0.00001 0.00002 -0.00003 -0.00003 62 2S 0.03041 0.00002 -0.00006 0.00004 0.00002 63 2PX -0.01542 0.00001 0.00011 -0.00009 -0.00018 64 2PY -0.24635 0.00005 -0.00007 0.00005 -0.00013 65 2PZ 0.00000 -0.08772 -0.37606 0.37005 0.25166 66 3S 0.06323 0.00003 0.00000 0.00032 0.00028 67 3PX -0.01631 -0.00001 -0.00001 -0.00004 -0.00037 68 3PY -0.02273 0.00000 0.00000 0.00011 -0.00034 69 3PZ -0.00002 -0.04213 -0.27813 0.46687 0.40537 70 4XX 0.02363 0.00000 0.00001 -0.00001 -0.00001 71 4YY -0.01437 0.00000 -0.00001 -0.00001 -0.00001 72 4ZZ -0.00358 0.00000 0.00001 0.00001 0.00002 73 4XY -0.00040 0.00000 -0.00001 -0.00001 -0.00002 74 4XZ 0.00001 -0.00526 0.00082 0.01530 0.00416 75 4YZ 0.00000 -0.02269 -0.00692 -0.00083 -0.02669 76 6 H 1S 0.09684 -0.00002 0.00001 0.00001 -0.00001 77 2S 0.09694 -0.00003 0.00001 0.00008 0.00011 78 7 H 1S 0.02834 0.00004 -0.00001 0.00002 0.00004 79 2S 0.03491 0.00006 -0.00001 0.00010 0.00026 80 8 H 1S 0.02834 -0.00006 -0.00003 0.00000 0.00005 81 2S 0.03491 -0.00010 -0.00007 0.00004 0.00022 82 9 H 1S 0.09684 -0.00001 0.00005 -0.00002 -0.00001 83 2S 0.09694 -0.00002 0.00011 -0.00009 -0.00001 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.11755 0.14138 0.15503 0.16641 0.19601 1 1 O 1S 0.01023 -0.08672 0.00000 0.00000 -0.09609 2 2S -0.04433 0.15260 0.00000 0.00000 0.08991 3 2PX 0.00000 0.00000 0.01267 0.01372 0.00000 4 2PY -0.08051 0.18571 0.00000 0.00000 0.06858 5 2PZ 0.00001 0.00005 -0.00001 0.00001 0.00006 6 3S -0.06850 0.97940 0.00000 0.00000 1.59117 7 3PX 0.00000 0.00000 -0.03336 -0.13532 0.00000 8 3PY -0.13820 0.26908 0.00000 0.00000 0.40399 9 3PZ 0.00002 0.00009 -0.00003 -0.00001 0.00017 10 4XX -0.01469 -0.03890 0.00000 0.00000 -0.04317 11 4YY 0.00407 -0.01213 0.00000 0.00000 -0.03417 12 4ZZ -0.00828 -0.02829 0.00000 0.00000 -0.05226 13 4XY 0.00000 0.00000 -0.00917 -0.01896 0.00000 14 4XZ -0.00001 0.00001 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 C 1S 0.04429 0.08580 -0.05785 -0.00458 -0.00976 17 2S -0.07644 -0.14012 0.12341 0.03643 0.03041 18 2PX 0.16722 -0.02019 -0.23498 0.11863 -0.22553 19 2PY 0.04050 0.16662 -0.07835 0.07317 0.14570 20 2PZ 0.00005 -0.00005 0.00001 0.00000 -0.00005 21 3S -0.68011 -1.04660 0.65114 -0.58501 0.29638 22 3PX 0.33597 0.14580 -1.04350 -0.06674 -0.90380 23 3PY 0.09677 0.56583 -0.33069 0.14653 0.70253 24 3PZ 0.00009 -0.00010 -0.00003 -0.00005 -0.00003 25 4XX 0.01143 0.02137 -0.00097 -0.00287 0.01018 26 4YY 0.00014 -0.00052 -0.01175 -0.01576 -0.01593 27 4ZZ 0.00008 -0.00541 0.00404 0.00222 -0.00757 28 4XY 0.01666 -0.01690 -0.00629 0.00295 -0.00403 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00001 0.00000 0.00000 0.00001 31 3 C 1S 0.03775 -0.03388 0.05224 0.08029 0.04482 32 2S -0.05485 0.07732 -0.13292 -0.15678 -0.04426 33 2PX 0.09102 -0.04374 -0.04353 0.08164 0.18335 34 2PY -0.18222 0.06689 0.02622 -0.18345 -0.03533 35 2PZ -0.00012 0.00013 0.00002 0.00000 0.00012 36 3S -0.65783 0.35214 0.00579 -0.88708 -1.16247 37 3PX 0.21905 -0.25526 0.30057 0.50346 0.66316 38 3PY -0.38737 0.24891 -0.39512 -1.01393 -0.09621 39 3PZ -0.00025 0.00025 -0.00009 -0.00009 0.00029 40 4XX -0.00077 0.01102 0.02190 0.00725 0.01170 41 4YY 0.00796 -0.00729 -0.00393 0.00951 0.00138 42 4ZZ -0.00156 -0.00207 -0.00305 -0.00210 -0.00135 43 4XY -0.02515 0.00679 0.00568 0.00613 0.01907 44 4XZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.03775 -0.03388 -0.05224 -0.08029 0.04482 47 2S -0.05485 0.07732 0.13292 0.15678 -0.04426 48 2PX -0.09102 0.04374 -0.04353 0.08164 -0.18335 49 2PY -0.18222 0.06689 -0.02622 0.18345 -0.03534 50 2PZ 0.00015 -0.00016 0.00004 0.00002 -0.00014 51 3S -0.65783 0.35214 -0.00579 0.88708 -1.16249 52 3PX -0.21905 0.25526 0.30057 0.50346 -0.66314 53 3PY -0.38737 0.24891 0.39513 1.01393 -0.09621 54 3PZ 0.00030 -0.00034 -0.00009 -0.00006 -0.00038 55 4XX -0.00077 0.01102 -0.02190 -0.00725 0.01170 56 4YY 0.00796 -0.00729 0.00393 -0.00951 0.00138 57 4ZZ -0.00156 -0.00207 0.00305 0.00210 -0.00135 58 4XY 0.02515 -0.00679 0.00568 0.00613 -0.01907 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 61 5 C 1S 0.04429 0.08580 0.05785 0.00458 -0.00975 62 2S -0.07644 -0.14012 -0.12341 -0.03643 0.03041 63 2PX -0.16722 0.02019 -0.23498 0.11863 0.22553 64 2PY 0.04050 0.16662 0.07835 -0.07317 0.14571 65 2PZ -0.00009 0.00013 -0.00001 0.00001 0.00009 66 3S -0.68011 -1.04660 -0.65114 0.58501 0.29636 67 3PX -0.33597 -0.14580 -1.04350 -0.06674 0.90380 68 3PY 0.09677 0.56583 0.33069 -0.14653 0.70254 69 3PZ -0.00020 0.00020 -0.00015 -0.00014 0.00019 70 4XX 0.01143 0.02137 0.00097 0.00287 0.01018 71 4YY 0.00014 -0.00052 0.01175 0.01576 -0.01593 72 4ZZ 0.00008 -0.00541 -0.00404 -0.00222 -0.00757 73 4XY -0.01666 0.01690 -0.00629 0.00295 0.00403 74 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 75 4YZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 76 6 H 1S 0.05508 0.06866 -0.06168 -0.00822 0.01822 77 2S 0.87857 1.05275 -1.61797 0.35052 -0.60425 78 7 H 1S 0.08042 -0.05307 0.01699 0.04589 -0.05820 79 2S 1.03215 -0.69244 0.48658 1.68184 0.89824 80 8 H 1S 0.08042 -0.05307 -0.01699 -0.04589 -0.05820 81 2S 1.03214 -0.69244 -0.48658 -1.68184 0.89823 82 9 H 1S 0.05508 0.06866 0.06168 0.00822 0.01822 83 2S 0.87857 1.05275 1.61798 -0.35052 -0.60425 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.20562 0.31420 0.37861 0.43331 0.51526 1 1 O 1S 0.00000 0.04105 0.00000 0.00000 0.03161 2 2S 0.00000 0.00733 0.00000 0.00000 -0.13784 3 2PX 0.39138 0.00000 -0.15564 -0.36864 0.00000 4 2PY 0.00000 -0.09608 0.00000 0.00000 -0.00282 5 2PZ -0.00003 0.00002 -0.00010 -0.00011 0.00004 6 3S -0.00002 -1.04780 0.00000 0.00000 -0.37058 7 3PX 0.67843 0.00000 -0.62485 -0.69213 0.00000 8 3PY 0.00000 -0.60117 0.00000 0.00000 -0.35182 9 3PZ -0.00002 -0.00002 -0.00019 -0.00006 -0.00007 10 4XX 0.00000 -0.00254 0.00000 0.00000 -0.02105 11 4YY 0.00000 0.01846 0.00000 0.00000 -0.04849 12 4ZZ 0.00000 0.05490 0.00000 0.00000 0.02226 13 4XY -0.01165 0.00000 -0.06122 0.04582 0.00000 14 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00002 0.00003 -0.00001 16 2 C 1S -0.07129 -0.06100 -0.04514 0.07207 -0.03762 17 2S 0.15029 -0.00516 0.06805 -0.03692 -0.40136 18 2PX 0.14939 0.10727 0.06276 -0.29991 0.07195 19 2PY -0.10472 0.25671 0.04070 0.25546 -0.16734 20 2PZ 0.00000 0.00000 0.00002 0.00003 -0.00010 21 3S 0.87693 2.04433 1.84617 -1.73454 0.86438 22 3PX 0.17718 1.13426 0.21062 -1.52753 0.33322 23 3PY -0.42724 1.15118 2.46822 -0.60219 0.44750 24 3PZ -0.00002 -0.00001 0.00050 -0.00001 0.00009 25 4XX -0.00051 -0.00003 0.01422 0.01508 -0.05254 26 4YY -0.01317 -0.00888 -0.02770 0.02697 -0.08588 27 4ZZ 0.01063 0.00427 0.00015 -0.02129 0.02949 28 4XY 0.03429 -0.01524 0.00422 -0.00239 -0.04784 29 4XZ 0.00000 0.00001 -0.00002 0.00002 0.00000 30 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 31 3 C 1S -0.03896 0.06156 0.02909 -0.08685 0.01016 32 2S 0.02656 -0.09245 0.03118 0.08278 -0.35796 33 2PX 0.20996 -0.09696 0.19662 0.15268 0.26228 34 2PY 0.03443 0.09093 0.21395 -0.11908 0.28306 35 2PZ 0.00001 0.00004 -0.00008 -0.00009 -0.00020 36 3S 1.16210 -1.69389 -1.98745 3.38315 0.07140 37 3PX 1.18969 0.26629 0.79751 2.44775 -0.45950 38 3PY 0.02002 1.59051 2.21643 -1.31375 0.03870 39 3PZ -0.00018 0.00025 -0.00001 -0.00068 0.00020 40 4XX -0.02513 -0.03583 -0.01827 -0.00228 -0.00885 41 4YY 0.02128 0.02374 0.00473 0.01560 -0.06748 42 4ZZ -0.00263 0.00714 0.01046 -0.00361 0.01122 43 4XY -0.01043 0.02720 -0.01018 0.01954 0.02935 44 4XZ -0.00001 0.00001 0.00001 0.00003 0.00001 45 4YZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 46 4 C 1S 0.03896 0.06156 -0.02910 0.08685 0.01016 47 2S -0.02656 -0.09245 -0.03118 -0.08278 -0.35796 48 2PX 0.20996 0.09696 0.19662 0.15268 -0.26229 49 2PY -0.03442 0.09093 -0.21395 0.11908 0.28306 50 2PZ -0.00013 -0.00003 -0.00001 0.00003 0.00012 51 3S -1.16208 -1.69389 1.98745 -3.38315 0.07140 52 3PX 1.18970 -0.26630 0.79753 2.44774 0.45950 53 3PY -0.02001 1.59051 -2.21643 1.31376 0.03871 54 3PZ -0.00048 -0.00045 0.00052 -0.00073 -0.00018 55 4XX 0.02513 -0.03583 0.01827 0.00228 -0.00885 56 4YY -0.02128 0.02373 -0.00473 -0.01560 -0.06748 57 4ZZ 0.00263 0.00714 -0.01046 0.00361 0.01122 58 4XY -0.01043 -0.02720 -0.01018 0.01954 -0.02935 59 4XZ 0.00001 0.00000 -0.00001 -0.00004 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00000 0.00003 61 5 C 1S 0.07129 -0.06100 0.04514 -0.07207 -0.03762 62 2S -0.15029 -0.00516 -0.06805 0.03692 -0.40136 63 2PX 0.14938 -0.10727 0.06276 -0.29991 -0.07195 64 2PY 0.10472 0.25671 -0.04070 -0.25546 -0.16734 65 2PZ 0.00016 -0.00006 0.00004 0.00003 -0.00008 66 3S -0.87693 2.04433 -1.84618 1.73453 0.86438 67 3PX 0.17716 -1.13427 0.21065 -1.52753 -0.33322 68 3PY 0.42723 1.15117 -2.46822 0.60218 0.44750 69 3PZ 0.00037 -0.00057 0.00057 -0.00054 -0.00011 70 4XX 0.00051 -0.00003 -0.01422 -0.01508 -0.05254 71 4YY 0.01317 -0.00888 0.02770 -0.02697 -0.08588 72 4ZZ -0.01063 0.00427 -0.00015 0.02129 0.02949 73 4XY 0.03429 0.01524 0.00422 -0.00239 0.04784 74 4XZ 0.00000 -0.00001 0.00001 -0.00005 -0.00004 75 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00004 76 6 H 1S 0.05448 -0.05219 0.02363 0.12846 -0.31820 77 2S -0.35329 0.77241 0.58521 -0.74005 0.31805 78 7 H 1S 0.05692 -0.05786 0.01722 -0.06407 -0.15366 79 2S 0.36399 -0.48906 -0.51928 1.11812 -0.11628 80 8 H 1S -0.05691 -0.05786 -0.01722 0.06407 -0.15366 81 2S -0.36401 -0.48906 0.51928 -1.11812 -0.11628 82 9 H 1S -0.05448 -0.05219 -0.02362 -0.12846 -0.31820 83 2S 0.35330 0.77241 -0.58521 0.74005 0.31805 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.53359 0.58142 0.58184 0.58518 0.59282 1 1 O 1S -0.00001 0.00000 0.00702 -0.00001 0.00394 2 2S 0.00000 0.00003 -0.22512 0.00014 0.00141 3 2PX -0.00003 0.11015 0.00001 -0.00003 0.00000 4 2PY -0.00003 0.00006 -0.53036 0.00037 -0.04745 5 2PZ -0.07806 -0.00010 -0.00007 0.00000 -0.00003 6 3S 0.00031 -0.00014 1.23426 -0.00188 0.47225 7 3PX 0.00017 -0.25439 -0.00003 0.00006 0.00000 8 3PY 0.00017 -0.00003 0.29702 -0.00053 0.15130 9 3PZ -0.15006 -0.00012 0.00018 0.00000 0.00004 10 4XX 0.00003 -0.00001 0.08306 -0.00032 0.10801 11 4YY 0.00001 0.00000 0.00208 0.00004 -0.00929 12 4ZZ -0.00004 0.00001 -0.13114 0.00016 -0.03404 13 4XY 0.00004 -0.04180 0.00000 -0.00002 0.00000 14 4XZ 0.00000 0.00003 0.00005 0.03913 0.00013 15 4YZ -0.03533 -0.00003 0.00006 0.00000 0.00001 16 2 C 1S 0.00000 0.02047 -0.04650 -0.00005 0.02533 17 2S 0.00003 -0.25261 0.45150 0.00031 0.00996 18 2PX -0.00005 0.11035 0.39890 -0.00070 0.19313 19 2PY 0.00012 -0.37226 -0.27865 0.00131 -0.34569 20 2PZ -0.59254 -0.00110 -0.00018 -0.63180 -0.00163 21 3S 0.00034 -1.27160 -0.35437 0.00164 -0.37040 22 3PX 0.00028 -1.03638 -0.43521 0.00238 -0.54934 23 3PY -0.00008 -0.42843 0.95709 -0.00014 0.06255 24 3PZ 0.60335 0.00126 0.00026 0.75351 0.00198 25 4XX -0.00001 -0.04061 -0.03035 0.00024 -0.06298 26 4YY 0.00004 -0.04682 0.00151 -0.00012 0.08109 27 4ZZ -0.00001 0.01133 0.02939 -0.00001 -0.01012 28 4XY 0.00001 0.02425 0.06749 -0.00005 0.01255 29 4XZ -0.01402 -0.00002 -0.00001 -0.04507 -0.00013 30 4YZ -0.02100 -0.00002 -0.00001 -0.02710 -0.00006 31 3 C 1S 0.00001 -0.10137 0.02100 0.00023 -0.05325 32 2S 0.00001 -0.00819 0.13845 0.00080 -0.26838 33 2PX -0.00010 0.42708 0.06332 0.00017 -0.30477 34 2PY -0.00010 0.10917 0.16383 0.00063 -0.33019 35 2PZ -0.42306 0.00002 -0.00020 -0.35814 -0.00099 36 3S -0.00062 1.89425 -0.71616 -0.00305 0.62988 37 3PX -0.00026 0.29680 0.19282 -0.00097 0.32645 38 3PY 0.00046 -1.63140 0.08718 0.00110 0.08098 39 3PZ 0.24979 -0.00038 0.00023 0.36346 0.00103 40 4XX -0.00003 -0.07739 0.01701 0.00030 -0.07116 41 4YY -0.00001 -0.03994 0.06220 0.00026 -0.09495 42 4ZZ 0.00002 0.05492 -0.02277 -0.00017 0.04552 43 4XY 0.00001 -0.00023 -0.05472 -0.00005 0.02100 44 4XZ -0.01177 0.00007 -0.00004 0.00217 0.00003 45 4YZ 0.03282 0.00000 0.00003 0.04312 0.00010 46 4 C 1S -0.00002 0.10136 0.02102 0.00003 -0.05325 47 2S 0.00001 0.00816 0.13845 0.00070 -0.26839 48 2PX 0.00002 0.42710 -0.06322 -0.00133 0.30477 49 2PY -0.00005 -0.10921 0.16380 0.00102 -0.33018 50 2PZ -0.42306 0.00076 -0.00028 0.35814 0.00112 51 3S 0.00095 -1.89408 -0.71659 -0.00001 0.62991 52 3PX -0.00049 0.29683 -0.19276 0.00079 -0.32645 53 3PY -0.00060 1.63139 0.08755 -0.00150 0.08096 54 3PZ 0.24979 -0.00138 0.00026 -0.36346 -0.00112 55 4XX 0.00001 0.07738 0.01703 0.00010 -0.07116 56 4YY 0.00005 0.03993 0.06221 0.00017 -0.09495 57 4ZZ -0.00003 -0.05491 -0.02279 -0.00004 0.04552 58 4XY -0.00001 -0.00025 0.05472 0.00003 -0.02100 59 4XZ 0.01177 -0.00006 -0.00001 0.00217 0.00003 60 4YZ 0.03282 -0.00011 -0.00003 -0.04312 -0.00009 61 5 C 1S 0.00001 -0.02046 -0.04651 -0.00004 0.02533 62 2S 0.00006 0.25251 0.45156 -0.00054 0.00995 63 2PX -0.00006 0.11044 -0.39887 0.00058 -0.19312 64 2PY -0.00009 0.37232 -0.27857 0.00090 -0.34569 65 2PZ -0.59254 0.00023 0.00050 0.63180 0.00176 66 3S -0.00085 1.27168 -0.35408 0.00057 -0.37042 67 3PX 0.00074 -1.03648 0.43497 -0.00089 0.54935 68 3PY -0.00020 0.42821 0.95719 -0.00104 0.06255 69 3PZ 0.60335 -0.00054 -0.00077 -0.75351 -0.00192 70 4XX -0.00003 0.04061 -0.03034 0.00016 -0.06298 71 4YY -0.00004 0.04682 0.00152 -0.00024 0.08109 72 4ZZ 0.00003 -0.01133 0.02939 0.00000 -0.01012 73 4XY -0.00001 0.02426 -0.06749 0.00005 -0.01255 74 4XZ 0.01402 -0.00005 -0.00005 -0.04507 -0.00012 75 4YZ -0.02100 0.00004 0.00000 0.02710 0.00006 76 6 H 1S 0.00001 -0.08555 0.00839 0.00038 -0.04496 77 2S 0.00007 -0.48126 0.21383 0.00057 -0.10559 78 7 H 1S -0.00003 -0.34867 0.18141 0.00145 -0.42366 79 2S -0.00015 0.73537 -0.12774 -0.00106 0.18320 80 8 H 1S -0.00002 0.34863 0.18149 0.00065 -0.42366 81 2S 0.00027 -0.73534 -0.12791 0.00020 0.18321 82 9 H 1S -0.00002 0.08555 0.00841 -0.00001 -0.04496 83 2S -0.00027 0.48121 0.21394 -0.00020 -0.10559 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61486 0.62910 0.67563 0.67949 0.80096 1 1 O 1S 0.00000 0.00000 -0.00682 0.00002 0.00000 2 2S 0.00010 0.00000 0.15466 -0.00060 0.00000 3 2PX 0.00010 -0.01866 0.00000 0.00002 -0.00674 4 2PY 0.00022 0.00000 -0.19664 0.00060 0.00000 5 2PZ 0.06332 -0.00004 0.00010 0.00000 -0.00007 6 3S -0.00067 0.00000 -0.39404 0.00203 0.00000 7 3PX -0.00008 0.40255 0.00000 0.00001 -0.00681 8 3PY -0.00023 0.00000 -0.14987 0.00085 0.00000 9 3PZ 0.13810 0.00002 -0.00007 0.00000 0.00003 10 4XX -0.00005 0.00000 -0.01672 0.00011 0.00000 11 4YY -0.00001 0.00000 0.06163 -0.00022 0.00000 12 4ZZ 0.00007 0.00000 0.08776 -0.00037 0.00000 13 4XY -0.00001 0.09960 0.00000 0.00000 0.01963 14 4XZ 0.00000 0.00006 -0.00009 -0.01361 0.00000 15 4YZ 0.05155 0.00000 -0.00001 0.00000 0.00000 16 2 C 1S 0.00002 -0.06055 0.01992 -0.00008 -0.03452 17 2S -0.00053 -0.39791 -0.37917 0.00175 0.01777 18 2PX -0.00016 -0.20127 -0.24997 0.00113 -0.47332 19 2PY -0.00019 0.41893 -0.25033 0.00096 -0.38665 20 2PZ 0.43446 -0.00020 0.00142 0.38291 0.00001 21 3S 0.00000 1.58047 0.59608 -0.00274 0.12497 22 3PX -0.00003 0.87862 0.60392 -0.00276 1.58966 23 3PY -0.00050 -0.30404 0.80532 -0.00303 1.29822 24 3PZ -0.72355 0.00036 -0.00297 -0.80499 0.00007 25 4XX -0.00002 -0.05943 0.04622 -0.00019 -0.07073 26 4YY -0.00003 -0.07177 -0.05406 0.00023 0.06068 27 4ZZ -0.00001 0.03535 -0.01018 0.00004 0.03210 28 4XY -0.00002 -0.07239 0.05833 -0.00020 -0.05819 29 4XZ 0.00763 -0.00005 0.00001 -0.00130 0.00000 30 4YZ -0.02160 -0.00002 -0.00009 -0.01443 0.00001 31 3 C 1S -0.00008 0.02524 -0.01322 0.00007 -0.03525 32 2S -0.00009 -0.24195 -0.34594 0.00149 -0.04895 33 2PX 0.00030 0.22758 -0.21349 0.00078 -0.41793 34 2PY 0.00008 0.27430 0.06321 -0.00022 0.08824 35 2PZ -0.61523 -0.00005 -0.00269 -0.67512 0.00009 36 3S 0.00087 -0.49479 -0.35960 0.00142 -0.03405 37 3PX -0.00037 -0.48779 0.28172 -0.00085 1.50472 38 3PY -0.00082 0.45626 0.14483 -0.00067 -0.15408 39 3PZ 0.76310 0.00021 0.00511 1.31893 -0.00021 40 4XX -0.00012 -0.04108 -0.06623 0.00029 0.05550 41 4YY -0.00007 0.01997 -0.06156 0.00028 -0.10388 42 4ZZ 0.00008 -0.00916 0.04059 -0.00019 0.03231 43 4XY 0.00003 0.03429 -0.09854 0.00038 0.03692 44 4XZ -0.04087 0.00002 0.00005 0.00219 -0.00002 45 4YZ 0.01220 0.00003 -0.00001 -0.00123 -0.00002 46 4 C 1S 0.00006 -0.02524 -0.01322 0.00008 0.03525 47 2S -0.00006 0.24194 -0.34594 0.00144 0.04895 48 2PX 0.00040 0.22758 0.21349 -0.00087 -0.41793 49 2PY -0.00023 -0.27430 0.06321 -0.00011 -0.08824 50 2PZ -0.61523 0.00039 0.00276 0.67512 0.00005 51 3S -0.00058 0.49479 -0.35961 0.00131 0.03405 52 3PX -0.00026 -0.48779 -0.28172 0.00106 1.50472 53 3PY 0.00097 -0.45627 0.14484 -0.00063 0.15410 54 3PZ 0.76310 -0.00032 -0.00525 -1.31893 -0.00012 55 4XX 0.00010 0.04108 -0.06624 0.00028 -0.05550 56 4YY 0.00000 -0.01997 -0.06156 0.00028 0.10388 57 4ZZ -0.00005 0.00916 0.04059 -0.00019 -0.03231 58 4XY 0.00001 0.03429 0.09854 -0.00039 0.03692 59 4XZ 0.04087 -0.00002 0.00002 0.00219 0.00002 60 4YZ 0.01220 0.00001 0.00004 0.00123 -0.00004 61 5 C 1S 0.00001 0.06055 0.01992 -0.00008 0.03452 62 2S 0.00012 0.39791 -0.37918 0.00168 -0.01777 63 2PX 0.00014 -0.20127 0.24997 -0.00101 -0.47332 64 2PY 0.00033 -0.41893 -0.25033 0.00105 0.38664 65 2PZ 0.43446 0.00015 -0.00156 -0.38291 -0.00010 66 3S 0.00056 -1.58047 0.59609 -0.00247 -0.12496 67 3PX -0.00064 0.87862 -0.60393 0.00256 1.58966 68 3PY 0.00001 0.30404 0.80532 -0.00303 -1.29820 69 3PZ -0.72355 0.00019 0.00297 0.80499 0.00035 70 4XX 0.00008 0.05943 0.04622 -0.00020 0.07073 71 4YY 0.00002 0.07177 -0.05406 0.00023 -0.06068 72 4ZZ -0.00001 -0.03535 -0.01018 0.00004 -0.03210 73 4XY 0.00004 -0.07239 -0.05833 0.00021 -0.05819 74 4XZ -0.00763 0.00002 -0.00002 -0.00130 0.00001 75 4YZ -0.02160 -0.00004 0.00008 0.01443 0.00000 76 6 H 1S -0.00014 -0.43594 0.37875 -0.00139 -0.26389 77 2S -0.00024 0.36519 0.07909 -0.00042 1.57884 78 7 H 1S -0.00042 -0.02657 0.16691 -0.00054 -0.25041 79 2S 0.00036 -0.26096 -0.16182 0.00062 0.92759 80 8 H 1S 0.00028 0.02657 0.16691 -0.00057 0.25041 81 2S -0.00033 0.26096 -0.16182 0.00054 -0.92760 82 9 H 1S 0.00020 0.43594 0.37875 -0.00148 0.26389 83 2S 0.00022 -0.36519 0.07909 -0.00036 -1.57883 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.82840 0.84199 0.90760 0.90840 0.98222 1 1 O 1S 0.00522 0.00000 0.00000 -0.01102 0.00002 2 2S 0.12440 0.00000 0.00000 -0.11019 0.00037 3 2PX 0.00000 -0.03867 -0.04415 0.00000 0.00068 4 2PY 0.05634 0.00000 0.00000 0.01112 -0.00009 5 2PZ -0.00007 0.00031 -0.00059 -0.00007 -0.93632 6 3S -0.85713 0.00000 0.00000 0.29600 -0.00075 7 3PX 0.00000 0.19255 0.16082 0.00000 -0.00189 8 3PY -0.36601 0.00000 0.00000 0.27165 0.00022 9 3PZ 0.00002 -0.00029 0.00069 0.00007 1.31237 10 4XX 0.09815 0.00000 0.00000 -0.07895 0.00009 11 4YY -0.08795 0.00000 0.00000 0.03060 0.00036 12 4ZZ 0.06373 0.00000 0.00000 -0.05693 -0.00006 13 4XY 0.00000 0.06037 0.02101 0.00000 -0.00004 14 4XZ 0.00002 0.00000 0.00002 0.00001 0.00000 15 4YZ 0.00000 -0.00006 -0.00002 0.00001 -0.01992 16 2 C 1S -0.00769 -0.00151 -0.00475 0.00295 0.00005 17 2S 0.06598 0.12192 -0.83720 -0.46110 0.00342 18 2PX -0.41750 -0.44448 0.21701 0.41342 -0.00067 19 2PY -0.34182 -0.18353 -0.11234 0.19788 0.00037 20 2PZ -0.00003 -0.00001 0.00001 0.00001 0.04919 21 3S 0.95605 1.41718 3.07142 1.10593 -0.01230 22 3PX 1.77707 2.45232 -0.57619 -0.79346 0.00003 23 3PY 1.36768 1.14610 0.74219 -0.55468 -0.00294 24 3PZ -0.00003 0.00034 0.00002 -0.00005 -0.45687 25 4XX -0.03299 0.02172 -0.08007 0.04833 0.00020 26 4YY 0.08877 0.08047 0.00897 -0.04679 0.00002 27 4ZZ 0.00485 -0.01200 -0.01906 -0.06563 0.00011 28 4XY -0.01540 0.04432 0.00628 0.07058 0.00009 29 4XZ 0.00003 -0.00009 0.00001 0.00000 0.04820 30 4YZ 0.00003 -0.00001 -0.00001 0.00000 -0.03244 31 3 C 1S 0.02824 0.00990 -0.00980 0.01493 -0.00004 32 2S 0.14831 0.00304 -0.52198 -0.42523 -0.00201 33 2PX 0.27065 0.50721 -0.28288 0.30846 0.00094 34 2PY -0.50226 -0.53605 -0.50841 -0.38318 0.00023 35 2PZ -0.00008 0.00001 0.00004 -0.00002 -0.01495 36 3S -0.91969 -3.00962 1.32727 1.37810 0.00839 37 3PX -0.81246 -2.80103 1.64341 -0.62716 -0.00338 38 3PY 1.85622 2.90187 2.29755 0.71447 -0.00324 39 3PZ 0.00025 0.00063 -0.00022 0.00009 0.12248 40 4XX 0.06714 -0.08143 0.01533 -0.01292 -0.00024 41 4YY -0.05367 -0.04386 -0.10980 0.03918 0.00007 42 4ZZ -0.01887 0.02087 0.00074 -0.07097 -0.00009 43 4XY -0.07972 -0.00993 -0.00720 -0.09612 0.00013 44 4XZ 0.00000 -0.00006 0.00002 -0.00002 0.07063 45 4YZ -0.00002 0.00005 0.00000 0.00002 0.01540 46 4 C 1S 0.02824 -0.00990 0.00980 0.01493 -0.00006 47 2S 0.14831 -0.00304 0.52197 -0.42525 -0.00309 48 2PX -0.27064 0.50720 -0.28288 -0.30846 -0.00035 49 2PY -0.50226 0.53605 0.50840 -0.38319 0.00033 50 2PZ 0.00010 0.00003 -0.00002 0.00003 -0.01495 51 3S -0.91969 3.00962 -1.32724 1.37812 0.00822 52 3PX 0.81244 -2.80101 1.64344 0.62713 0.00227 53 3PY 1.85622 -2.90189 -2.29752 0.71452 -0.00027 54 3PZ -0.00045 0.00075 0.00007 -0.00008 0.12248 55 4XX 0.06714 0.08143 -0.01533 -0.01293 -0.00030 56 4YY -0.05367 0.04386 0.10980 0.03918 -0.00019 57 4ZZ -0.01887 -0.02087 -0.00074 -0.07097 0.00005 58 4XY 0.07972 -0.00993 -0.00720 0.09612 -0.00022 59 4XZ -0.00004 0.00006 -0.00002 -0.00003 -0.07063 60 4YZ 0.00001 0.00003 -0.00002 -0.00002 0.01540 61 5 C 1S -0.00769 0.00151 0.00475 0.00295 0.00001 62 2S 0.06598 -0.12192 0.83719 -0.46111 0.00139 63 2PX 0.41751 -0.44448 0.21700 -0.41342 0.00033 64 2PY -0.34181 0.18353 0.11234 0.19787 0.00057 65 2PZ 0.00005 -0.00001 0.00002 0.00000 0.04919 66 3S 0.95604 -1.41717 -3.07139 1.10599 -0.00436 67 3PX -1.77709 2.45233 -0.57616 0.79347 -0.00290 68 3PY 1.36767 -1.14608 -0.74220 -0.55466 -0.00245 69 3PZ -0.00041 0.00070 0.00016 0.00010 -0.45687 70 4XX -0.03299 -0.02172 0.08008 0.04833 0.00031 71 4YY 0.08877 -0.08047 -0.00897 -0.04679 -0.00011 72 4ZZ 0.00485 0.01200 0.01906 -0.06563 0.00008 73 4XY 0.01540 0.04432 0.00628 -0.07058 0.00006 74 4XZ -0.00001 0.00007 -0.00002 0.00003 -0.04820 75 4YZ -0.00003 0.00000 -0.00002 -0.00002 -0.03244 76 6 H 1S -0.29306 -0.07174 -0.02347 0.26922 -0.00027 77 2S 1.44308 1.39499 -0.69378 -1.18702 0.00205 78 7 H 1S 0.26614 0.18255 -0.01649 0.24896 0.00012 79 2S -1.32261 -1.98813 -0.75908 -1.23493 -0.00136 80 8 H 1S 0.26614 -0.18255 0.01649 0.24896 -0.00066 81 2S -1.32261 1.98813 0.75906 -1.23495 -0.00161 82 9 H 1S -0.29306 0.07174 0.02347 0.26922 0.00083 83 2S 1.44309 -1.39500 0.69376 -1.18703 0.00134 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.98775 1.01646 1.03542 1.13406 1.13863 1 1 O 1S -0.00567 0.00643 0.00000 0.00000 0.00839 2 2S 0.03155 0.70408 0.00000 0.00000 -0.17393 3 2PX 0.00000 0.00000 -0.53174 -0.26479 0.00000 4 2PY -0.09448 -0.60068 0.00000 0.00000 -0.27706 5 2PZ -0.00244 0.00050 -0.00099 -0.00002 0.00026 6 3S -0.19642 -1.42814 0.00000 0.00000 -0.73916 7 3PX -0.00001 -0.00001 1.61423 0.58552 0.00000 8 3PY 0.11101 1.28359 0.00001 0.00000 0.02467 9 3PZ 0.00346 -0.00069 0.00162 0.00004 -0.00059 10 4XX 0.01649 0.28996 0.00000 0.00000 -0.12472 11 4YY -0.09648 0.11606 0.00000 0.00000 -0.09583 12 4ZZ 0.10698 0.27313 0.00000 0.00000 0.10333 13 4XY 0.00000 0.00000 0.01486 0.04035 0.00000 14 4XZ 0.00000 0.00000 0.00006 0.00007 0.00010 15 4YZ -0.00005 -0.00005 -0.00006 0.00005 0.00013 16 2 C 1S -0.01653 -0.01013 -0.00506 -0.01719 -0.00261 17 2S -0.96469 -0.03079 -0.27649 -0.77781 -0.01848 18 2PX 0.14121 -0.12925 -0.08831 -0.11688 -0.06221 19 2PY -0.12185 0.30435 0.08117 -0.26135 -0.03328 20 2PZ 0.00012 0.00001 0.00007 -0.00003 -0.00003 21 3S 3.13390 -0.91149 0.76265 1.57233 0.63340 22 3PX -0.43697 -0.41948 2.15564 0.51406 1.84143 23 3PY 0.84828 -1.54082 -0.54813 0.48216 0.63347 24 3PZ -0.00115 0.00022 -0.00067 -0.00004 0.00010 25 4XX -0.12017 -0.15116 0.10449 -0.04027 0.01959 26 4YY 0.00360 -0.00668 -0.06547 -0.04088 0.01000 27 4ZZ -0.02206 0.06987 0.01081 0.02770 -0.01948 28 4XY 0.00298 0.00213 -0.06281 0.00088 0.05558 29 4XZ 0.00016 -0.00007 -0.00004 0.00001 0.00010 30 4YZ -0.00006 -0.00001 -0.00003 0.00007 0.00013 31 3 C 1S 0.01896 -0.00609 -0.00994 0.00565 0.01986 32 2S 0.94301 -0.33577 -0.58036 0.66996 0.42446 33 2PX -0.22348 0.05741 0.05375 0.07409 0.30097 34 2PY -0.07530 0.00019 0.21675 0.02552 -0.00875 35 2PZ -0.00006 0.00006 0.00002 -0.00007 -0.00002 36 3S -2.97951 1.79564 0.15635 -2.32871 -0.56768 37 3PX 0.92853 -0.31143 -1.23357 0.35073 -1.45719 38 3PY 0.65389 -0.63360 -0.41974 -1.18063 1.37289 39 3PZ 0.00051 -0.00032 0.00050 0.00010 -0.00004 40 4XX 0.10511 -0.05071 -0.03525 0.02773 0.12787 41 4YY 0.01710 0.00945 -0.08280 0.02328 -0.03281 42 4ZZ 0.01042 0.01031 0.03102 0.02431 -0.04467 43 4XY -0.04955 0.03924 0.00492 -0.09101 0.08621 44 4XZ 0.00017 -0.00004 -0.00009 -0.00009 0.00001 45 4YZ 0.00002 0.00002 0.00005 -0.00007 -0.00015 46 4 C 1S 0.01896 -0.00609 0.00994 -0.00565 0.01986 47 2S 0.94300 -0.33577 0.58036 -0.66997 0.42445 48 2PX 0.22348 -0.05741 0.05375 0.07409 -0.30097 49 2PY -0.07530 0.00019 -0.21675 -0.02552 -0.00875 50 2PZ 0.00002 -0.00006 0.00009 -0.00011 -0.00001 51 3S -2.97951 1.79564 -0.15634 2.32871 -0.56765 52 3PX -0.92854 0.31144 -1.23358 0.35070 1.45719 53 3PY 0.65389 -0.63360 0.41973 1.18061 1.37292 54 3PZ -0.00002 0.00044 0.00014 0.00014 -0.00017 55 4XX 0.10511 -0.05071 0.03525 -0.02773 0.12787 56 4YY 0.01710 0.00945 0.08280 -0.02328 -0.03281 57 4ZZ 0.01042 0.01031 -0.03102 -0.02431 -0.04467 58 4XY 0.04955 -0.03924 0.00492 -0.09101 -0.08621 59 4XZ -0.00023 0.00008 0.00009 0.00009 -0.00013 60 4YZ 0.00008 0.00003 0.00001 -0.00011 0.00007 61 5 C 1S -0.01653 -0.01013 0.00506 0.01719 -0.00261 62 2S -0.96469 -0.03079 0.27649 0.77781 -0.01847 63 2PX -0.14121 0.12925 -0.08831 -0.11688 0.06220 64 2PY -0.12185 0.30435 -0.08117 0.26135 -0.03328 65 2PZ 0.00017 0.00010 0.00012 -0.00009 -0.00008 66 3S 3.13392 -0.91149 -0.76265 -1.57234 0.63338 67 3PX 0.43696 0.41948 2.15563 0.51408 -1.84143 68 3PY 0.84829 -1.54082 0.54814 -0.48216 0.63345 69 3PZ -0.00145 0.00031 -0.00032 0.00007 -0.00007 70 4XX -0.12017 -0.15116 -0.10449 0.04027 0.01959 71 4YY 0.00360 -0.00668 0.06547 0.04088 0.01000 72 4ZZ -0.02206 0.06987 -0.01081 -0.02770 -0.01948 73 4XY -0.00299 -0.00213 -0.06281 0.00088 -0.05558 74 4XZ -0.00015 0.00002 -0.00004 -0.00009 -0.00012 75 4YZ -0.00015 0.00001 -0.00007 0.00005 -0.00019 76 6 H 1S -0.09191 -0.18352 0.55242 -0.04654 0.48828 77 2S -0.62365 -0.29114 0.42549 0.04738 0.68840 78 7 H 1S 0.03451 0.01118 -0.11024 0.63870 -0.55176 79 2S 0.55756 -0.07845 -0.19993 0.74234 -0.63416 80 8 H 1S 0.03451 0.01118 0.11024 -0.63869 -0.55177 81 2S 0.55755 -0.07845 0.19993 -0.74233 -0.63417 82 9 H 1S -0.09191 -0.18352 -0.55242 0.04653 0.48828 83 2S -0.62365 -0.29114 -0.42549 -0.04739 0.68840 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.34881 1.37560 1.38531 1.39395 1.53563 1 1 O 1S -0.00008 0.00000 0.00000 -0.00001 0.00000 2 2S -0.00119 0.00009 0.00001 -0.00019 0.00000 3 2PX -0.00244 0.00521 -0.54871 0.00125 0.30472 4 2PY -0.00021 0.00005 0.00000 -0.00007 0.00000 5 2PZ -0.02473 0.00000 -0.00033 -0.12616 -0.00009 6 3S 0.00348 0.00027 -0.00002 0.00017 0.00000 7 3PX 0.01321 -0.02259 2.45050 -0.00554 -0.53985 8 3PY 0.00095 0.00004 0.00000 0.00006 0.00000 9 3PZ 0.13859 0.00000 0.00051 0.37659 -0.00024 10 4XX -0.00052 -0.00009 0.00000 0.00000 0.00000 11 4YY -0.00023 0.00017 0.00000 -0.00010 0.00000 12 4ZZ -0.00025 -0.00001 0.00000 -0.00005 0.00000 13 4XY -0.00001 0.00080 -0.09521 0.00026 0.20535 14 4XZ -0.00001 0.49451 0.00451 -0.00001 -0.00002 15 4YZ -0.32580 -0.00002 0.00158 -0.15307 0.00124 16 2 C 1S -0.00011 -0.00005 0.00439 -0.00001 -0.05408 17 2S -0.00279 0.00064 -0.09065 0.00013 -0.85294 18 2PX 0.00029 -0.00122 0.12620 -0.00028 -0.16430 19 2PY 0.00046 -0.00017 0.02138 0.00012 0.14144 20 2PZ 0.09765 0.01960 -0.00057 -0.04496 -0.00028 21 3S 0.03751 -0.03501 3.98777 -0.00636 5.80530 22 3PX 0.01547 -0.01097 1.26177 -0.00219 3.80836 23 3PY 0.00540 0.00447 -0.43134 0.00202 3.23306 24 3PZ -0.03432 0.10261 0.00080 -0.17169 0.00073 25 4XX 0.00018 -0.00045 0.05376 -0.00011 -0.07472 26 4YY 0.00079 -0.00115 0.11390 -0.00025 0.03742 27 4ZZ -0.00055 0.00084 -0.08512 0.00018 0.04993 28 4XY -0.00012 0.00109 -0.10864 0.00030 0.16579 29 4XZ -0.37192 -0.18144 0.00064 -0.01037 0.00114 30 4YZ -0.18797 0.39533 0.00550 0.30493 0.00018 31 3 C 1S 0.00047 -0.00040 0.04595 -0.00006 0.07594 32 2S 0.00934 -0.00908 1.01175 -0.00153 1.05688 33 2PX 0.00005 -0.00070 0.05255 -0.00011 -0.04384 34 2PY -0.00115 0.00189 -0.20662 0.00037 0.02687 35 2PZ 0.09530 -0.06386 -0.00125 0.00613 -0.00011 36 3S -0.05543 0.04340 -5.11316 0.00762 -9.73423 37 3PX -0.02391 0.02379 -2.72103 0.00465 -3.34672 38 3PY 0.02920 -0.02613 2.98054 -0.00352 4.88108 39 3PZ 0.01105 -0.14992 -0.00046 0.07933 0.00104 40 4XX 0.00003 -0.00021 0.01772 -0.00020 -0.01771 41 4YY 0.00020 -0.00022 0.03108 0.00005 0.00026 42 4ZZ 0.00001 0.00018 -0.02615 0.00012 -0.02350 43 4XY 0.00057 -0.00074 0.08176 -0.00015 0.03990 44 4XZ -0.21036 -0.04762 0.00014 -0.47871 0.00070 45 4YZ 0.34643 -0.23299 -0.00479 -0.20187 -0.00061 46 4 C 1S -0.00047 0.00037 -0.04595 0.00007 -0.07594 47 2S -0.00923 0.00845 -1.01175 0.00170 -1.05688 48 2PX 0.00012 -0.00035 0.05255 -0.00020 -0.04384 49 2PY 0.00102 -0.00183 0.20662 -0.00032 -0.02687 50 2PZ 0.09530 0.06387 0.00001 0.00613 -0.00021 51 3S 0.05611 -0.04229 5.11316 -0.00823 9.73423 52 3PX -0.02377 0.02253 -2.72102 0.00514 -3.34668 53 3PY -0.02912 0.02452 -2.98057 0.00426 -4.88110 54 3PZ 0.01105 0.14991 0.00214 0.07933 0.00161 55 4XX 0.00002 0.00012 -0.01773 0.00025 0.01771 56 4YY 0.00001 0.00040 -0.03108 -0.00011 -0.00026 57 4ZZ -0.00021 -0.00034 0.02615 -0.00010 0.02350 58 4XY 0.00070 -0.00077 0.08176 -0.00007 0.03990 59 4XZ 0.21036 -0.04760 -0.00101 0.47872 -0.00064 60 4YZ 0.34642 0.23304 -0.00038 -0.20187 -0.00106 61 5 C 1S 0.00011 0.00006 -0.00439 0.00000 0.05408 62 2S 0.00292 -0.00062 0.09065 -0.00036 0.85294 63 2PX 0.00068 -0.00118 0.12620 -0.00016 -0.16430 64 2PY -0.00049 0.00012 -0.02138 -0.00010 -0.14145 65 2PZ 0.09766 -0.01959 -0.00078 -0.04496 -0.00033 66 3S -0.03988 0.03389 -3.98777 0.00693 -5.80530 67 3PX 0.01648 -0.00931 1.26178 -0.00301 3.80838 68 3PY -0.00504 -0.00536 0.43134 -0.00143 -3.23304 69 3PZ -0.03431 -0.10261 -0.00040 -0.17169 0.00139 70 4XX -0.00024 0.00064 -0.05376 0.00004 0.07472 71 4YY -0.00090 0.00093 -0.11390 0.00034 -0.03742 72 4ZZ 0.00069 -0.00081 0.08512 -0.00024 -0.04994 73 4XY -0.00028 0.00119 -0.10864 0.00022 0.16579 74 4XZ 0.37192 -0.18138 -0.00389 0.01038 -0.00120 75 4YZ -0.18795 -0.39536 -0.00181 0.30494 0.00076 76 6 H 1S -0.00045 0.00239 -0.26763 0.00057 0.53141 77 2S 0.00203 0.00107 -0.10333 0.00036 1.33171 78 7 H 1S -0.00388 0.00387 -0.42634 0.00043 -0.44806 79 2S -0.00810 0.00868 -0.97563 0.00129 -1.29484 80 8 H 1S 0.00353 -0.00344 0.42634 -0.00064 0.44805 81 2S 0.00794 -0.00796 0.97564 -0.00159 1.29483 82 9 H 1S 0.00028 -0.00284 0.26763 -0.00035 -0.53141 83 2S -0.00184 -0.00170 0.10333 0.00000 -1.33172 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.55400 1.56615 1.57395 1.68071 1.84157 1 1 O 1S -0.00007 0.00003 -0.10207 -0.06916 0.00828 2 2S -0.00067 0.00037 -1.26706 -1.16236 -0.42100 3 2PX 0.00011 -0.00027 0.00000 0.00000 0.00000 4 2PY -0.00018 0.00005 -0.29927 -0.00291 -0.23319 5 2PZ 0.00000 -0.04817 -0.00002 -0.00006 -0.00006 6 3S 0.00266 -0.00101 4.39760 3.83994 0.60407 7 3PX -0.00032 0.00089 0.00000 0.00000 0.00000 8 3PY 0.00110 -0.00028 1.68689 0.77572 0.28141 9 3PZ 0.00000 -0.14621 0.00010 0.00023 0.00002 10 4XX -0.00039 0.00005 -0.58253 -0.16036 0.15452 11 4YY 0.00008 0.00006 -0.21090 -0.82493 -0.12343 12 4ZZ -0.00025 0.00016 -0.19246 0.22647 -0.25672 13 4XY 0.00019 -0.00016 0.00000 0.00000 0.00000 14 4XZ -0.25643 0.00000 0.00014 0.00001 -0.00007 15 4YZ 0.00000 0.55709 0.00030 -0.00003 -0.00003 16 2 C 1S -0.00002 0.00002 0.00541 0.01642 -0.01263 17 2S -0.00026 0.00041 0.14366 0.16696 -0.23293 18 2PX -0.00027 0.00019 -0.27392 0.02221 -0.10500 19 2PY 0.00007 -0.00006 0.13358 0.08863 0.00578 20 2PZ -0.16624 -0.06602 0.00005 -0.00006 -0.00002 21 3S -0.00006 -0.00071 -2.24749 -1.80166 -0.25638 22 3PX -0.00006 -0.00133 -1.82430 -1.11877 -0.20839 23 3PY 0.00035 -0.00155 -0.89654 0.18888 -0.11878 24 3PZ 0.08179 0.10447 0.00002 0.00013 0.00004 25 4XX 0.00012 0.00007 0.19264 -0.27160 0.10093 26 4YY -0.00014 0.00006 -0.11237 0.11812 0.21800 27 4ZZ 0.00002 -0.00012 -0.09014 0.10814 -0.40646 28 4XY 0.00018 -0.00013 0.17370 -0.06854 -0.18954 29 4XZ 0.48555 0.25994 -0.00001 0.00021 0.00007 30 4YZ 0.19479 -0.16662 -0.00010 0.00006 0.00000 31 3 C 1S 0.00000 -0.00001 -0.01983 -0.00311 -0.01150 32 2S 0.00008 -0.00006 -0.12569 -0.26713 -0.46294 33 2PX -0.00014 -0.00003 -0.18699 -0.02244 -0.21501 34 2PY 0.00001 -0.00012 -0.06073 0.01169 0.10508 35 2PZ -0.09852 0.12140 0.00000 -0.00005 0.00006 36 3S -0.00129 0.00179 1.54604 0.45220 0.37530 37 3PX -0.00037 0.00038 0.33017 0.57158 0.43999 38 3PY 0.00022 -0.00077 -0.84083 -0.81134 -0.48768 39 3PZ 0.06839 -0.08062 -0.00002 -0.00001 -0.00004 40 4XX -0.00007 -0.00012 -0.01600 -0.12769 0.30970 41 4YY 0.00018 -0.00003 0.15088 -0.00580 -0.01241 42 4ZZ -0.00008 0.00014 -0.08151 0.14915 -0.38791 43 4XY -0.00016 0.00008 -0.25762 0.13977 0.16146 44 4XZ 0.05618 -0.32431 0.00006 0.00017 0.00006 45 4YZ -0.33436 0.25976 0.00014 -0.00017 -0.00002 46 4 C 1S -0.00004 0.00000 -0.01983 -0.00311 -0.01150 47 2S -0.00030 -0.00010 -0.12569 -0.26713 -0.46294 48 2PX 0.00014 0.00002 0.18699 0.02244 0.21501 49 2PY -0.00013 0.00009 -0.06073 0.01169 0.10508 50 2PZ 0.09852 0.12140 -0.00005 0.00001 -0.00010 51 3S 0.00402 -0.00165 1.54599 0.45221 0.37530 52 3PX -0.00083 0.00009 -0.33015 -0.57158 -0.43999 53 3PY -0.00180 0.00038 -0.84081 -0.81135 -0.48768 54 3PZ -0.06839 -0.08062 0.00014 0.00005 0.00010 55 4XX -0.00006 0.00015 -0.01600 -0.12769 0.30971 56 4YY 0.00030 -0.00005 0.15088 -0.00580 -0.01242 57 4ZZ -0.00018 -0.00011 -0.08151 0.14915 -0.38791 58 4XY 0.00015 -0.00005 0.25762 -0.13977 -0.16146 59 4XZ 0.05617 0.32431 -0.00011 0.00006 -0.00003 60 4YZ 0.33435 0.25976 -0.00056 0.00007 -0.00005 61 5 C 1S 0.00003 -0.00002 0.00541 0.01642 -0.01263 62 2S 0.00054 -0.00036 0.14366 0.16696 -0.23293 63 2PX 0.00012 0.00005 0.27392 -0.02221 0.10500 64 2PY 0.00004 0.00001 0.13358 0.08863 0.00578 65 2PZ 0.16624 -0.06602 -0.00015 0.00001 0.00009 66 3S -0.00339 0.00103 -2.24746 -1.80167 -0.25638 67 3PX 0.00273 -0.00134 1.82428 1.11878 0.20838 68 3PY -0.00212 0.00115 -0.89651 0.18888 -0.11877 69 3PZ -0.08179 0.10447 0.00069 0.00028 0.00003 70 4XX 0.00014 0.00006 0.19264 -0.27160 0.10092 71 4YY -0.00027 -0.00007 -0.11237 0.11812 0.21800 72 4ZZ 0.00012 0.00002 -0.09014 0.10814 -0.40646 73 4XY -0.00006 0.00011 -0.17370 0.06854 0.18954 74 4XZ 0.48555 -0.25993 -0.00056 -0.00012 0.00012 75 4YZ -0.19479 -0.16663 0.00014 -0.00012 -0.00005 76 6 H 1S -0.00018 -0.00039 -0.50641 0.24543 0.00282 77 2S 0.00013 -0.00073 -0.48434 -0.22103 -0.09854 78 7 H 1S -0.00015 0.00011 -0.24517 0.33123 0.11886 79 2S 0.00006 0.00015 0.26364 0.30156 0.21595 80 8 H 1S -0.00015 0.00018 -0.24517 0.33123 0.11886 81 2S 0.00040 0.00002 0.26363 0.30156 0.21595 82 9 H 1S -0.00072 0.00040 -0.50641 0.24543 0.00282 83 2S -0.00092 0.00057 -0.48433 -0.22103 -0.09854 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.93140 2.01363 2.05467 2.08621 2.19761 1 1 O 1S -0.01316 0.00000 0.01621 0.00000 0.00019 2 2S 0.22601 0.00000 0.01168 0.00000 -0.00146 3 2PX 0.00000 -0.21264 0.00000 -0.47323 -0.00008 4 2PY 0.18399 0.00000 0.00905 0.00000 -0.00161 5 2PZ 0.00000 -0.00001 -0.00003 -0.00002 0.00000 6 3S -0.60232 0.00000 -0.42569 0.00000 -0.00313 7 3PX 0.00000 -0.13340 0.00001 0.55723 -0.00033 8 3PY -0.38761 0.00000 -0.30424 0.00001 0.00044 9 3PZ -0.00001 -0.00009 0.00004 0.00002 0.00000 10 4XX 0.46837 0.00000 0.40276 -0.00001 0.00014 11 4YY -0.30431 0.00000 -0.38596 0.00001 0.00094 12 4ZZ -0.14312 0.00000 -0.03503 0.00000 -0.00118 13 4XY 0.00000 0.05000 0.00000 0.27675 -0.00016 14 4XZ 0.00026 0.00017 0.00025 -0.00002 0.63378 15 4YZ 0.00009 -0.00009 0.00006 -0.00010 0.00000 16 2 C 1S -0.01282 0.01223 -0.00212 0.01452 -0.00008 17 2S -0.22341 0.20699 0.23204 0.39387 -0.00079 18 2PX -0.15883 -0.10189 0.11863 0.18892 -0.00003 19 2PY 0.00622 0.05116 0.37407 -0.15112 0.00038 20 2PZ 0.00004 0.00002 0.00008 0.00002 0.08645 21 3S 0.75349 -0.24888 0.34543 -1.34845 0.00518 22 3PX 0.69700 -0.35696 0.37364 -0.93691 0.00197 23 3PY 0.56919 -0.18196 0.13966 -0.56515 0.00102 24 3PZ 0.00005 0.00004 0.00006 -0.00018 0.12320 25 4XX -0.07425 0.35113 0.04161 -0.45178 0.00106 26 4YY 0.22843 -0.42383 -0.04088 0.29946 0.00014 27 4ZZ -0.26128 0.10555 0.08137 0.13843 -0.00124 28 4XY 0.17943 0.39088 -0.26022 0.34941 -0.00144 29 4XZ 0.00005 0.00017 0.00006 -0.00013 0.30107 30 4YZ 0.00003 -0.00034 0.00021 0.00006 -0.07821 31 3 C 1S -0.00562 0.01177 0.01497 -0.00709 0.00022 32 2S 0.09188 0.11081 -0.00187 -0.44775 0.00301 33 2PX 0.21801 -0.28071 -0.03999 -0.06102 0.00159 34 2PY 0.28203 -0.12404 0.13328 0.23555 -0.00080 35 2PZ 0.00001 0.00005 0.00000 0.00004 0.03524 36 3S -0.51263 -0.21630 -0.34681 1.94593 -0.00486 37 3PX -0.42521 -0.29128 -0.01921 0.42311 -0.00178 38 3PY 0.35472 0.37660 0.45871 -1.14074 0.00389 39 3PZ 0.00003 0.00013 0.00006 -0.00016 0.10582 40 4XX -0.34029 -0.11565 0.20758 -0.18579 -0.00129 41 4YY 0.39614 0.07029 -0.25552 0.22387 -0.00112 42 4ZZ -0.10139 0.07954 0.07203 -0.12553 0.00304 43 4XY -0.20429 -0.35643 -0.52234 0.01254 0.00084 44 4XZ 0.00010 0.00028 0.00022 0.00006 0.61643 45 4YZ 0.00016 -0.00008 0.00015 0.00010 0.17570 46 4 C 1S -0.00562 -0.01177 0.01497 0.00709 0.00020 47 2S 0.09188 -0.11081 -0.00186 0.44776 0.00270 48 2PX -0.21801 -0.28071 0.03999 -0.06101 -0.00132 49 2PY 0.28203 0.12404 0.13328 -0.23555 -0.00039 50 2PZ -0.00003 -0.00001 -0.00003 0.00007 -0.03524 51 3S -0.51264 0.21629 -0.34684 -1.94593 -0.00815 52 3PX 0.42521 -0.29128 0.01922 0.42310 0.00230 53 3PY 0.35472 -0.37659 0.45874 1.14074 0.00535 54 3PZ -0.00015 0.00009 -0.00020 -0.00035 -0.10582 55 4XX -0.34029 0.11565 0.20757 0.18579 -0.00144 56 4YY 0.39614 -0.07030 -0.25552 -0.22387 -0.00069 57 4ZZ -0.10139 -0.07954 0.07204 0.12553 0.00254 58 4XY 0.20428 -0.35643 0.52235 0.01253 -0.00029 59 4XZ 0.00010 0.00012 0.00007 0.00000 0.61643 60 4YZ 0.00011 -0.00024 0.00028 0.00009 -0.17569 61 5 C 1S -0.01282 -0.01223 -0.00212 -0.01452 -0.00022 62 2S -0.22341 -0.20699 0.23204 -0.39387 -0.00212 63 2PX 0.15883 -0.10190 -0.11862 0.18892 0.00054 64 2PY 0.00623 -0.05115 0.37407 0.15111 0.00018 65 2PZ 0.00003 -0.00002 -0.00009 0.00005 -0.08645 66 3S 0.75349 0.24889 0.34545 1.34844 0.00995 67 3PX -0.69700 -0.35696 -0.37365 -0.93691 -0.00537 68 3PY 0.56918 0.18196 0.13967 0.56514 0.00292 69 3PZ -0.00019 -0.00015 -0.00014 -0.00024 -0.12320 70 4XX -0.07424 -0.35114 0.04162 0.45178 0.00179 71 4YY 0.22843 0.42383 -0.04088 -0.29946 0.00030 72 4ZZ -0.26128 -0.10554 0.08137 -0.13843 -0.00231 73 4XY -0.17943 0.39088 0.26022 0.34942 0.00096 74 4XZ 0.00010 0.00017 0.00021 0.00008 0.30107 75 4YZ -0.00005 -0.00021 0.00010 0.00003 0.07822 76 6 H 1S 0.00880 -0.41024 0.23750 -0.07364 0.00008 77 2S 0.29909 -0.00648 0.07859 -0.31110 0.00018 78 7 H 1S -0.31588 -0.32017 -0.31440 -0.02536 0.00124 79 2S -0.08957 -0.08476 -0.03261 0.25280 -0.00175 80 8 H 1S -0.31588 0.32017 -0.31440 0.02537 0.00067 81 2S -0.08957 0.08476 -0.03261 -0.25280 -0.00179 82 9 H 1S 0.00880 0.41025 0.23749 0.07364 -0.00038 83 2S 0.29909 0.00649 0.07860 0.31110 0.00158 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.21963 2.26002 2.26050 2.32023 2.39886 1 1 O 1S 0.03520 0.00001 -0.00005 -0.00002 0.00000 2 2S -0.33470 0.00003 -0.00021 0.00002 0.00005 3 2PX 0.00000 -0.11507 -0.01928 -0.00003 -0.00005 4 2PY -0.30736 -0.00002 0.00014 0.00008 0.00002 5 2PZ -0.00008 0.00010 -0.00091 0.00000 -0.12619 6 3S -0.45185 -0.00029 0.00176 0.00053 -0.00011 7 3PX 0.00000 -0.28714 -0.04823 -0.00026 -0.00001 8 3PY 0.11381 -0.00008 0.00048 0.00013 -0.00014 9 3PZ 0.00018 -0.01829 0.11012 0.00000 0.62009 10 4XX 0.12240 0.00003 -0.00019 -0.00009 -0.00015 11 4YY 0.11027 0.00001 -0.00004 -0.00003 -0.00021 12 4ZZ -0.27020 -0.00002 0.00009 0.00003 0.00037 13 4XY 0.00000 -0.01323 -0.00219 -0.00005 0.00000 14 4XZ -0.00327 -0.00042 -0.00007 -0.29458 0.00000 15 4YZ 0.00025 -0.01989 0.11997 0.00000 0.83094 16 2 C 1S -0.02751 0.06242 0.01046 0.00004 0.00001 17 2S -0.27542 0.59264 0.09910 0.00038 0.00006 18 2PX -0.07139 0.20080 0.03338 0.00009 0.00001 19 2PY 0.08939 0.21985 0.03648 0.00013 -0.00016 20 2PZ -0.00040 -0.00899 0.05369 -0.06147 -0.09715 21 3S 1.36797 -1.10909 -0.18836 -0.00085 -0.00113 22 3PX 0.68044 -1.05155 -0.17730 -0.00074 -0.00053 23 3PY 0.37108 -0.42285 -0.07154 -0.00026 -0.00043 24 3PZ -0.00073 -0.01978 0.11831 -0.28059 -0.30235 25 4XX 0.30370 -0.32854 -0.05481 -0.00019 0.00003 26 4YY 0.02800 -0.20310 -0.03440 -0.00020 -0.00008 27 4ZZ -0.35607 0.66498 0.11142 0.00043 0.00006 28 4XY -0.23470 -0.08335 -0.01344 0.00007 0.00008 29 4XZ -0.00184 -0.00571 0.03341 -0.40005 -0.62903 30 4YZ 0.00082 -0.10836 0.65012 -0.27135 0.11165 31 3 C 1S 0.04099 0.03942 0.00652 0.00001 -0.00004 32 2S 0.53443 0.42719 0.07061 0.00030 -0.00035 33 2PX 0.26799 0.01420 0.00207 -0.00003 -0.00001 34 2PY -0.11072 -0.23765 -0.03975 -0.00021 0.00002 35 2PZ -0.00028 0.01276 -0.07691 0.06048 0.00374 36 3S -1.21074 -0.64264 -0.10340 -0.00028 0.00200 37 3PX -0.38650 -0.62535 -0.10294 -0.00039 0.00083 38 3PY 0.86470 0.47915 0.07780 0.00023 -0.00105 39 3PZ -0.00037 0.02442 -0.14765 0.41017 0.10979 40 4XX -0.29886 -0.03459 -0.00547 0.00009 0.00029 41 4YY -0.16034 -0.28541 -0.04753 0.00004 0.00012 42 4ZZ 0.56338 0.40752 0.06762 -0.00010 -0.00037 43 4XY 0.08735 0.04865 0.00825 -0.00009 0.00007 44 4XZ -0.00281 -0.02820 0.16452 0.44256 0.02768 45 4YZ -0.00078 -0.08944 0.53637 -0.53183 -0.18559 46 4 C 1S 0.04099 -0.03941 -0.00658 -0.00003 0.00001 47 2S 0.53443 -0.42707 -0.07131 -0.00015 -0.00001 48 2PX -0.26799 0.01412 0.00255 0.00000 0.00020 49 2PY -0.11073 0.23768 0.03960 -0.00002 -0.00002 50 2PZ 0.00017 0.01283 -0.07690 -0.06048 0.00374 51 3S -1.21072 0.64225 0.10575 0.00130 -0.00144 52 3PX 0.38649 -0.62523 -0.10366 -0.00043 0.00055 53 3PY 0.86469 -0.47886 -0.07955 -0.00069 0.00042 54 3PZ 0.00015 0.02504 -0.14755 -0.41017 0.10979 55 4XX -0.29886 0.03452 0.00589 0.00021 -0.00016 56 4YY -0.16034 0.28534 0.04791 0.00044 0.00011 57 4ZZ 0.56339 -0.40738 -0.06849 -0.00067 0.00004 58 4XY -0.08735 0.04871 0.00788 0.00007 -0.00009 59 4XZ -0.00308 0.02665 -0.16479 0.44256 -0.02768 60 4YZ 0.00148 -0.08968 0.53632 0.53184 -0.18559 61 5 C 1S -0.02751 -0.06243 -0.01040 -0.00001 0.00000 62 2S -0.27541 -0.59267 -0.09892 0.00001 -0.00020 63 2PX 0.07139 0.20078 0.03353 -0.00003 0.00009 64 2PY 0.08940 -0.21982 -0.03664 -0.00017 -0.00007 65 2PZ 0.00046 -0.00886 0.05371 0.06147 -0.09715 66 3S 1.36794 1.10963 0.18509 -0.00039 0.00056 67 3PX -0.68042 -1.05188 -0.17536 0.00010 -0.00040 68 3PY 0.37106 0.42298 0.07071 -0.00026 0.00029 69 3PZ 0.00051 -0.01998 0.11827 0.28059 -0.30235 70 4XX 0.30369 0.32860 0.05443 0.00022 -0.00026 71 4YY 0.02801 0.20313 0.03422 0.00008 -0.00009 72 4ZZ -0.35606 -0.66508 -0.11085 -0.00036 0.00034 73 4XY 0.23470 -0.08323 -0.01416 -0.00009 0.00002 74 4XZ -0.00138 0.00574 -0.03341 -0.40006 0.62903 75 4YZ 0.00011 -0.10868 0.65006 0.27135 0.11165 76 6 H 1S -0.02723 0.18821 0.03113 0.00007 -0.00008 77 2S 0.16971 -0.46479 -0.07797 -0.00029 -0.00012 78 7 H 1S 0.16734 0.10998 0.01841 -0.00004 0.00001 79 2S -0.32809 -0.32566 -0.05365 -0.00018 0.00038 80 8 H 1S 0.16734 -0.10999 -0.01835 -0.00013 0.00000 81 2S -0.32809 0.32558 0.05417 0.00023 -0.00010 82 9 H 1S -0.02723 -0.18818 -0.03131 -0.00013 0.00010 83 2S 0.16970 0.46486 0.07751 -0.00002 0.00013 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.57393 2.62508 2.62904 2.70322 2.78271 1 1 O 1S -0.00003 -0.09106 0.00000 0.00512 0.00000 2 2S -0.00050 -1.19555 -0.00004 0.43406 0.00000 3 2PX -0.00008 0.00000 -0.03987 0.00000 -0.08298 4 2PY -0.00003 0.01159 0.00000 0.13503 0.00000 5 2PZ 0.00000 0.00001 0.00006 0.00001 0.00000 6 3S 0.00161 4.05327 0.00014 -1.08063 0.00000 7 3PX -0.00022 0.00000 -0.22801 0.00000 1.20935 8 3PY 0.00060 1.59204 0.00005 -0.52962 0.00000 9 3PZ 0.00000 0.00037 -0.00022 0.00002 0.00000 10 4XX 0.00015 0.40525 0.00001 -0.11552 0.00000 11 4YY -0.00005 0.36330 0.00001 -0.01715 0.00000 12 4ZZ -0.00018 -1.02142 -0.00003 0.25363 0.00000 13 4XY -0.00005 0.00000 0.13902 0.00000 0.77453 14 4XZ 0.65110 0.00000 -0.00024 -0.00009 0.00020 15 4YZ 0.00000 0.00040 -0.00024 0.00003 0.00000 16 2 C 1S 0.00004 0.04254 0.05544 -0.06279 -0.05121 17 2S 0.00006 -0.48133 0.24926 0.28296 0.29339 18 2PX -0.00014 -0.48774 0.04592 0.21405 0.39563 19 2PY -0.00003 0.46476 -0.27640 0.29661 0.14605 20 2PZ 0.00292 0.00003 0.00001 0.00001 0.00001 21 3S -0.00283 -1.24410 -3.37414 1.79440 2.45289 22 3PX -0.00158 -0.84454 -1.69894 0.52421 0.86200 23 3PY -0.00086 0.19001 -1.29435 0.88166 0.51998 24 3PZ -0.00505 -0.00001 -0.00022 -0.00002 0.00016 25 4XX 0.00003 -0.48496 0.00018 -0.12252 0.14417 26 4YY -0.00017 0.24523 -0.34237 0.54368 0.38346 27 4ZZ 0.00017 0.45022 0.40754 -0.52279 -0.41525 28 4XY 0.00016 0.39559 -0.20056 0.50164 0.08342 29 4XZ 0.20266 -0.00003 -0.00013 -0.00009 0.00012 30 4YZ -0.59400 0.00003 -0.00006 0.00013 0.00008 31 3 C 1S -0.00004 0.01170 -0.11972 0.04591 0.01734 32 2S -0.00039 -0.07424 -0.31065 -0.11008 0.14848 33 2PX -0.00004 0.01211 0.28834 0.09194 0.33396 34 2PY -0.00013 0.05373 -0.19152 0.43703 0.26423 35 2PZ 0.03086 0.00001 -0.00010 0.00007 -0.00003 36 3S 0.00368 0.22579 6.01414 -1.52291 -1.70202 37 3PX 0.00140 0.15730 2.21920 0.15529 -0.01797 38 3PY -0.00184 -0.10032 -2.34284 0.85804 1.44265 39 3PZ 0.03304 0.00011 -0.00070 0.00016 0.00014 40 4XX 0.00019 0.07103 0.68585 0.25296 0.66085 41 4YY 0.00012 -0.17652 0.15047 -0.69227 -0.78707 42 4ZZ -0.00021 0.10054 -0.82464 0.34839 0.13728 43 4XY 0.00018 -0.04783 -0.03889 -0.15357 -0.12260 44 4XZ -0.38551 0.00015 -0.00035 -0.00002 -0.00013 45 4YZ -0.37131 -0.00006 0.00027 -0.00020 -0.00015 46 4 C 1S 0.00005 0.01169 0.11972 0.04591 -0.01734 47 2S 0.00027 -0.07426 0.31064 -0.11008 -0.14848 48 2PX 0.00019 -0.01212 0.28834 -0.09194 0.33396 49 2PY -0.00008 0.05372 0.19152 0.43702 -0.26423 50 2PZ -0.03086 0.00000 -0.00015 -0.00016 0.00002 51 3S -0.00302 0.22620 -6.01413 -1.52290 1.70202 52 3PX 0.00111 -0.15745 2.21917 -0.15530 -0.01796 53 3PY 0.00139 -0.10048 2.34285 0.85803 -1.44264 54 3PZ -0.03304 -0.00007 -0.00098 -0.00029 0.00022 55 4XX -0.00016 0.07107 -0.68585 0.25296 -0.66085 56 4YY -0.00005 -0.17650 -0.15049 -0.69227 0.78707 57 4ZZ 0.00021 0.10049 0.82464 0.34839 -0.13728 58 4XY -0.00001 0.04784 -0.03889 0.15358 -0.12261 59 4XZ -0.38551 0.00013 0.00049 -0.00005 0.00018 60 4YZ 0.37130 -0.00009 0.00033 0.00044 -0.00026 61 5 C 1S 0.00000 0.04255 -0.05543 -0.06279 0.05121 62 2S -0.00029 -0.48131 -0.24929 0.28296 -0.29339 63 2PX 0.00021 0.48774 0.04596 -0.21405 0.39563 64 2PY 0.00038 0.46474 0.27643 0.29661 -0.14605 65 2PZ -0.00292 0.00010 -0.00001 -0.00015 0.00021 66 3S 0.00130 -1.24433 3.37405 1.79440 -2.45288 67 3PX -0.00058 0.84465 -1.69890 -0.52421 0.86200 68 3PY 0.00060 0.18993 1.29436 0.88165 -0.51998 69 3PZ 0.00505 0.00025 -0.00055 -0.00031 0.00055 70 4XX -0.00006 -0.48496 -0.00021 -0.12251 -0.14416 71 4YY 0.00014 0.24520 0.34238 0.54367 -0.38346 72 4ZZ 0.00003 0.45025 -0.40751 -0.52279 0.41525 73 4XY -0.00027 -0.39558 -0.20059 -0.50165 0.08342 74 4XZ 0.20266 -0.00030 0.00003 0.00022 -0.00039 75 4YZ 0.59400 -0.00034 -0.00049 -0.00023 0.00018 76 6 H 1S -0.00012 0.08968 0.04301 -0.21287 -0.14713 77 2S -0.00040 -0.13891 -0.51854 0.24993 0.22740 78 7 H 1S 0.00013 0.04411 -0.13481 0.11565 0.02182 79 2S 0.00054 -0.01464 0.76004 -0.17058 -0.29632 80 8 H 1S -0.00001 0.04410 0.13482 0.11565 -0.02182 81 2S -0.00044 -0.01459 -0.76004 -0.17058 0.29632 82 9 H 1S -0.00001 0.08968 -0.04301 -0.21288 0.14713 83 2S 0.00021 -0.13895 0.51853 0.24993 -0.22740 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.93208 2.94826 3.10094 3.93780 4.14802 1 1 O 1S 0.05150 0.00000 0.00000 -0.50885 0.00000 2 2S 0.02124 0.00000 0.00000 -0.43448 -0.00001 3 2PX 0.00000 -0.03167 0.08185 0.00000 0.07414 4 2PY -0.08924 0.00000 0.00000 -0.23469 0.00000 5 2PZ -0.00003 -0.00003 -0.00002 -0.00006 -0.00001 6 3S -0.64584 0.00001 0.00000 5.99668 0.00005 7 3PX 0.00002 0.83654 1.80837 0.00000 0.49933 8 3PY 0.14055 0.00000 0.00001 1.03730 0.00001 9 3PZ -0.00004 0.00011 0.00032 0.00022 0.00009 10 4XX -0.76037 0.00001 -0.00001 -1.70724 -0.00001 11 4YY 0.78408 -0.00001 0.00001 -1.56800 -0.00001 12 4ZZ 0.26522 0.00000 0.00000 -1.79500 -0.00001 13 4XY 0.00001 0.69000 1.01070 0.00000 0.30340 14 4XZ -0.00010 -0.00003 0.00035 0.00001 0.00010 15 4YZ 0.00007 0.00007 0.00019 0.00005 0.00004 16 2 C 1S -0.01306 -0.00183 -0.01387 0.02162 0.29979 17 2S 0.09579 0.12595 0.26072 -0.26740 -1.78595 18 2PX 0.06428 0.22823 0.31969 -0.02484 0.12429 19 2PY -0.05225 -0.47713 -0.33194 -0.09417 -0.06483 20 2PZ -0.00004 -0.00010 -0.00005 -0.00002 -0.00001 21 3S 0.16511 0.03723 1.29575 -1.35436 -0.75793 22 3PX -0.09097 0.29446 0.96956 -0.89439 -0.04996 23 3PY -0.20317 -0.51713 -0.53264 0.22943 -0.33194 24 3PZ 0.00000 -0.00012 -0.00013 0.00003 -0.00007 25 4XX -0.50885 0.48843 0.10780 0.10526 1.19749 26 4YY 0.58548 -0.51137 0.04561 0.15201 1.18178 27 4ZZ -0.10012 -0.04338 -0.13414 0.17861 1.11751 28 4XY -0.49880 -0.07221 -0.78618 -0.19031 -0.07991 29 4XZ -0.00004 -0.00007 -0.00011 -0.00001 -0.00002 30 4YZ 0.00007 -0.00007 0.00005 -0.00001 0.00001 31 3 C 1S -0.00559 0.01189 0.02307 0.15098 0.17131 32 2S -0.04569 0.09939 0.19022 -0.94252 -1.04687 33 2PX 0.13289 -0.17107 -0.16684 -0.06745 0.12922 34 2PY 0.13328 -0.19199 -0.16600 -0.07471 0.09643 35 2PZ -0.00002 -0.00002 0.00003 -0.00003 -0.00001 36 3S 0.12558 -0.29383 -1.60572 -0.13121 -0.60658 37 3PX 0.00800 -0.64644 -1.29362 0.26833 -0.41615 38 3PY -0.06511 -0.27458 0.42201 -0.26384 -0.01612 39 3PZ -0.00004 0.00015 0.00037 0.00009 0.00007 40 4XX -0.13138 -0.19620 -0.48581 0.48269 0.74451 41 4YY 0.09099 0.23000 0.39572 0.60316 0.52703 42 4ZZ -0.02297 0.05634 0.06617 0.61448 0.66141 43 4XY -0.32561 0.79087 -0.42707 0.01354 -0.04294 44 4XZ -0.00021 0.00013 0.00019 0.00002 -0.00004 45 4YZ -0.00007 -0.00010 0.00006 -0.00003 -0.00001 46 4 C 1S -0.00559 -0.01189 -0.02307 0.15098 -0.17132 47 2S -0.04570 -0.09939 -0.19022 -0.94252 1.04692 48 2PX -0.13289 -0.17107 -0.16684 0.06745 0.12922 49 2PY 0.13328 0.19199 0.16600 -0.07471 -0.09643 50 2PZ -0.00007 -0.00005 0.00001 0.00002 0.00001 51 3S 0.12559 0.29382 1.60573 -0.13121 0.60661 52 3PX -0.00802 -0.64644 -1.29362 -0.26833 -0.41616 53 3PY -0.06511 0.27458 -0.42202 -0.26384 0.01611 54 3PZ 0.00003 0.00001 0.00019 -0.00009 0.00001 55 4XX -0.13138 0.19620 0.48582 0.48269 -0.74453 56 4YY 0.09099 -0.22999 -0.39573 0.60316 -0.52707 57 4ZZ -0.02297 -0.05634 -0.06618 0.61448 -0.66144 58 4XY 0.32562 0.79087 -0.42707 -0.01354 -0.04294 59 4XZ -0.00034 -0.00016 -0.00010 -0.00005 0.00005 60 4YZ 0.00022 -0.00002 0.00016 0.00001 -0.00004 61 5 C 1S -0.01306 0.00183 0.01387 0.02162 -0.29980 62 2S 0.09578 -0.12595 -0.26072 -0.26740 1.78598 63 2PX -0.06427 0.22822 0.31969 0.02485 0.12429 64 2PY -0.05224 0.47713 0.33194 -0.09417 0.06484 65 2PZ -0.00004 -0.00001 0.00011 0.00001 0.00004 66 3S 0.16510 -0.03723 -1.29575 -1.35436 0.75790 67 3PX 0.09099 0.29446 0.96955 0.89438 -0.04993 68 3PY -0.20316 0.51714 0.53265 0.22944 0.33194 69 3PZ 0.00004 0.00000 0.00022 0.00034 -0.00001 70 4XX -0.50887 -0.48842 -0.10779 0.10526 -1.19751 71 4YY 0.58550 0.51136 -0.04562 0.15201 -1.18180 72 4ZZ -0.10012 0.04339 0.13414 0.17861 -1.11752 73 4XY 0.49878 -0.07223 -0.78618 0.19031 -0.07991 74 4XZ -0.00008 -0.00024 -0.00007 -0.00005 -0.00006 75 4YZ 0.00027 -0.00038 -0.00008 0.00013 -0.00003 76 6 H 1S 0.24781 -0.14699 0.20451 0.06732 -0.16003 77 2S -0.23303 0.05521 0.01955 -0.15802 0.13948 78 7 H 1S -0.14589 0.31188 -0.26933 -0.01248 -0.09195 79 2S 0.07367 -0.16393 -0.18616 0.22345 0.05157 80 8 H 1S -0.14590 -0.31187 0.26933 -0.01248 0.09195 81 2S 0.07367 0.16392 0.18616 0.22345 -0.05157 82 9 H 1S 0.24782 0.14698 -0.20451 0.06732 0.16003 83 2S -0.23303 -0.05520 -0.01955 -0.15802 -0.13949 81 82 83 (A)--V (A)--V (A)--V EIGENVALUES -- 4.14939 4.28764 4.46256 1 1 O 1S -0.27993 0.04052 0.00000 2 2S -0.41552 -0.15719 0.00000 3 2PX 0.00000 0.00000 0.03629 4 2PY -0.09253 0.09831 0.00000 5 2PZ -0.00003 0.00002 0.00001 6 3S 3.87766 -0.16672 0.00000 7 3PX -0.00001 0.00000 0.17621 8 3PY 0.92397 0.33446 0.00000 9 3PZ 0.00024 0.00009 0.00003 10 4XX -0.74125 0.47210 0.00000 11 4YY -0.76544 0.36703 0.00000 12 4ZZ -1.04028 -0.01051 0.00000 13 4XY 0.00000 0.00000 0.16647 14 4XZ 0.00005 0.00006 0.00008 15 4YZ 0.00011 0.00009 0.00000 16 2 C 1S -0.14307 -0.29205 0.17584 17 2S 1.00910 1.85388 -0.93047 18 2PX -0.06906 -0.19686 0.14209 19 2PY 0.15314 -0.07512 0.14261 20 2PZ 0.00000 0.00000 0.00004 21 3S -1.07978 1.05563 -1.70855 22 3PX -0.92391 -0.17898 -0.44317 23 3PY -0.13946 0.01473 -0.59487 24 3PZ 0.00005 -0.00002 -0.00014 25 4XX -0.67531 -1.30502 0.73150 26 4YY -0.47455 -1.42655 0.89675 27 4ZZ -0.49378 -1.06982 0.61676 28 4XY -0.00910 0.01488 0.05212 29 4XZ 0.00002 0.00000 -0.00004 30 4YZ 0.00002 -0.00005 0.00003 31 3 C 1S -0.26715 0.15072 -0.30426 32 2S 1.68002 -0.86470 1.72299 33 2PX -0.00717 -0.09522 -0.13090 34 2PY -0.04696 -0.23545 0.19586 35 2PZ -0.00002 -0.00002 0.00007 36 3S 1.09222 -0.67732 2.94778 37 3PX 0.22048 0.08791 0.43040 38 3PY -0.42636 0.08132 -0.71814 39 3PZ -0.00005 0.00001 -0.00018 40 4XX -0.95340 0.52294 -1.42413 41 4YY -1.02600 0.82697 -1.34488 42 4ZZ -1.01587 0.55305 -1.10521 43 4XY 0.02652 0.08752 -0.02983 44 4XZ -0.00004 0.00002 0.00006 45 4YZ -0.00002 0.00005 -0.00001 46 4 C 1S -0.26715 0.15072 0.30426 47 2S 1.67999 -0.86470 -1.72299 48 2PX 0.00717 0.09523 -0.13089 49 2PY -0.04696 -0.23545 -0.19586 50 2PZ 0.00001 0.00007 0.00011 51 3S 1.09219 -0.67732 -2.94778 52 3PX -0.22046 -0.08791 0.43039 53 3PY -0.42636 0.08132 0.71814 54 3PZ 0.00012 0.00000 -0.00032 55 4XX -0.95338 0.52294 1.42413 56 4YY -1.02599 0.82697 1.34487 57 4ZZ -1.01585 0.55305 1.10521 58 4XY -0.02652 -0.08752 -0.02983 59 4XZ -0.00008 0.00005 -0.00005 60 4YZ -0.00002 -0.00013 -0.00004 61 5 C 1S -0.14306 -0.29205 -0.17584 62 2S 1.00905 1.85388 0.93047 63 2PX 0.06906 0.19686 0.14209 64 2PY 0.15314 -0.07512 -0.14261 65 2PZ 0.00001 0.00011 0.00009 66 3S -1.07980 1.05563 1.70855 67 3PX 0.92391 0.17898 -0.44317 68 3PY -0.13947 0.01473 0.59487 69 3PZ 0.00022 -0.00004 -0.00023 70 4XX -0.67528 -1.30502 -0.73151 71 4YY -0.47452 -1.42655 -0.89675 72 4ZZ -0.49374 -1.06982 -0.61676 73 4XY 0.00910 -0.01488 0.05213 74 4XZ -0.00003 -0.00009 0.00000 75 4YZ 0.00000 0.00005 0.00009 76 6 H 1S 0.10468 0.12405 -0.10985 77 2S -0.35837 -0.36369 0.01171 78 7 H 1S 0.17195 -0.05361 0.13255 79 2S -0.07092 0.14519 -0.14464 80 8 H 1S 0.17194 -0.05361 -0.13255 81 2S -0.07092 0.14519 0.14464 82 9 H 1S 0.10467 0.12405 0.10985 83 2S -0.35836 -0.36369 -0.01171 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07475 2 2S -0.18027 0.51819 3 2PX 0.00000 0.00000 0.56105 4 2PY 0.04145 -0.07831 0.00000 0.73074 5 2PZ 0.00001 -0.00002 -0.00003 -0.00004 0.73745 6 3S -0.22843 0.56569 0.00000 -0.22447 -0.00007 7 3PX 0.00000 0.00000 0.26906 0.00000 -0.00005 8 3PY 0.03048 -0.06020 0.00000 0.45567 -0.00004 9 3PZ 0.00001 -0.00002 -0.00004 -0.00004 0.49784 10 4XX -0.01833 0.00422 0.00000 -0.00540 0.00000 11 4YY -0.01245 -0.00909 0.00000 0.04189 0.00000 12 4ZZ -0.01294 -0.00748 0.00000 -0.00739 0.00001 13 4XY 0.00000 0.00000 0.02613 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.03352 16 2 C 1S 0.00708 -0.01051 0.05738 -0.04504 0.00000 17 2S -0.00754 0.00998 -0.12160 0.09838 0.00000 18 2PX -0.03439 0.07896 -0.22330 0.17933 0.00002 19 2PY 0.02075 -0.06055 0.18491 -0.13680 -0.00004 20 2PZ 0.00001 -0.00001 0.00001 -0.00004 0.14376 21 3S 0.02218 -0.06136 -0.03026 0.06302 -0.00009 22 3PX 0.00495 -0.01400 -0.03597 0.02291 -0.00005 23 3PY 0.00587 -0.01004 0.06518 0.02344 -0.00005 24 3PZ 0.00000 0.00000 0.00000 -0.00002 0.07973 25 4XX -0.00258 0.00660 0.00132 0.02888 0.00000 26 4YY -0.00176 0.00415 -0.00771 -0.01978 0.00000 27 4ZZ 0.00251 -0.00530 0.01124 -0.00859 0.00000 28 4XY 0.00883 -0.02071 0.02636 -0.00987 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02184 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02262 31 3 C 1S -0.00220 0.00849 -0.00169 0.02788 0.00001 32 2S 0.00463 -0.01522 0.00735 -0.06139 -0.00003 33 2PX 0.01056 -0.01800 -0.01814 -0.02235 -0.00004 34 2PY -0.00529 0.02637 -0.03062 0.07521 0.00002 35 2PZ 0.00000 0.00001 0.00002 0.00004 -0.12964 36 3S -0.01047 0.01682 -0.06112 -0.14692 0.00014 37 3PX 0.00631 -0.00902 -0.03443 0.03065 0.00006 38 3PY 0.00354 -0.00303 0.01692 0.04521 -0.00006 39 3PZ 0.00000 0.00001 0.00002 0.00004 -0.11727 40 4XX 0.00031 -0.00072 0.00271 -0.00396 0.00000 41 4YY -0.00133 0.00198 -0.00543 0.00826 0.00000 42 4ZZ -0.00037 0.00110 0.00067 0.00039 0.00000 43 4XY 0.00007 -0.00011 0.00532 -0.00554 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00395 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00479 46 4 C 1S -0.00220 0.00849 0.00169 0.02788 -0.00001 47 2S 0.00463 -0.01522 -0.00735 -0.06139 0.00004 48 2PX -0.01056 0.01800 -0.01814 0.02235 -0.00001 49 2PY -0.00529 0.02637 0.03062 0.07521 -0.00003 50 2PZ -0.00001 0.00001 0.00002 -0.00001 -0.12964 51 3S -0.01047 0.01682 0.06112 -0.14692 -0.00012 52 3PX -0.00631 0.00902 -0.03443 -0.03065 0.00010 53 3PY 0.00354 -0.00303 -0.01692 0.04521 0.00006 54 3PZ -0.00001 0.00001 0.00004 -0.00001 -0.11727 55 4XX 0.00031 -0.00072 -0.00271 -0.00396 0.00000 56 4YY -0.00133 0.00198 0.00543 0.00826 0.00000 57 4ZZ -0.00037 0.00110 -0.00067 0.00039 0.00000 58 4XY -0.00007 0.00011 0.00532 0.00554 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00395 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00479 61 5 C 1S 0.00708 -0.01051 -0.05738 -0.04504 -0.00003 62 2S -0.00754 0.00998 0.12160 0.09838 0.00005 63 2PX 0.03439 -0.07896 -0.22330 -0.17933 -0.00010 64 2PY 0.02075 -0.06055 -0.18491 -0.13680 -0.00003 65 2PZ 0.00001 -0.00002 -0.00006 -0.00004 0.14376 66 3S 0.02218 -0.06136 0.03026 0.06302 0.00013 67 3PX -0.00495 0.01400 -0.03597 -0.02291 -0.00010 68 3PY 0.00587 -0.01004 -0.06518 0.02344 0.00002 69 3PZ 0.00000 0.00001 0.00000 -0.00001 0.07973 70 4XX -0.00258 0.00660 -0.00132 0.02888 0.00001 71 4YY -0.00176 0.00415 0.00771 -0.01978 0.00000 72 4ZZ 0.00251 -0.00530 -0.01124 -0.00859 -0.00001 73 4XY -0.00883 0.02071 0.02636 0.00987 0.00001 74 4XZ 0.00000 0.00001 0.00001 0.00001 -0.02184 75 4YZ 0.00000 0.00001 0.00001 0.00001 -0.02262 76 6 H 1S 0.01500 -0.03276 0.04963 0.00989 -0.00001 77 2S 0.01617 -0.03368 0.08227 0.01005 -0.00003 78 7 H 1S -0.00468 0.01305 -0.02189 0.04025 0.00002 79 2S -0.00265 0.00893 -0.03919 0.07577 0.00006 80 8 H 1S -0.00468 0.01305 0.02188 0.04025 0.00000 81 2S -0.00265 0.00893 0.03919 0.07577 -0.00006 82 9 H 1S 0.01500 -0.03276 -0.04963 0.00989 -0.00002 83 2S 0.01617 -0.03368 -0.08227 0.01005 -0.00001 6 7 8 9 10 6 3S 0.67460 7 3PX 0.00000 0.12934 8 3PY -0.14891 0.00000 0.28529 9 3PZ -0.00005 -0.00004 -0.00003 0.33874 10 4XX 0.00155 0.00000 -0.00346 0.00000 0.00116 11 4YY -0.01684 0.00000 0.02602 0.00000 -0.00051 12 4ZZ -0.00732 0.00000 -0.00451 0.00001 0.00029 13 4XY 0.00000 0.01250 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02190 0.00000 16 2 C 1S -0.00399 0.02767 -0.03253 0.00000 -0.00257 17 2S -0.01510 -0.05535 0.06449 0.00000 0.00395 18 2PX 0.07908 -0.11105 0.10671 0.00001 -0.00957 19 2PY 0.01701 0.08592 -0.08067 -0.00002 -0.00957 20 2PZ -0.00008 -0.00001 -0.00004 0.08235 0.00000 21 3S -0.09380 -0.01153 0.04335 -0.00006 0.00513 22 3PX -0.01865 -0.01857 0.01221 -0.00003 -0.00226 23 3PY -0.00055 0.03102 0.01576 -0.00003 -0.00278 24 3PZ -0.00005 -0.00001 -0.00002 0.04627 0.00000 25 4XX -0.00163 0.00086 0.01742 0.00000 0.00026 26 4YY 0.00936 -0.00392 -0.01229 0.00000 -0.00003 27 4ZZ -0.00344 0.00525 -0.00527 0.00000 -0.00017 28 4XY -0.02346 0.01291 -0.00606 0.00000 0.00035 29 4XZ 0.00000 0.00000 0.00000 0.01422 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01632 0.00000 31 3 C 1S -0.00093 0.00214 0.01719 0.00001 0.00119 32 2S -0.00495 -0.00072 -0.04051 -0.00002 -0.00143 33 2PX -0.09455 -0.00621 -0.03060 -0.00004 0.00441 34 2PY -0.00971 -0.01697 0.04673 0.00002 0.00548 35 2PZ -0.00001 0.00001 0.00002 -0.11245 0.00000 36 3S 0.04959 -0.03413 -0.09327 0.00009 -0.00073 37 3PX -0.04449 -0.01567 0.01387 0.00004 0.00198 38 3PY -0.02680 0.00730 0.02733 -0.00004 0.00240 39 3PZ -0.00002 0.00001 0.00002 -0.09534 0.00000 40 4XX -0.00225 0.00148 -0.00284 0.00000 0.00022 41 4YY 0.00389 -0.00275 0.00570 0.00000 -0.00031 42 4ZZ 0.00068 0.00049 0.00030 0.00000 0.00015 43 4XY -0.00048 0.00291 -0.00344 0.00000 0.00035 44 4XZ 0.00000 0.00000 0.00000 -0.00346 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00252 0.00000 46 4 C 1S -0.00093 -0.00214 0.01719 -0.00001 0.00119 47 2S -0.00495 0.00072 -0.04051 0.00003 -0.00143 48 2PX 0.09455 -0.00621 0.03060 0.00000 -0.00441 49 2PY -0.00971 0.01697 0.04673 -0.00004 0.00548 50 2PZ 0.00005 0.00003 0.00000 -0.11244 0.00000 51 3S 0.04959 0.03413 -0.09327 -0.00007 -0.00073 52 3PX 0.04449 -0.01567 -0.01387 0.00007 -0.00198 53 3PY -0.02680 -0.00730 0.02733 0.00003 0.00240 54 3PZ 0.00005 0.00003 0.00000 -0.09534 0.00000 55 4XX -0.00225 -0.00148 -0.00284 0.00000 0.00022 56 4YY 0.00389 0.00275 0.00570 0.00000 -0.00031 57 4ZZ 0.00068 -0.00049 0.00030 0.00000 0.00015 58 4XY 0.00048 0.00291 0.00344 0.00000 -0.00035 59 4XZ 0.00000 0.00000 0.00000 0.00346 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00252 0.00000 61 5 C 1S -0.00399 -0.02767 -0.03253 -0.00002 -0.00257 62 2S -0.01510 0.05535 0.06449 0.00003 0.00395 63 2PX -0.07908 -0.11105 -0.10671 -0.00006 0.00957 64 2PY 0.01701 -0.08592 -0.08067 -0.00001 -0.00957 65 2PZ 0.00002 -0.00002 -0.00002 0.08235 0.00000 66 3S -0.09380 0.01153 0.04335 0.00008 0.00513 67 3PX 0.01865 -0.01857 -0.01221 -0.00007 0.00226 68 3PY -0.00055 -0.03102 0.01576 0.00001 -0.00278 69 3PZ 0.00005 0.00001 0.00000 0.04627 0.00000 70 4XX -0.00163 -0.00086 0.01742 0.00001 0.00026 71 4YY 0.00936 0.00392 -0.01229 0.00000 -0.00003 72 4ZZ -0.00344 -0.00524 -0.00527 -0.00001 -0.00017 73 4XY 0.02346 0.01291 0.00606 0.00001 -0.00035 74 4XZ 0.00000 0.00001 0.00001 -0.01422 0.00000 75 4YZ 0.00001 0.00001 0.00000 -0.01632 0.00000 76 6 H 1S -0.07504 0.02796 0.00772 -0.00001 0.00900 77 2S -0.07334 0.04240 0.00544 -0.00002 0.00646 78 7 H 1S 0.02748 -0.01445 0.03026 0.00002 -0.00044 79 2S 0.01664 -0.02122 0.05224 0.00004 -0.00101 80 8 H 1S 0.02748 0.01444 0.03026 0.00000 -0.00044 81 2S 0.01664 0.02122 0.05224 -0.00004 -0.00101 82 9 H 1S -0.07504 -0.02796 0.00772 -0.00001 0.00900 83 2S -0.07334 -0.04240 0.00544 -0.00001 0.00646 11 12 13 14 15 11 4YY 0.00284 12 4ZZ -0.00040 0.00052 13 4XY 0.00000 0.00000 0.00168 14 4XZ 0.00000 0.00000 0.00000 0.00084 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 16 2 C 1S -0.00349 0.00356 0.00683 0.00000 0.00000 17 2S 0.00671 -0.00481 -0.01263 0.00000 0.00000 18 2PX 0.01295 -0.00449 -0.01240 0.00000 0.00000 19 2PY -0.00238 -0.00194 0.00163 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01541 0.01058 21 3S 0.00356 -0.00128 -0.00825 0.00000 0.00000 22 3PX 0.00204 0.00045 -0.00202 0.00000 0.00000 23 3PY 0.00216 -0.00083 0.00037 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.01140 0.00570 25 4XX 0.00155 -0.00036 0.00037 0.00000 0.00000 26 4YY -0.00110 0.00011 -0.00042 0.00000 0.00000 27 4ZZ -0.00053 0.00035 0.00078 0.00000 0.00000 28 4XY -0.00021 0.00028 0.00097 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00114 30 4YZ 0.00000 0.00000 0.00000 -0.00028 -0.00074 31 3 C 1S 0.00047 0.00102 0.00178 0.00000 0.00000 32 2S -0.00056 -0.00112 -0.00355 0.00000 0.00000 33 2PX 0.00166 0.00228 0.00026 0.00000 0.00000 34 2PY -0.00201 0.00403 0.00691 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00921 0.00096 36 3S -0.00632 -0.00017 -0.00418 -0.00001 0.00001 37 3PX 0.00230 0.00057 -0.00124 0.00000 0.00000 38 3PY 0.00052 0.00152 0.00155 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00691 -0.00088 40 4XX -0.00021 0.00014 0.00055 0.00000 0.00000 41 4YY 0.00047 -0.00030 -0.00048 0.00000 0.00000 42 4ZZ -0.00017 0.00013 0.00017 0.00000 0.00000 43 4XY -0.00039 0.00010 -0.00027 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00054 0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00056 -0.00041 46 4 C 1S 0.00047 0.00102 -0.00178 0.00000 0.00000 47 2S -0.00056 -0.00112 0.00355 0.00000 0.00000 48 2PX -0.00166 -0.00228 0.00026 0.00000 0.00000 49 2PY -0.00201 0.00403 -0.00691 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00921 0.00096 51 3S -0.00632 -0.00017 0.00418 0.00000 -0.00001 52 3PX -0.00230 -0.00058 -0.00124 0.00000 0.00000 53 3PY 0.00052 0.00152 -0.00155 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00691 -0.00088 55 4XX -0.00021 0.00014 -0.00055 0.00000 0.00000 56 4YY 0.00047 -0.00030 0.00048 0.00000 0.00000 57 4ZZ -0.00017 0.00013 -0.00017 0.00000 0.00000 58 4XY 0.00039 -0.00010 -0.00027 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00054 -0.00004 60 4YZ 0.00000 0.00000 0.00000 -0.00056 -0.00041 61 5 C 1S -0.00349 0.00356 -0.00683 0.00000 0.00000 62 2S 0.00671 -0.00481 0.01263 0.00001 0.00000 63 2PX -0.01295 0.00449 -0.01240 0.00000 -0.00001 64 2PY -0.00238 -0.00194 -0.00163 0.00000 0.00000 65 2PZ -0.00001 0.00001 -0.00001 0.01541 0.01058 66 3S 0.00357 -0.00128 0.00825 0.00000 0.00001 67 3PX -0.00204 -0.00045 -0.00202 0.00000 -0.00001 68 3PY 0.00216 -0.00083 -0.00037 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.01140 0.00570 70 4XX 0.00155 -0.00036 -0.00037 0.00000 0.00000 71 4YY -0.00110 0.00011 0.00042 0.00000 0.00000 72 4ZZ -0.00053 0.00035 -0.00078 0.00000 0.00000 73 4XY 0.00021 -0.00028 0.00097 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00114 75 4YZ 0.00000 0.00000 0.00000 0.00028 -0.00074 76 6 H 1S -0.00140 0.00079 0.00249 0.00000 0.00000 77 2S -0.00088 0.00153 0.00526 0.00000 0.00000 78 7 H 1S -0.00027 0.00011 0.00173 0.00000 0.00000 79 2S 0.00204 -0.00036 0.00201 0.00000 0.00000 80 8 H 1S -0.00027 0.00011 -0.00173 0.00000 0.00000 81 2S 0.00204 -0.00036 -0.00201 0.00000 0.00000 82 9 H 1S -0.00140 0.00079 -0.00249 0.00000 0.00000 83 2S -0.00088 0.00153 -0.00526 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05168 17 2S -0.06620 0.33800 18 2PX 0.01629 -0.02427 0.37150 19 2PY -0.01568 0.03053 0.06334 0.40740 20 2PZ 0.00000 0.00001 0.00002 -0.00002 0.39212 21 3S -0.14466 0.24924 -0.07755 0.03618 -0.00002 22 3PX 0.02069 -0.04403 0.08473 0.01772 0.00000 23 3PY -0.01200 0.01648 0.02478 0.09972 -0.00004 24 3PZ 0.00000 0.00001 0.00002 -0.00003 0.26648 25 4XX -0.01919 0.00208 -0.00103 -0.02034 0.00000 26 4YY -0.01728 -0.00264 0.00280 0.00626 0.00000 27 4ZZ -0.01090 -0.01770 -0.00281 0.00293 0.00000 28 4XY -0.00373 0.00697 -0.02525 0.01201 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00777 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00656 31 3 C 1S 0.01958 -0.03980 -0.02078 -0.07780 -0.00002 32 2S -0.03976 0.07291 0.04105 0.15571 0.00004 33 2PX 0.02870 -0.06146 0.00932 -0.12125 0.00004 34 2PY 0.08317 -0.17173 -0.07582 -0.28489 -0.00006 35 2PZ 0.00001 -0.00001 0.00001 -0.00005 0.28159 36 3S -0.00072 0.02110 0.05065 0.10821 0.00013 37 3PX 0.00160 -0.00524 0.01304 -0.06746 0.00007 38 3PY 0.01050 -0.03274 -0.02560 -0.06714 -0.00005 39 3PZ 0.00000 0.00000 0.00001 -0.00003 0.19324 40 4XX 0.00275 -0.00689 -0.00777 -0.01053 0.00000 41 4YY -0.00473 0.00867 0.00713 0.00688 0.00000 42 4ZZ 0.00216 -0.00458 -0.00259 -0.00700 -0.00001 43 4XY -0.00369 0.00807 -0.00531 0.00568 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00637 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01521 46 4 C 1S -0.00474 0.01238 0.01079 0.00850 0.00000 47 2S 0.01284 -0.03105 -0.02542 -0.02866 0.00002 48 2PX -0.00973 0.02567 -0.00254 0.05180 0.00000 49 2PY -0.01005 0.02749 0.02423 -0.00397 -0.00002 50 2PZ 0.00001 -0.00002 -0.00003 0.00001 -0.05656 51 3S -0.00138 -0.01964 -0.07403 0.03157 -0.00010 52 3PX -0.00223 0.00882 0.00752 0.02373 0.00005 53 3PY 0.01173 -0.01212 0.00649 -0.05677 0.00006 54 3PZ 0.00000 0.00000 -0.00003 0.00003 -0.06024 55 4XX -0.00135 0.00336 0.00460 0.00554 0.00000 56 4YY -0.00010 0.00009 -0.00103 0.00114 0.00000 57 4ZZ 0.00021 0.00002 -0.00020 -0.00119 0.00000 58 4XY -0.00235 0.00527 0.00402 0.00972 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01359 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00547 61 5 C 1S -0.00468 0.00945 0.01469 0.00527 0.00001 62 2S 0.00945 -0.02357 -0.03837 -0.01513 -0.00004 63 2PX -0.01469 0.03837 0.05328 -0.00710 0.00003 64 2PY 0.00527 -0.01513 0.00710 -0.02253 -0.00003 65 2PZ -0.00001 0.00002 0.00001 0.00004 -0.17357 66 3S 0.02679 -0.03746 -0.05036 -0.07780 0.00003 67 3PX -0.01658 0.02198 0.02273 0.01587 -0.00005 68 3PY 0.01345 -0.01798 0.02534 -0.04099 0.00001 69 3PZ -0.00001 0.00001 0.00000 0.00005 -0.15190 70 4XX -0.00265 0.00628 0.01412 -0.00397 0.00000 71 4YY 0.00197 -0.00434 -0.00831 0.00564 0.00000 72 4ZZ -0.00082 0.00121 0.00066 -0.00096 0.00000 73 4XY 0.00138 -0.00324 -0.00561 0.00525 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00653 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00385 76 6 H 1S -0.06780 0.13293 -0.22809 -0.13077 0.00000 77 2S -0.01880 0.04142 -0.18347 -0.11643 -0.00001 78 7 H 1S 0.01524 -0.03435 -0.00714 -0.03904 -0.00001 79 2S 0.01885 -0.03952 -0.00107 -0.07683 -0.00001 80 8 H 1S -0.00874 0.02117 0.00849 0.02718 0.00000 81 2S -0.01699 0.03711 0.02436 0.05555 -0.00004 82 9 H 1S -0.00806 0.02203 0.03490 -0.01814 0.00001 83 2S -0.00470 0.01994 0.05624 -0.02516 0.00006 21 22 23 24 25 21 3S 0.22369 22 3PX -0.03759 0.02913 23 3PY 0.02190 0.00552 0.03366 24 3PZ -0.00001 0.00000 -0.00003 0.18478 25 4XX 0.00113 -0.00130 -0.00298 0.00000 0.00235 26 4YY -0.00304 0.00091 -0.00040 0.00000 -0.00092 27 4ZZ -0.01055 0.00168 0.00030 0.00000 -0.00030 28 4XY 0.01228 -0.00429 0.00247 0.00000 -0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00430 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00437 0.00000 31 3 C 1S -0.00269 -0.00002 -0.00704 -0.00001 0.00351 32 2S 0.03655 0.01283 0.02637 0.00002 -0.00813 33 2PX -0.02943 0.03505 -0.03773 0.00004 0.00982 34 2PY -0.14488 -0.00583 -0.07384 -0.00003 0.01106 35 2PZ 0.00000 0.00001 -0.00002 0.18182 0.00000 36 3S -0.01780 0.01495 0.00265 0.00008 -0.01053 37 3PX 0.00064 0.01165 -0.01679 0.00005 0.00502 38 3PY -0.01744 0.00074 -0.01200 -0.00003 0.00360 39 3PZ 0.00001 0.00001 -0.00001 0.12697 0.00000 40 4XX -0.00536 -0.00089 -0.00364 0.00000 0.00057 41 4YY 0.00449 -0.00038 0.00239 0.00000 -0.00025 42 4ZZ -0.00203 -0.00042 -0.00118 0.00000 0.00028 43 4XY 0.01071 -0.00120 0.00263 0.00000 -0.00027 44 4XZ 0.00000 0.00000 0.00000 -0.00556 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01019 0.00000 46 4 C 1S 0.01282 0.00062 0.00841 0.00000 -0.00089 47 2S -0.03722 -0.00427 -0.02224 0.00002 0.00241 48 2PX 0.01302 -0.03318 0.02305 -0.00001 -0.00626 49 2PY 0.08875 0.02021 0.03811 -0.00001 -0.00059 50 2PZ -0.00001 0.00000 0.00001 -0.06826 0.00000 51 3S -0.01021 -0.01512 -0.00328 -0.00006 -0.00185 52 3PX -0.00121 -0.00888 0.00476 0.00003 -0.00381 53 3PY 0.00693 0.00809 -0.00486 0.00004 0.00262 54 3PZ 0.00002 0.00000 0.00002 -0.06050 0.00000 55 4XX 0.00377 0.00228 0.00137 0.00000 -0.00044 56 4YY -0.00110 -0.00193 0.00093 0.00000 0.00027 57 4ZZ 0.00087 0.00012 0.00024 0.00000 -0.00010 58 4XY 0.00638 0.00083 0.00460 0.00000 -0.00009 59 4XZ 0.00000 0.00000 0.00000 -0.00920 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00511 0.00000 61 5 C 1S 0.02679 0.01658 0.01345 0.00001 -0.00265 62 2S -0.03746 -0.02198 -0.01798 -0.00003 0.00628 63 2PX 0.05036 0.02273 -0.02534 0.00003 -0.01412 64 2PY -0.07780 -0.01587 -0.04099 -0.00003 -0.00397 65 2PZ 0.00001 -0.00001 0.00002 -0.15190 0.00000 66 3S -0.03822 -0.01527 -0.03697 0.00001 0.00449 67 3PX 0.01527 0.00113 -0.00057 -0.00003 -0.00299 68 3PY -0.03697 0.00057 -0.01587 0.00001 0.00162 69 3PZ 0.00000 -0.00001 0.00003 -0.12464 0.00000 70 4XX 0.00449 0.00299 0.00162 0.00000 0.00113 71 4YY -0.00283 -0.00170 0.00022 0.00000 -0.00064 72 4ZZ 0.00184 0.00085 -0.00030 0.00000 -0.00053 73 4XY -0.00162 -0.00270 0.00513 0.00000 0.00064 74 4XZ 0.00000 0.00000 0.00000 -0.00339 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00333 0.00000 76 6 H 1S 0.13136 -0.06565 -0.03081 0.00000 0.00907 77 2S 0.05868 -0.04307 -0.02743 0.00000 0.00844 78 7 H 1S -0.05524 -0.00858 -0.01439 -0.00001 -0.00063 79 2S -0.05868 -0.00952 -0.02103 -0.00001 0.00252 80 8 H 1S 0.04247 -0.00354 0.02678 0.00000 -0.00143 81 2S 0.05449 -0.00069 0.03735 -0.00003 -0.00153 82 9 H 1S 0.03440 0.01427 -0.01308 0.00001 -0.00254 83 2S 0.03120 0.02302 -0.01024 0.00005 -0.00202 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00025 0.00118 28 4XY -0.00037 0.00018 0.00361 29 4XZ 0.00000 0.00000 0.00000 0.00075 30 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00120 31 3 C 1S -0.00532 0.00175 -0.00353 0.00000 0.00000 32 2S 0.00932 -0.00386 0.00696 0.00000 0.00000 33 2PX -0.00279 0.00147 0.01077 0.00000 0.00000 34 2PY -0.00020 0.00547 -0.01226 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00144 0.01687 36 3S 0.01159 -0.00189 0.00026 0.00001 0.00000 37 3PX -0.00189 -0.00063 0.00179 0.00000 0.00000 38 3PY -0.00063 0.00112 -0.00087 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.01227 40 4XX -0.00007 0.00027 0.00047 0.00000 0.00000 41 4YY 0.00010 -0.00046 -0.00071 0.00000 0.00000 42 4ZZ -0.00039 0.00027 -0.00028 0.00000 0.00000 43 4XY -0.00027 -0.00016 0.00090 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00025 45 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00032 46 4 C 1S -0.00062 -0.00017 -0.00275 0.00000 0.00000 47 2S 0.00148 0.00060 0.00556 0.00000 0.00000 48 2PX -0.00120 0.00020 -0.01277 0.00000 0.00000 49 2PY -0.00221 -0.00015 -0.00195 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00070 0.01065 51 3S 0.00234 0.00162 0.00938 0.00000 0.00000 52 3PX 0.00135 -0.00014 -0.00492 0.00000 0.00000 53 3PY -0.00141 0.00025 -0.00186 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00057 0.00761 55 4XX 0.00039 -0.00015 0.00029 0.00000 0.00000 56 4YY -0.00035 0.00001 -0.00031 0.00000 0.00000 57 4ZZ -0.00004 0.00004 -0.00030 0.00000 0.00000 58 4XY -0.00026 -0.00016 0.00035 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00062 60 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00006 61 5 C 1S 0.00197 -0.00082 -0.00138 0.00000 0.00000 62 2S -0.00434 0.00121 0.00324 0.00000 0.00000 63 2PX 0.00831 -0.00066 -0.00562 0.00000 0.00000 64 2PY 0.00564 -0.00096 -0.00525 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00653 -0.00385 66 3S -0.00283 0.00184 0.00162 0.00000 0.00000 67 3PX 0.00170 -0.00085 -0.00270 0.00000 0.00000 68 3PY 0.00022 -0.00030 -0.00513 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00339 -0.00333 70 4XX -0.00064 -0.00053 -0.00064 0.00000 0.00000 71 4YY 0.00041 0.00035 0.00058 0.00000 0.00000 72 4ZZ 0.00035 -0.00003 -0.00019 0.00000 0.00000 73 4XY -0.00058 0.00019 -0.00021 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00075 0.00048 75 4YZ 0.00000 0.00000 0.00000 -0.00048 0.00101 76 6 H 1S -0.00526 -0.00570 0.01527 0.00000 0.00000 77 2S -0.00489 -0.00141 0.01281 0.00000 0.00000 78 7 H 1S 0.00448 0.00030 -0.00877 0.00000 0.00000 79 2S 0.00136 0.00037 -0.01014 0.00000 0.00000 80 8 H 1S -0.00165 -0.00014 -0.00264 0.00000 0.00000 81 2S -0.00249 -0.00068 -0.00247 0.00000 0.00000 82 9 H 1S 0.00081 -0.00045 -0.00093 0.00000 0.00000 83 2S 0.00115 -0.00092 -0.00191 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05219 32 2S -0.06162 0.32404 33 2PX 0.00189 0.00364 0.40544 34 2PY -0.00021 -0.00327 -0.00873 0.41957 35 2PZ -0.00001 0.00001 0.00001 0.00001 0.35752 36 3S -0.16540 0.25402 -0.01229 0.02850 0.00003 37 3PX 0.00166 -0.01314 0.12918 0.00766 0.00003 38 3PY -0.00533 0.02795 0.01407 0.11359 -0.00001 39 3PZ -0.00001 0.00002 0.00003 -0.00001 0.24792 40 4XX -0.01818 -0.00166 0.01246 0.01023 0.00000 41 4YY -0.01996 0.00238 -0.01569 -0.00461 0.00000 42 4ZZ -0.01126 -0.01620 0.00068 0.00017 -0.00001 43 4XY 0.00323 -0.00636 0.00440 -0.01560 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00215 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01202 46 4 C 1S 0.01535 -0.02989 -0.07314 -0.00567 0.00002 47 2S -0.02989 0.05186 0.15251 0.01986 -0.00004 48 2PX 0.07314 -0.15251 -0.31208 -0.03456 0.00007 49 2PY -0.00567 0.01986 0.03456 0.01975 0.00003 50 2PZ -0.00001 0.00002 0.00006 0.00000 0.15539 51 3S -0.00535 0.03709 0.11497 -0.03752 -0.00010 52 3PX 0.01007 -0.03533 -0.09838 -0.01625 0.00002 53 3PY 0.00064 -0.00614 0.04367 0.05344 0.00005 54 3PZ 0.00000 0.00001 0.00002 -0.00002 0.09640 55 4XX -0.00706 0.01262 0.00717 -0.00277 -0.00001 56 4YY 0.00276 -0.00701 -0.01077 -0.00056 0.00000 57 4ZZ 0.00182 -0.00399 -0.00583 0.00095 0.00001 58 4XY -0.00024 0.00056 0.00236 -0.01262 0.00000 59 4XZ 0.00000 -0.00001 -0.00001 0.00000 -0.01408 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 61 5 C 1S -0.00474 0.01284 0.00973 -0.01005 0.00000 62 2S 0.01238 -0.03105 -0.02567 0.02749 -0.00002 63 2PX -0.01079 0.02542 -0.00254 -0.02423 0.00001 64 2PY 0.00850 -0.02866 -0.05180 -0.00397 0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.05656 66 3S 0.01282 -0.03722 -0.01302 0.08875 0.00003 67 3PX -0.00062 0.00427 -0.03318 -0.02021 -0.00002 68 3PY 0.00841 -0.02224 -0.02305 0.03811 0.00003 69 3PZ 0.00000 -0.00001 -0.00003 -0.00001 -0.06826 70 4XX -0.00089 0.00241 0.00626 -0.00059 0.00000 71 4YY -0.00062 0.00148 0.00120 -0.00221 0.00000 72 4ZZ -0.00017 0.00060 -0.00020 -0.00015 0.00000 73 4XY 0.00275 -0.00556 -0.01277 0.00195 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00070 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01065 76 6 H 1S 0.01503 -0.03179 0.03125 0.04539 0.00001 77 2S 0.01761 -0.03261 0.06538 0.07184 0.00001 78 7 H 1S -0.06398 0.12037 -0.15678 0.21069 0.00002 79 2S -0.01710 0.03206 -0.13772 0.18414 0.00001 80 8 H 1S 0.01187 -0.02490 -0.04189 -0.01997 0.00001 81 2S 0.01343 -0.02459 -0.07415 -0.04676 0.00001 82 9 H 1S -0.00695 0.01652 0.02931 -0.00022 0.00000 83 2S -0.01048 0.02422 0.06004 -0.00260 0.00003 36 37 38 39 40 36 3S 0.24063 37 3PX -0.01664 0.04590 38 3PY 0.01772 0.00773 0.04239 39 3PZ 0.00002 0.00003 0.00000 0.17373 40 4XX 0.00006 0.00363 0.00229 0.00000 0.00116 41 4YY 0.00280 -0.00444 -0.00155 0.00000 -0.00059 42 4ZZ -0.01172 0.00085 -0.00108 0.00000 0.00019 43 4XY -0.00824 0.00126 -0.00300 0.00000 -0.00026 44 4XZ -0.00001 0.00000 0.00000 0.00097 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00820 0.00000 46 4 C 1S -0.00535 -0.01007 0.00064 0.00001 -0.00706 47 2S 0.03709 0.03533 -0.00614 -0.00002 0.01262 48 2PX -0.11497 -0.09838 -0.04367 0.00002 -0.00717 49 2PY -0.03752 0.01625 0.05344 0.00003 -0.00277 50 2PZ -0.00002 -0.00001 0.00000 0.09640 0.00001 51 3S 0.01920 0.01747 -0.01670 -0.00005 0.00956 52 3PX -0.01747 -0.03266 -0.01841 0.00000 -0.00200 53 3PY -0.01670 0.01841 0.02618 0.00004 0.00177 54 3PZ -0.00004 -0.00002 0.00000 0.06014 0.00000 55 4XX 0.00956 0.00200 0.00177 0.00000 -0.00012 56 4YY -0.00670 -0.00353 -0.00180 0.00000 -0.00006 57 4ZZ -0.00253 -0.00123 0.00068 0.00000 -0.00049 58 4XY -0.00417 0.00027 -0.00186 0.00000 -0.00020 59 4XZ -0.00001 0.00000 0.00000 -0.00991 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00106 0.00000 61 5 C 1S -0.00138 0.00223 0.01173 0.00001 -0.00135 62 2S -0.01964 -0.00882 -0.01212 -0.00002 0.00336 63 2PX 0.07403 0.00752 -0.00649 0.00001 -0.00460 64 2PY 0.03157 -0.02372 -0.05677 -0.00001 0.00554 65 2PZ -0.00001 -0.00001 0.00000 -0.06024 0.00000 66 3S -0.01021 0.00121 0.00693 0.00000 0.00377 67 3PX 0.01512 -0.00888 -0.00809 -0.00001 -0.00228 68 3PY -0.00328 -0.00476 -0.00486 0.00001 0.00137 69 3PZ -0.00003 -0.00002 -0.00001 -0.06050 0.00000 70 4XX -0.00185 0.00381 0.00262 0.00000 -0.00044 71 4YY 0.00234 -0.00135 -0.00141 0.00000 0.00039 72 4ZZ 0.00162 0.00014 0.00025 0.00000 -0.00015 73 4XY -0.00938 -0.00492 0.00186 0.00000 -0.00029 74 4XZ -0.00001 0.00000 0.00000 0.00057 0.00000 75 4YZ -0.00001 0.00000 0.00000 0.00761 0.00000 76 6 H 1S -0.05480 0.01785 0.02151 0.00001 0.00507 77 2S -0.04965 0.02446 0.02809 0.00001 0.00627 78 7 H 1S 0.12021 -0.04920 0.05870 0.00000 0.00009 79 2S 0.04645 -0.03858 0.04172 -0.00001 0.00042 80 8 H 1S -0.05275 -0.01631 0.00247 0.00001 0.00023 81 2S -0.05488 -0.02368 -0.00116 0.00001 -0.00347 82 9 H 1S 0.02813 0.01816 0.00865 0.00001 -0.00234 83 2S 0.02943 0.02810 0.01185 0.00003 -0.00196 41 42 43 44 45 41 4YY 0.00108 42 4ZZ -0.00005 0.00095 43 4XY -0.00016 0.00040 0.00141 44 4XZ 0.00000 0.00000 0.00000 0.00061 45 4YZ 0.00000 0.00000 0.00000 0.00018 0.00060 46 4 C 1S 0.00276 0.00182 0.00024 0.00000 0.00000 47 2S -0.00701 -0.00399 -0.00056 -0.00001 0.00000 48 2PX 0.01077 0.00583 0.00236 0.00001 0.00000 49 2PY -0.00056 0.00095 0.01262 0.00000 0.00000 50 2PZ 0.00000 -0.00001 0.00000 0.01408 0.00035 51 3S -0.00670 -0.00253 0.00417 0.00000 0.00000 52 3PX 0.00353 0.00123 0.00027 0.00000 0.00000 53 3PY -0.00180 0.00068 0.00186 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00991 0.00106 55 4XX -0.00006 -0.00049 0.00020 0.00000 0.00000 56 4YY 0.00037 0.00022 -0.00010 0.00000 0.00000 57 4ZZ 0.00022 0.00029 0.00003 0.00000 0.00000 58 4XY 0.00010 -0.00003 0.00091 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00010 0.00055 60 4YZ 0.00000 0.00000 0.00000 -0.00055 -0.00016 61 5 C 1S -0.00010 0.00021 0.00235 0.00000 0.00000 62 2S 0.00009 0.00002 -0.00527 0.00000 0.00000 63 2PX 0.00103 0.00021 0.00402 0.00000 0.00000 64 2PY 0.00114 -0.00119 -0.00972 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01359 0.00547 66 3S -0.00110 0.00087 -0.00638 0.00000 0.00000 67 3PX 0.00193 -0.00012 0.00083 0.00000 0.00000 68 3PY 0.00093 0.00024 -0.00460 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00920 0.00511 70 4XX 0.00027 -0.00010 0.00009 0.00000 0.00000 71 4YY -0.00035 -0.00004 0.00026 0.00000 0.00000 72 4ZZ 0.00001 0.00004 0.00016 0.00000 0.00000 73 4XY 0.00031 0.00030 0.00035 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00026 75 4YZ 0.00000 0.00000 0.00000 0.00062 0.00006 76 6 H 1S -0.00320 0.00128 0.00469 0.00000 0.00000 77 2S -0.00527 0.00159 0.00226 0.00000 0.00000 78 7 H 1S 0.00537 -0.00630 -0.01317 0.00000 0.00000 79 2S 0.00443 -0.00238 -0.01125 0.00000 0.00000 80 8 H 1S 0.00154 0.00091 0.00762 0.00000 0.00000 81 2S 0.00364 0.00114 0.00721 0.00000 0.00000 82 9 H 1S 0.00003 -0.00002 0.00202 0.00000 0.00000 83 2S -0.00069 -0.00027 0.00225 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05219 47 2S -0.06162 0.32404 48 2PX -0.00189 -0.00364 0.40544 49 2PY -0.00021 -0.00327 0.00873 0.41957 50 2PZ 0.00001 -0.00003 0.00000 0.00001 0.35752 51 3S -0.16540 0.25402 0.01229 0.02850 -0.00001 52 3PX -0.00166 0.01314 0.12918 -0.00766 -0.00002 53 3PY -0.00533 0.02795 -0.01407 0.11359 0.00001 54 3PZ 0.00001 -0.00004 0.00002 0.00005 0.24792 55 4XX -0.01818 -0.00166 -0.01246 0.01022 0.00000 56 4YY -0.01996 0.00238 0.01569 -0.00461 0.00000 57 4ZZ -0.01126 -0.01620 -0.00068 0.00017 0.00001 58 4XY -0.00323 0.00636 0.00439 0.01560 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00215 60 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.01202 61 5 C 1S 0.01958 -0.03976 -0.02870 0.08317 -0.00003 62 2S -0.03980 0.07291 0.06146 -0.17173 0.00006 63 2PX 0.02078 -0.04105 0.00932 0.07582 -0.00007 64 2PY -0.07780 0.15571 0.12125 -0.28489 0.00011 65 2PZ 0.00003 -0.00007 0.00000 0.00013 0.28159 66 3S -0.00269 0.03655 0.02943 -0.14488 0.00005 67 3PX 0.00002 -0.01283 0.03505 0.00583 -0.00001 68 3PY -0.00704 0.02637 0.03773 -0.07384 0.00003 69 3PZ 0.00001 -0.00003 0.00003 0.00006 0.18182 70 4XX 0.00351 -0.00813 -0.00982 0.01106 0.00000 71 4YY -0.00532 0.00932 0.00279 -0.00020 0.00001 72 4ZZ 0.00175 -0.00386 -0.00147 0.00547 -0.00001 73 4XY 0.00353 -0.00696 0.01077 0.01226 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00144 75 4YZ 0.00000 -0.00001 0.00000 0.00001 0.01687 76 6 H 1S -0.00695 0.01652 -0.02931 -0.00022 0.00001 77 2S -0.01048 0.02422 -0.06004 -0.00260 0.00002 78 7 H 1S 0.01187 -0.02490 0.04189 -0.01997 -0.00001 79 2S 0.01343 -0.02459 0.07415 -0.04676 -0.00002 80 8 H 1S -0.06398 0.12037 0.15678 0.21069 -0.00002 81 2S -0.01710 0.03206 0.13772 0.18414 0.00001 82 9 H 1S 0.01503 -0.03179 -0.03125 0.04539 -0.00002 83 2S 0.01761 -0.03261 -0.06538 0.07184 -0.00005 51 52 53 54 55 51 3S 0.24063 52 3PX 0.01664 0.04590 53 3PY 0.01772 -0.00773 0.04239 54 3PZ 0.00000 -0.00002 0.00001 0.17373 55 4XX 0.00006 -0.00363 0.00229 0.00000 0.00116 56 4YY 0.00280 0.00444 -0.00155 0.00000 -0.00059 57 4ZZ -0.01172 -0.00085 -0.00108 0.00001 0.00019 58 4XY 0.00824 0.00126 0.00300 0.00000 0.00026 59 4XZ 0.00000 0.00000 0.00000 -0.00097 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00820 0.00000 61 5 C 1S -0.00072 -0.00160 0.01050 -0.00001 0.00275 62 2S 0.02110 0.00524 -0.03274 0.00002 -0.00689 63 2PX -0.05065 0.01304 0.02560 -0.00005 0.00777 64 2PY 0.10821 0.06746 -0.06714 0.00004 -0.01053 65 2PZ -0.00005 0.00000 0.00003 0.19324 0.00000 66 3S -0.01780 -0.00064 -0.01744 0.00001 -0.00536 67 3PX -0.01495 0.01165 -0.00074 0.00000 0.00089 68 3PY 0.00265 0.01679 -0.01200 0.00001 -0.00364 69 3PZ -0.00001 0.00000 0.00000 0.12697 0.00000 70 4XX -0.01053 -0.00502 0.00360 0.00000 0.00057 71 4YY 0.01159 0.00189 -0.00063 0.00000 -0.00007 72 4ZZ -0.00189 0.00063 0.00112 0.00000 0.00027 73 4XY -0.00026 0.00179 0.00087 0.00000 -0.00047 74 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.01227 0.00000 76 6 H 1S 0.02813 -0.01816 0.00865 0.00001 -0.00234 77 2S 0.02943 -0.02810 0.01185 0.00001 -0.00196 78 7 H 1S -0.05275 0.01631 0.00247 -0.00001 0.00023 79 2S -0.05488 0.02368 -0.00116 -0.00002 -0.00347 80 8 H 1S 0.12021 0.04920 0.05871 0.00001 0.00009 81 2S 0.04645 0.03858 0.04172 0.00004 0.00042 82 9 H 1S -0.05480 -0.01785 0.02151 -0.00002 0.00507 83 2S -0.04965 -0.02446 0.02809 -0.00004 0.00627 56 57 58 59 60 56 4YY 0.00108 57 4ZZ -0.00005 0.00095 58 4XY 0.00016 -0.00040 0.00141 59 4XZ 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00060 61 5 C 1S -0.00473 0.00216 0.00369 0.00000 0.00000 62 2S 0.00867 -0.00458 -0.00807 0.00000 -0.00001 63 2PX -0.00713 0.00259 -0.00531 0.00000 0.00001 64 2PY 0.00688 -0.00700 -0.00568 0.00000 -0.00001 65 2PZ -0.00001 0.00001 0.00000 0.00637 -0.01521 66 3S 0.00449 -0.00203 -0.01071 0.00000 0.00000 67 3PX 0.00038 0.00042 -0.00120 0.00000 0.00000 68 3PY 0.00239 -0.00118 -0.00263 0.00000 0.00000 69 3PZ 0.00000 0.00001 0.00000 0.00556 -0.01019 70 4XX -0.00025 0.00028 0.00027 0.00000 0.00000 71 4YY 0.00010 -0.00039 0.00027 0.00000 0.00000 72 4ZZ -0.00046 0.00027 0.00016 0.00000 0.00000 73 4XY 0.00071 0.00028 0.00090 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00030 75 4YZ 0.00000 0.00000 0.00000 -0.00025 -0.00032 76 6 H 1S 0.00003 -0.00002 -0.00202 0.00000 0.00000 77 2S -0.00069 -0.00027 -0.00225 0.00000 0.00000 78 7 H 1S 0.00154 0.00091 -0.00762 0.00000 0.00000 79 2S 0.00364 0.00114 -0.00721 0.00000 0.00000 80 8 H 1S 0.00537 -0.00630 0.01317 0.00000 0.00000 81 2S 0.00443 -0.00238 0.01125 0.00000 0.00000 82 9 H 1S -0.00320 0.00128 -0.00469 0.00000 0.00000 83 2S -0.00527 0.00159 -0.00226 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05168 62 2S -0.06620 0.33800 63 2PX -0.01629 0.02427 0.37150 64 2PY -0.01568 0.03053 -0.06334 0.40740 65 2PZ -0.00001 0.00003 -0.00001 -0.00001 0.39212 66 3S -0.14466 0.24924 0.07755 0.03618 0.00004 67 3PX -0.02069 0.04403 0.08473 -0.01772 -0.00001 68 3PY -0.01200 0.01648 -0.02478 0.09972 0.00000 69 3PZ -0.00002 0.00004 -0.00005 0.00002 0.26648 70 4XX -0.01919 0.00208 0.00103 -0.02034 0.00000 71 4YY -0.01728 -0.00264 -0.00280 0.00626 0.00000 72 4ZZ -0.01090 -0.01770 0.00281 0.00293 -0.00001 73 4XY 0.00373 -0.00697 -0.02525 -0.01201 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00777 75 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00656 76 6 H 1S -0.00806 0.02203 -0.03490 -0.01814 -0.00001 77 2S -0.00470 0.01994 -0.05624 -0.02516 -0.00002 78 7 H 1S -0.00874 0.02117 -0.00849 0.02718 -0.00001 79 2S -0.01699 0.03711 -0.02436 0.05555 -0.00001 80 8 H 1S 0.01524 -0.03435 0.00714 -0.03904 0.00002 81 2S 0.01885 -0.03952 0.00107 -0.07683 0.00005 82 9 H 1S -0.06780 0.13293 0.22809 -0.13076 0.00003 83 2S -0.01880 0.04142 0.18347 -0.11643 -0.00001 66 67 68 69 70 66 3S 0.22369 67 3PX 0.03759 0.02913 68 3PY 0.02190 -0.00552 0.03366 69 3PZ 0.00003 -0.00001 0.00000 0.18478 70 4XX 0.00113 0.00130 -0.00298 0.00000 0.00235 71 4YY -0.00304 -0.00091 -0.00040 0.00000 -0.00092 72 4ZZ -0.01055 -0.00168 0.00030 -0.00001 -0.00030 73 4XY -0.01228 -0.00429 -0.00247 0.00000 0.00024 74 4XZ 0.00000 0.00000 0.00000 -0.00430 0.00000 75 4YZ -0.00001 0.00000 0.00000 0.00437 0.00000 76 6 H 1S 0.03440 -0.01427 -0.01308 -0.00001 -0.00254 77 2S 0.03120 -0.02302 -0.01024 -0.00002 -0.00202 78 7 H 1S 0.04247 0.00354 0.02678 -0.00001 -0.00143 79 2S 0.05449 0.00069 0.03735 0.00000 -0.00153 80 8 H 1S -0.05524 0.00858 -0.01439 0.00002 -0.00063 81 2S -0.05868 0.00952 -0.02103 0.00004 0.00252 82 9 H 1S 0.13136 0.06565 -0.03081 -0.00001 0.00907 83 2S 0.05868 0.04307 -0.02743 -0.00004 0.00844 71 72 73 74 75 71 4YY 0.00110 72 4ZZ 0.00025 0.00118 73 4XY 0.00037 -0.00018 0.00361 74 4XZ 0.00000 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00045 0.00120 76 6 H 1S 0.00081 -0.00045 0.00093 0.00000 0.00000 77 2S 0.00115 -0.00092 0.00191 0.00000 0.00000 78 7 H 1S -0.00165 -0.00014 0.00264 0.00000 0.00000 79 2S -0.00249 -0.00068 0.00247 0.00000 0.00000 80 8 H 1S 0.00448 0.00030 0.00877 0.00000 0.00000 81 2S 0.00136 0.00037 0.01014 0.00000 0.00001 82 9 H 1S -0.00526 -0.00570 -0.01527 0.00000 0.00000 83 2S -0.00489 -0.00141 -0.01281 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21487 77 2S 0.15495 0.12742 78 7 H 1S -0.01016 -0.00844 0.21372 79 2S -0.00390 -0.00277 0.16182 0.14027 80 8 H 1S -0.00820 -0.01787 -0.01424 -0.01377 0.21372 81 2S -0.01663 -0.02653 -0.01377 -0.01343 0.16182 82 9 H 1S -0.00884 -0.01743 -0.00820 -0.01663 -0.01016 83 2S -0.01743 -0.01990 -0.01787 -0.02653 -0.00844 81 82 83 81 2S 0.14027 82 9 H 1S -0.00390 0.21487 83 2S -0.00277 0.15495 0.12742 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07475 2 2S -0.04213 0.51819 3 2PX 0.00000 0.00000 0.56105 4 2PY 0.00000 0.00000 0.00000 0.73074 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.73745 6 3S -0.03821 0.43198 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13494 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22853 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24968 10 4XX -0.00061 0.00231 0.00000 0.00000 0.00000 11 4YY -0.00042 -0.00497 0.00000 0.00000 0.00000 12 4ZZ -0.00043 -0.00409 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00003 -0.00032 -0.00019 0.00000 17 2S -0.00008 0.00107 0.01373 0.00825 0.00000 18 2PX -0.00067 0.01167 0.02640 0.02276 0.00000 19 2PY -0.00030 0.00665 0.02347 0.00571 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00756 21 3S 0.00088 -0.01449 0.00327 0.00506 0.00000 22 3PX 0.00033 -0.00478 0.00116 0.00271 0.00000 23 3PY -0.00029 0.00254 0.00771 0.00092 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01013 25 4XX -0.00005 0.00107 -0.00017 0.00485 0.00000 26 4YY -0.00002 0.00043 0.00108 -0.00066 0.00000 27 4ZZ 0.00000 -0.00015 -0.00040 -0.00023 0.00000 28 4XY -0.00020 0.00356 0.00484 0.00098 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00181 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00001 -0.00024 0.00000 33 2PX 0.00000 -0.00003 0.00000 -0.00008 0.00000 34 2PY 0.00000 -0.00014 -0.00010 -0.00068 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 36 3S -0.00006 0.00079 0.00083 -0.00592 0.00000 37 3PX 0.00004 -0.00040 -0.00039 0.00119 0.00000 38 3PY -0.00007 0.00040 0.00066 -0.00409 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00287 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00002 0.00006 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00001 -0.00024 0.00000 48 2PX 0.00000 -0.00003 0.00000 -0.00008 0.00000 49 2PY 0.00000 -0.00014 -0.00010 -0.00068 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 51 3S -0.00006 0.00079 0.00083 -0.00592 0.00000 52 3PX 0.00004 -0.00040 -0.00039 0.00119 0.00000 53 3PY -0.00007 0.00040 0.00066 -0.00409 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00287 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00002 0.00006 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00003 -0.00032 -0.00019 0.00000 62 2S -0.00008 0.00107 0.01373 0.00825 0.00000 63 2PX -0.00067 0.01167 0.02640 0.02276 0.00000 64 2PY -0.00030 0.00665 0.02347 0.00571 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00756 66 3S 0.00088 -0.01449 0.00327 0.00506 0.00000 67 3PX 0.00033 -0.00478 0.00116 0.00271 0.00000 68 3PY -0.00029 0.00254 0.00771 0.00092 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01013 70 4XX -0.00005 0.00107 -0.00017 0.00485 0.00000 71 4YY -0.00002 0.00043 0.00108 -0.00066 0.00000 72 4ZZ 0.00000 -0.00015 -0.00040 -0.00023 0.00000 73 4XY -0.00020 0.00356 0.00484 0.00098 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00181 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 76 6 H 1S 0.00000 -0.00007 -0.00021 0.00001 0.00000 77 2S 0.00017 -0.00242 -0.00476 0.00009 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00003 0.00006 0.00025 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 0.00006 0.00025 0.00000 82 9 H 1S 0.00000 -0.00007 -0.00021 0.00001 0.00000 83 2S 0.00017 -0.00242 -0.00476 0.00009 0.00000 6 7 8 9 10 6 3S 0.67460 7 3PX 0.00000 0.12934 8 3PY 0.00000 0.00000 0.28529 9 3PZ 0.00000 0.00000 0.00000 0.33874 10 4XX 0.00109 0.00000 0.00000 0.00000 0.00116 11 4YY -0.01177 0.00000 0.00000 0.00000 -0.00017 12 4ZZ -0.00512 0.00000 0.00000 0.00000 0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00019 -0.00262 -0.00229 0.00000 -0.00008 17 2S -0.00441 0.02265 0.01961 0.00000 0.00094 18 2PX 0.01849 0.01448 0.02759 0.00000 -0.00183 19 2PY -0.00296 0.02221 -0.00205 0.00000 0.00251 20 2PZ 0.00000 0.00000 0.00000 0.01791 0.00000 21 3S -0.04516 0.00459 0.01283 0.00000 0.00160 22 3PX -0.00939 -0.00097 0.00378 0.00000 -0.00066 23 3PY 0.00021 0.00960 0.00376 0.00000 0.00091 24 3PZ 0.00000 0.00000 0.00000 0.02168 0.00000 25 4XX -0.00047 -0.00023 0.00602 0.00000 0.00005 26 4YY 0.00226 0.00152 -0.00174 0.00000 -0.00001 27 4ZZ -0.00063 -0.00154 -0.00115 0.00000 -0.00002 28 4XY 0.00322 0.00120 -0.00005 0.00000 -0.00009 29 4XZ 0.00000 0.00000 0.00000 0.00244 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00208 0.00000 31 3 C 1S 0.00000 -0.00001 0.00018 0.00000 0.00000 32 2S -0.00020 0.00003 -0.00443 0.00000 -0.00001 33 2PX -0.00180 -0.00005 -0.00165 0.00000 0.00000 34 2PY 0.00055 -0.00092 -0.00620 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 -0.00303 0.00000 36 3S 0.00741 0.00277 -0.02234 0.00000 -0.00004 37 3PX -0.00456 -0.00141 0.00228 0.00000 0.00007 38 3PY 0.00812 0.00120 -0.00929 0.00000 -0.00038 39 3PZ 0.00000 0.00000 0.00000 -0.01387 0.00000 40 4XX -0.00005 -0.00002 -0.00021 0.00000 0.00000 41 4YY 0.00023 0.00017 0.00084 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 0.00002 0.00000 0.00000 43 4XY 0.00001 -0.00003 0.00022 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00001 0.00018 0.00000 0.00000 47 2S -0.00020 0.00003 -0.00443 0.00000 -0.00001 48 2PX -0.00180 -0.00005 -0.00165 0.00000 0.00000 49 2PY 0.00055 -0.00092 -0.00620 0.00000 -0.00005 50 2PZ 0.00000 0.00000 0.00000 -0.00303 0.00000 51 3S 0.00741 0.00277 -0.02234 0.00000 -0.00004 52 3PX -0.00456 -0.00141 0.00228 0.00000 0.00007 53 3PY 0.00812 0.00120 -0.00929 0.00000 -0.00038 54 3PZ 0.00000 0.00000 0.00000 -0.01387 0.00000 55 4XX -0.00005 -0.00002 -0.00021 0.00000 0.00000 56 4YY 0.00023 0.00017 0.00084 0.00000 0.00000 57 4ZZ 0.00001 -0.00001 0.00002 0.00000 0.00000 58 4XY 0.00001 -0.00003 0.00022 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 61 5 C 1S -0.00019 -0.00262 -0.00229 0.00000 -0.00008 62 2S -0.00441 0.02265 0.01961 0.00000 0.00094 63 2PX 0.01849 0.01448 0.02759 0.00000 -0.00183 64 2PY -0.00296 0.02221 -0.00205 0.00000 0.00251 65 2PZ 0.00000 0.00000 0.00000 0.01791 0.00000 66 3S -0.04516 0.00459 0.01283 0.00000 0.00160 67 3PX -0.00939 -0.00097 0.00378 0.00000 -0.00066 68 3PY 0.00021 0.00960 0.00376 0.00000 0.00091 69 3PZ 0.00000 0.00000 0.00000 0.02168 0.00000 70 4XX -0.00047 -0.00023 0.00602 0.00000 0.00005 71 4YY 0.00226 0.00152 -0.00174 0.00000 -0.00001 72 4ZZ -0.00063 -0.00154 -0.00115 0.00000 -0.00002 73 4XY 0.00322 0.00120 -0.00005 0.00000 -0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00244 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00208 0.00000 76 6 H 1S -0.00306 -0.00329 0.00014 0.00000 0.00019 77 2S -0.01481 -0.01289 0.00025 0.00000 0.00093 78 7 H 1S 0.00001 0.00001 0.00006 0.00000 0.00000 79 2S 0.00033 0.00042 0.00224 0.00000 0.00000 80 8 H 1S 0.00001 0.00001 0.00006 0.00000 0.00000 81 2S 0.00033 0.00042 0.00224 0.00000 0.00000 82 9 H 1S -0.00306 -0.00329 0.00014 0.00000 0.00019 83 2S -0.01481 -0.01289 0.00025 0.00000 0.00093 11 12 13 14 15 11 4YY 0.00284 12 4ZZ -0.00013 0.00052 13 4XY 0.00000 0.00000 0.00168 14 4XZ 0.00000 0.00000 0.00000 0.00084 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 16 2 C 1S -0.00006 0.00000 -0.00027 0.00000 0.00000 17 2S 0.00115 -0.00042 0.00247 0.00000 0.00000 18 2PX 0.00315 -0.00049 0.00260 0.00000 0.00000 19 2PY 0.00014 0.00016 0.00015 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00216 0.00110 21 3S 0.00101 -0.00032 0.00067 0.00000 0.00000 22 3PX 0.00081 0.00016 0.00004 0.00000 0.00000 23 3PY -0.00040 0.00022 -0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00146 0.00054 25 4XX 0.00046 -0.00004 -0.00009 0.00000 0.00000 26 4YY -0.00007 0.00001 0.00004 0.00000 0.00000 27 4ZZ -0.00004 0.00002 -0.00008 0.00000 0.00000 28 4XY 0.00002 -0.00003 0.00015 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00020 30 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00003 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00007 -0.00002 0.00014 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 36 3S -0.00064 -0.00001 0.00012 0.00000 0.00000 37 3PX 0.00021 0.00003 -0.00003 0.00000 0.00000 38 3PY -0.00011 -0.00021 0.00009 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00003 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00007 -0.00002 0.00014 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 51 3S -0.00064 -0.00001 0.00012 0.00000 0.00000 52 3PX 0.00021 0.00003 -0.00003 0.00000 0.00000 53 3PY -0.00011 -0.00021 0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00006 0.00000 -0.00027 0.00000 0.00000 62 2S 0.00115 -0.00042 0.00247 0.00000 0.00000 63 2PX 0.00315 -0.00049 0.00260 0.00000 0.00000 64 2PY 0.00014 0.00016 0.00015 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00216 0.00110 66 3S 0.00101 -0.00032 0.00067 0.00000 0.00000 67 3PX 0.00081 0.00016 0.00004 0.00000 0.00000 68 3PY -0.00040 0.00022 -0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00146 0.00054 70 4XX 0.00046 -0.00004 -0.00009 0.00000 0.00000 71 4YY -0.00007 0.00001 0.00004 0.00000 0.00000 72 4ZZ -0.00004 0.00002 -0.00008 0.00000 0.00000 73 4XY 0.00002 -0.00003 0.00015 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00020 75 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00005 76 6 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 77 2S -0.00007 0.00012 -0.00009 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S -0.00007 0.00012 -0.00009 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05168 17 2S -0.01450 0.33800 18 2PX 0.00000 0.00000 0.37150 19 2PY 0.00000 0.00000 0.00000 0.40740 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39212 21 3S -0.02665 0.20245 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04827 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05682 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15183 25 4XX -0.00152 0.00148 0.00000 0.00000 0.00000 26 4YY -0.00137 -0.00187 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01257 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00072 -0.00023 -0.00300 0.00000 32 2S -0.00072 0.01428 0.00312 0.04101 0.00000 33 2PX -0.00032 0.00467 0.00072 0.01416 0.00000 34 2PY -0.00321 0.04523 0.00886 0.08388 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03120 36 3S -0.00005 0.00744 0.00353 0.02615 0.00000 37 3PX -0.00006 0.00081 0.00269 0.00745 0.00000 38 3PY -0.00129 0.01757 0.00283 0.00972 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.04601 40 4XX 0.00001 -0.00074 0.00006 -0.00175 0.00000 41 4YY -0.00021 0.00266 0.00113 0.00245 0.00000 42 4ZZ 0.00000 -0.00041 -0.00010 -0.00092 0.00000 43 4XY -0.00008 0.00088 0.00058 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00031 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00257 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00031 -0.00043 -0.00035 0.00000 48 2PX 0.00000 -0.00043 0.00006 -0.00109 0.00000 49 2PY 0.00000 -0.00033 -0.00051 0.00004 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 51 3S -0.00001 -0.00167 -0.00567 0.00175 0.00000 52 3PX 0.00006 -0.00159 -0.00085 -0.00287 0.00000 53 3PY -0.00023 0.00157 -0.00078 0.00186 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00328 55 4XX 0.00000 0.00005 0.00010 0.00012 0.00000 56 4YY 0.00000 0.00000 -0.00002 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00008 0.00011 0.00016 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 61 5 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 -0.00029 -0.00095 0.00000 0.00000 63 2PX 0.00001 -0.00095 -0.00248 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00012 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00095 66 3S 0.00030 -0.00349 -0.00512 0.00000 0.00000 67 3PX 0.00062 -0.00524 -0.00475 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00245 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00909 70 4XX 0.00000 0.00016 0.00073 0.00000 0.00000 71 4YY 0.00000 -0.00001 -0.00006 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00233 0.03728 0.07593 0.02289 0.00000 77 2S -0.00176 0.01992 0.04318 0.01441 0.00000 78 7 H 1S 0.00000 -0.00021 0.00001 -0.00053 0.00000 79 2S 0.00024 -0.00392 0.00001 -0.00799 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00026 0.00019 0.00038 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00019 0.00076 0.00005 0.00000 21 22 23 24 25 21 3S 0.22369 22 3PX 0.00000 0.02913 23 3PY 0.00000 0.00000 0.03366 24 3PZ 0.00000 0.00000 0.00000 0.18478 25 4XX 0.00071 0.00000 0.00000 0.00000 0.00235 26 4YY -0.00191 0.00000 0.00000 0.00000 -0.00031 27 4ZZ -0.00664 0.00000 0.00000 0.00000 -0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00017 0.00000 -0.00087 0.00000 0.00002 32 2S 0.01289 0.00198 0.01415 0.00000 -0.00087 33 2PX 0.00205 0.00723 0.00416 0.00000 0.00008 34 2PY 0.03501 0.00064 0.01070 0.00000 -0.00184 35 2PZ 0.00000 0.00000 0.00000 0.04329 0.00000 36 3S -0.01019 0.00250 0.00154 0.00000 -0.00272 37 3PX -0.00011 0.00610 0.00285 0.00000 -0.00037 38 3PY 0.01013 -0.00013 0.00021 0.00000 -0.00156 39 3PZ 0.00000 0.00000 0.00000 0.07269 0.00000 40 4XX -0.00138 -0.00007 -0.00158 0.00000 0.00003 41 4YY 0.00153 -0.00006 0.00094 0.00000 -0.00005 42 4ZZ -0.00051 -0.00005 -0.00050 0.00000 0.00001 43 4XY 0.00048 0.00016 0.00008 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00156 0.00000 46 4 C 1S 0.00013 0.00002 0.00017 0.00000 0.00000 47 2S -0.00316 -0.00077 -0.00289 0.00000 0.00004 48 2PX -0.00100 0.00375 -0.00278 0.00000 0.00014 49 2PY -0.00491 -0.00244 -0.00125 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 51 3S -0.00227 -0.00472 -0.00074 0.00000 -0.00016 52 3PX 0.00038 0.00193 -0.00151 0.00000 0.00059 53 3PY -0.00156 -0.00257 0.00003 0.00000 -0.00039 54 3PZ 0.00000 0.00000 0.00000 -0.01343 0.00000 55 4XX 0.00033 0.00035 0.00020 0.00000 -0.00001 56 4YY -0.00008 -0.00032 0.00008 0.00000 0.00000 57 4ZZ 0.00005 0.00001 0.00002 0.00000 0.00000 58 4XY 0.00029 0.00006 0.00014 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00041 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 61 5 C 1S 0.00030 0.00062 0.00000 0.00000 0.00000 62 2S -0.00349 -0.00524 0.00000 0.00000 0.00016 63 2PX -0.00512 -0.00475 0.00000 0.00000 0.00073 64 2PY 0.00000 0.00000 -0.00245 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00909 0.00000 66 3S -0.00902 -0.00612 0.00000 0.00000 0.00052 67 3PX -0.00612 -0.00050 0.00000 0.00000 0.00077 68 3PY 0.00000 0.00000 -0.00374 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.02940 0.00000 70 4XX 0.00052 0.00077 0.00000 0.00000 0.00007 71 4YY -0.00016 -0.00028 0.00000 0.00000 0.00000 72 4ZZ 0.00011 0.00014 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00030 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.05009 0.02997 0.00740 0.00000 0.00354 77 2S 0.04163 0.02214 0.00742 0.00000 0.00353 78 7 H 1S -0.00366 0.00020 -0.00257 0.00000 0.00000 79 2S -0.01438 0.00049 -0.00848 0.00000 0.00016 80 8 H 1S 0.00015 -0.00004 0.00026 0.00000 0.00000 81 2S 0.00227 -0.00005 0.00256 0.00000 -0.00001 82 9 H 1S 0.00017 0.00028 0.00004 0.00000 0.00000 83 2S 0.00157 0.00277 0.00020 0.00000 -0.00003 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00008 0.00118 28 4XY 0.00000 0.00000 0.00361 29 4XZ 0.00000 0.00000 0.00000 0.00075 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 31 3 C 1S -0.00024 0.00000 -0.00008 0.00000 0.00000 32 2S 0.00286 -0.00034 0.00076 0.00000 0.00000 33 2PX 0.00044 -0.00006 0.00117 0.00000 0.00000 34 2PY 0.00007 -0.00072 0.00197 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00007 0.00285 36 3S 0.00395 -0.00047 0.00001 0.00000 0.00000 37 3PX 0.00031 0.00008 0.00024 0.00000 0.00000 38 3PY 0.00025 -0.00047 0.00003 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 40 4XX -0.00001 0.00001 -0.00002 0.00000 0.00000 41 4YY 0.00004 -0.00006 -0.00016 0.00000 0.00000 42 4ZZ -0.00005 0.00002 -0.00002 0.00000 0.00000 43 4XY -0.00006 -0.00001 -0.00015 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00008 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00034 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S 0.00017 0.00008 0.00042 0.00000 0.00000 52 3PX -0.00022 0.00002 0.00036 0.00000 0.00000 53 3PY 0.00012 -0.00002 0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00024 55 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 66 3S -0.00016 0.00011 0.00000 0.00000 0.00000 67 3PX -0.00028 0.00014 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00030 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00103 -0.00069 0.00374 0.00000 0.00000 77 2S -0.00182 -0.00050 0.00073 0.00000 0.00000 78 7 H 1S 0.00006 0.00000 0.00002 0.00000 0.00000 79 2S 0.00016 0.00002 0.00013 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05219 32 2S -0.01350 0.32404 33 2PX 0.00000 0.00000 0.40544 34 2PY 0.00000 0.00000 0.00000 0.41957 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35752 36 3S -0.03048 0.20633 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07360 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06472 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14125 40 4XX -0.00144 -0.00118 0.00000 0.00000 0.00000 41 4YY -0.00158 0.00169 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01150 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00038 -0.00215 0.00000 0.00000 47 2S -0.00038 0.00838 0.03590 0.00000 0.00000 48 2PX -0.00215 0.03590 0.09313 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00175 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01377 51 3S -0.00030 0.01190 0.02764 0.00000 0.00000 52 3PX -0.00120 0.01894 0.01992 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.01152 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02079 55 4XX -0.00023 0.00353 0.00265 0.00000 0.00000 56 4YY 0.00000 -0.00049 -0.00121 0.00000 0.00000 57 4ZZ 0.00000 -0.00028 -0.00066 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00180 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00201 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00031 -0.00043 -0.00033 0.00000 63 2PX 0.00000 -0.00043 0.00006 -0.00051 0.00000 64 2PY 0.00000 -0.00035 -0.00109 0.00004 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 66 3S 0.00013 -0.00316 -0.00100 -0.00491 0.00000 67 3PX 0.00002 -0.00077 0.00375 -0.00244 0.00000 68 3PY 0.00017 -0.00289 -0.00278 -0.00125 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00372 70 4XX 0.00000 0.00004 0.00014 0.00001 0.00000 71 4YY 0.00000 0.00001 0.00002 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00008 0.00034 0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 6 H 1S 0.00000 -0.00015 -0.00019 -0.00038 0.00000 77 2S 0.00019 -0.00287 -0.00369 -0.00551 0.00000 78 7 H 1S -0.00218 0.03362 0.03565 0.06282 0.00000 79 2S -0.00159 0.01540 0.02221 0.03894 0.00000 80 8 H 1S 0.00000 -0.00011 -0.00038 -0.00007 0.00000 81 2S 0.00014 -0.00210 -0.00639 -0.00166 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00016 0.00050 0.00001 0.00000 36 37 38 39 40 36 3S 0.24063 37 3PX 0.00000 0.04590 38 3PY 0.00000 0.00000 0.04239 39 3PZ 0.00000 0.00000 0.00000 0.17373 40 4XX 0.00004 0.00000 0.00000 0.00000 0.00116 41 4YY 0.00177 0.00000 0.00000 0.00000 -0.00020 42 4ZZ -0.00738 0.00000 0.00000 0.00000 0.00006 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00030 -0.00120 0.00000 0.00000 -0.00023 47 2S 0.01190 0.01894 0.00000 0.00000 0.00353 48 2PX 0.02764 0.01992 0.00000 0.00000 0.00265 49 2PY 0.00000 0.00000 0.01152 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.02079 0.00000 51 3S 0.01032 0.01046 0.00000 0.00000 0.00309 52 3PX 0.01046 0.00425 0.00000 0.00000 0.00084 53 3PY 0.00000 0.00000 0.01407 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.03232 0.00000 55 4XX 0.00309 0.00084 0.00000 0.00000 -0.00006 56 4YY -0.00151 -0.00147 0.00000 0.00000 -0.00001 57 4ZZ -0.00057 -0.00051 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00028 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00151 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 0.00006 -0.00023 0.00000 0.00000 62 2S -0.00167 -0.00159 0.00157 0.00000 0.00005 63 2PX -0.00567 -0.00085 -0.00078 0.00000 0.00010 64 2PY 0.00175 -0.00287 0.00186 0.00000 0.00012 65 2PZ 0.00000 0.00000 0.00000 -0.00328 0.00000 66 3S -0.00227 0.00038 -0.00156 0.00000 0.00033 67 3PX -0.00472 0.00193 -0.00257 0.00000 0.00035 68 3PY -0.00074 -0.00151 0.00003 0.00000 0.00020 69 3PZ 0.00000 0.00000 0.00000 -0.01343 0.00000 70 4XX -0.00016 0.00059 -0.00039 0.00000 -0.00001 71 4YY 0.00017 -0.00022 0.00012 0.00000 0.00001 72 4ZZ 0.00008 0.00002 -0.00002 0.00000 0.00000 73 4XY 0.00042 0.00036 0.00006 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 76 6 H 1S -0.00318 -0.00172 -0.00281 0.00000 0.00002 77 2S -0.01122 -0.00559 -0.00871 0.00000 0.00046 78 7 H 1S 0.04575 0.01539 0.02407 0.00000 0.00002 79 2S 0.03291 0.01360 0.01928 0.00000 0.00016 80 8 H 1S -0.00296 -0.00239 0.00015 0.00000 0.00000 81 2S -0.01217 -0.00833 -0.00017 0.00000 -0.00034 82 9 H 1S 0.00010 0.00021 -0.00007 0.00000 0.00000 83 2S 0.00117 0.00236 -0.00065 0.00000 -0.00002 41 42 43 44 45 41 4YY 0.00108 42 4ZZ -0.00002 0.00095 43 4XY 0.00000 0.00000 0.00141 44 4XZ 0.00000 0.00000 0.00000 0.00061 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00049 -0.00028 0.00000 0.00000 0.00000 48 2PX -0.00121 -0.00066 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00180 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00201 0.00000 51 3S -0.00151 -0.00057 0.00000 0.00000 0.00000 52 3PX -0.00147 -0.00051 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00028 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00151 0.00000 55 4XX -0.00001 -0.00006 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00023 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00008 0.00000 0.00000 63 2PX -0.00002 0.00000 0.00011 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00016 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00007 -0.00002 66 3S -0.00008 0.00005 0.00029 0.00000 0.00000 67 3PX -0.00032 0.00001 0.00006 0.00000 0.00000 68 3PY 0.00008 0.00002 0.00014 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00041 -0.00016 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00002 0.00000 0.00003 0.00000 0.00000 77 2S -0.00047 0.00009 0.00010 0.00000 0.00000 78 7 H 1S 0.00181 -0.00076 0.00376 0.00000 0.00000 79 2S 0.00179 -0.00084 0.00075 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 81 2S 0.00022 0.00006 0.00023 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05219 47 2S -0.01350 0.32404 48 2PX 0.00000 0.00000 0.40544 49 2PY 0.00000 0.00000 0.00000 0.41957 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35752 51 3S -0.03048 0.20633 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07360 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06472 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14125 55 4XX -0.00144 -0.00118 0.00000 0.00000 0.00000 56 4YY -0.00158 0.00169 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01150 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00072 -0.00032 -0.00321 0.00000 62 2S -0.00072 0.01428 0.00467 0.04523 0.00000 63 2PX -0.00023 0.00312 0.00072 0.00886 0.00000 64 2PY -0.00300 0.04101 0.01416 0.08388 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.03120 66 3S -0.00017 0.01289 0.00205 0.03501 0.00000 67 3PX 0.00000 0.00198 0.00723 0.00064 0.00000 68 3PY -0.00087 0.01414 0.00416 0.01069 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.04329 70 4XX 0.00002 -0.00087 0.00008 -0.00184 0.00000 71 4YY -0.00024 0.00286 0.00044 0.00007 0.00000 72 4ZZ 0.00000 -0.00034 -0.00006 -0.00072 0.00000 73 4XY -0.00008 0.00076 0.00117 0.00197 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00285 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00016 0.00050 0.00001 0.00000 78 7 H 1S 0.00000 -0.00011 -0.00038 -0.00007 0.00000 79 2S 0.00014 -0.00210 -0.00639 -0.00166 0.00000 80 8 H 1S -0.00218 0.03362 0.03565 0.06282 0.00000 81 2S -0.00159 0.01540 0.02221 0.03894 0.00000 82 9 H 1S 0.00000 -0.00015 -0.00019 -0.00038 0.00000 83 2S 0.00019 -0.00287 -0.00369 -0.00551 0.00000 51 52 53 54 55 51 3S 0.24063 52 3PX 0.00000 0.04590 53 3PY 0.00000 0.00000 0.04239 54 3PZ 0.00000 0.00000 0.00000 0.17373 55 4XX 0.00004 0.00000 0.00000 0.00000 0.00116 56 4YY 0.00177 0.00000 0.00000 0.00000 -0.00020 57 4ZZ -0.00738 0.00000 0.00000 0.00000 0.00006 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00005 -0.00006 -0.00129 0.00000 0.00001 62 2S 0.00744 0.00081 0.01757 0.00000 -0.00074 63 2PX 0.00353 0.00269 0.00283 0.00000 0.00006 64 2PY 0.02615 0.00745 0.00972 0.00000 -0.00175 65 2PZ 0.00000 0.00000 0.00000 0.04601 0.00000 66 3S -0.01019 -0.00011 0.01013 0.00000 -0.00138 67 3PX 0.00250 0.00610 -0.00013 0.00000 -0.00007 68 3PY 0.00154 0.00285 0.00021 0.00000 -0.00158 69 3PZ 0.00000 0.00000 0.00000 0.07269 0.00000 70 4XX -0.00272 -0.00037 -0.00156 0.00000 0.00003 71 4YY 0.00395 0.00031 0.00025 0.00000 -0.00001 72 4ZZ -0.00047 0.00008 -0.00047 0.00000 0.00001 73 4XY 0.00001 0.00024 0.00003 0.00000 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00188 0.00000 76 6 H 1S 0.00010 0.00021 -0.00007 0.00000 0.00000 77 2S 0.00117 0.00236 -0.00065 0.00000 -0.00002 78 7 H 1S -0.00296 -0.00239 0.00015 0.00000 0.00000 79 2S -0.01217 -0.00833 -0.00017 0.00000 -0.00034 80 8 H 1S 0.04575 0.01539 0.02407 0.00000 0.00002 81 2S 0.03291 0.01360 0.01928 0.00000 0.00016 82 9 H 1S -0.00318 -0.00172 -0.00281 0.00000 0.00002 83 2S -0.01122 -0.00559 -0.00871 0.00000 0.00046 56 57 58 59 60 56 4YY 0.00108 57 4ZZ -0.00002 0.00095 58 4XY 0.00000 0.00000 0.00141 59 4XZ 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 61 5 C 1S -0.00021 0.00000 -0.00008 0.00000 0.00000 62 2S 0.00266 -0.00041 0.00088 0.00000 0.00000 63 2PX 0.00113 -0.00010 0.00058 0.00000 0.00000 64 2PY 0.00245 -0.00092 0.00091 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00031 0.00257 66 3S 0.00153 -0.00051 0.00048 0.00000 0.00000 67 3PX -0.00006 -0.00005 0.00016 0.00000 0.00000 68 3PY 0.00094 -0.00050 0.00008 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00025 0.00156 70 4XX -0.00005 0.00001 0.00001 0.00000 0.00000 71 4YY 0.00004 -0.00005 -0.00006 0.00000 0.00000 72 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 73 4XY -0.00016 -0.00002 -0.00015 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00009 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 79 2S 0.00022 0.00006 0.00023 0.00000 0.00000 80 8 H 1S 0.00181 -0.00076 0.00376 0.00000 0.00000 81 2S 0.00179 -0.00084 0.00075 0.00000 0.00000 82 9 H 1S -0.00002 0.00000 0.00003 0.00000 0.00000 83 2S -0.00047 0.00009 0.00010 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05168 62 2S -0.01450 0.33800 63 2PX 0.00000 0.00000 0.37150 64 2PY 0.00000 0.00000 0.00000 0.40740 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39212 66 3S -0.02665 0.20245 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.04827 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05682 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.15183 70 4XX -0.00152 0.00148 0.00000 0.00000 0.00000 71 4YY -0.00137 -0.00187 0.00000 0.00000 0.00000 72 4ZZ -0.00086 -0.01257 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00019 0.00076 0.00005 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 0.00026 0.00019 0.00038 0.00000 80 8 H 1S 0.00000 -0.00021 0.00001 -0.00053 0.00000 81 2S 0.00024 -0.00392 0.00001 -0.00799 0.00000 82 9 H 1S -0.00233 0.03728 0.07593 0.02289 0.00000 83 2S -0.00176 0.01992 0.04318 0.01441 0.00000 66 67 68 69 70 66 3S 0.22369 67 3PX 0.00000 0.02913 68 3PY 0.00000 0.00000 0.03366 69 3PZ 0.00000 0.00000 0.00000 0.18478 70 4XX 0.00071 0.00000 0.00000 0.00000 0.00235 71 4YY -0.00191 0.00000 0.00000 0.00000 -0.00031 72 4ZZ -0.00664 0.00000 0.00000 0.00000 -0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00017 0.00028 0.00004 0.00000 0.00000 77 2S 0.00157 0.00277 0.00020 0.00000 -0.00003 78 7 H 1S 0.00015 -0.00004 0.00026 0.00000 0.00000 79 2S 0.00227 -0.00005 0.00256 0.00000 -0.00001 80 8 H 1S -0.00366 0.00020 -0.00257 0.00000 0.00000 81 2S -0.01438 0.00049 -0.00848 0.00000 0.00016 82 9 H 1S 0.05009 0.02997 0.00740 0.00000 0.00354 83 2S 0.04163 0.02214 0.00742 0.00000 0.00353 71 72 73 74 75 71 4YY 0.00110 72 4ZZ 0.00008 0.00118 73 4XY 0.00000 0.00000 0.00361 74 4XZ 0.00000 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00006 0.00000 0.00002 0.00000 0.00000 81 2S 0.00016 0.00002 0.00013 0.00000 0.00000 82 9 H 1S -0.00103 -0.00069 0.00374 0.00000 0.00000 83 2S -0.00182 -0.00050 0.00073 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21487 77 2S 0.10200 0.12742 78 7 H 1S 0.00000 -0.00016 0.21372 79 2S -0.00007 -0.00031 0.10653 0.14027 80 8 H 1S 0.00000 0.00000 0.00000 -0.00027 0.21372 81 2S 0.00000 -0.00012 -0.00027 -0.00153 0.10653 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00016 0.00000 -0.00012 -0.00016 81 82 83 81 2S 0.14027 82 9 H 1S -0.00007 0.21487 83 2S -0.00031 0.10200 0.12742 Gross orbital populations: 1 1 1 O 1S 1.99233 2 2S 0.91264 3 2PX 0.84973 4 2PY 1.04081 5 2PZ 1.02295 6 3S 0.95889 7 3PX 0.37805 8 3PY 0.57068 9 3PZ 0.64293 10 4XX 0.01193 11 4YY -0.00321 12 4ZZ -0.01081 13 4XY 0.01349 14 4XZ 0.00827 15 4YZ 0.00544 16 2 C 1S 1.99171 17 2S 0.71070 18 2PX 0.66659 19 2PY 0.72620 20 2PZ 0.63931 21 3S 0.45438 22 3PX 0.12461 23 3PY 0.13911 24 3PZ 0.43300 25 4XX 0.01641 26 4YY 0.00308 27 4ZZ -0.02599 28 4XY 0.02654 29 4XZ 0.00556 30 4YZ 0.00977 31 3 C 1S 1.99181 32 2S 0.70382 33 2PX 0.73172 34 2PY 0.75741 35 2PZ 0.60571 36 3S 0.52411 37 3PX 0.19757 38 3PY 0.19575 39 3PZ 0.45701 40 4XX 0.00398 41 4YY 0.01065 42 4ZZ -0.02472 43 4XY 0.01205 44 4XZ 0.00508 45 4YZ 0.00476 46 4 C 1S 1.99181 47 2S 0.70382 48 2PX 0.73172 49 2PY 0.75742 50 2PZ 0.60571 51 3S 0.52411 52 3PX 0.19757 53 3PY 0.19575 54 3PZ 0.45701 55 4XX 0.00398 56 4YY 0.01065 57 4ZZ -0.02472 58 4XY 0.01205 59 4XZ 0.00508 60 4YZ 0.00476 61 5 C 1S 1.99171 62 2S 0.71070 63 2PX 0.66659 64 2PY 0.72620 65 2PZ 0.63931 66 3S 0.45438 67 3PX 0.12461 68 3PY 0.13911 69 3PZ 0.43300 70 4XX 0.01641 71 4YY 0.00308 72 4ZZ -0.02599 73 4XY 0.02654 74 4XZ 0.00556 75 4YZ 0.00977 76 6 H 1S 0.52961 77 2S 0.31587 78 7 H 1S 0.52784 79 2S 0.33192 80 8 H 1S 0.52784 81 2S 0.33192 82 9 H 1S 0.52961 83 2S 0.31587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.940037 0.321197 -0.057772 -0.057772 0.321197 -0.039800 2 C 0.321197 4.828810 0.593548 -0.054599 -0.115351 0.375669 3 C -0.057772 0.593548 4.909811 0.501258 -0.054599 -0.045608 4 C -0.057772 -0.054599 0.501258 4.909811 0.593549 0.003756 5 C 0.321197 -0.115351 -0.054599 0.593549 4.828810 0.006003 6 H -0.039800 0.375669 -0.045608 0.003756 0.006003 0.546293 7 H 0.003409 -0.040233 0.362557 -0.036229 0.005941 -0.000547 8 H 0.003409 0.005941 -0.036229 0.362557 -0.040233 -0.000120 9 H -0.039800 0.006003 0.003756 -0.045608 0.375669 -0.000166 7 8 9 1 O 0.003409 0.003409 -0.039800 2 C -0.040233 0.005941 0.006003 3 C 0.362557 -0.036229 0.003756 4 C -0.036229 0.362557 -0.045608 5 C 0.005941 -0.040233 0.375669 6 H -0.000547 -0.000120 -0.000166 7 H 0.567044 -0.002064 -0.000120 8 H -0.002064 0.567045 -0.000547 9 H -0.000120 -0.000547 0.546293 Mulliken atomic charges: 1 1 O -0.394106 2 C 0.079014 3 C -0.176723 4 C -0.176723 5 C 0.079014 6 H 0.154520 7 H 0.140242 8 H 0.140242 9 H 0.154520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.394106 2 C 0.233534 3 C -0.036481 4 C -0.036481 5 C 0.233534 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431559 2 C 0.149422 3 C -0.066096 4 C -0.066095 5 C 0.149421 6 H 0.070268 7 H 0.062185 8 H 0.062184 9 H 0.070268 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431559 2 C 0.219690 3 C -0.003911 4 C -0.003910 5 C 0.219690 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 290.1678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.6323 Z= 0.0003 Tot= 0.6323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7006 YY= -27.6212 ZZ= -31.0425 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7542 YY= -0.1665 ZZ= -3.5877 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4148 ZZZ= -0.0007 XYY= 0.0000 XXY= -4.1137 XXZ= 0.0009 XZZ= 0.0000 YZZ= -3.0028 YYZ= -0.0003 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.1990 YYYY= -161.5968 ZZZZ= -30.3720 XXXY= -0.0001 XXXZ= 0.0012 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0005 XXYY= -47.5579 XXZZ= -38.9401 YYZZ= -34.6290 XXYZ= -0.0008 YYXZ= -0.0013 ZZXY= 0.0000 N-N= 1.607019599293D+02 E-N=-8.570229527641D+02 KE= 2.278880456208D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21138 29.02642 2 (A)--O -10.23163 15.88212 3 (A)--O -10.23162 15.88065 4 (A)--O -10.18441 15.87544 5 (A)--O -10.18400 15.88404 6 (A)--O -1.10334 2.49299 7 (A)--O -0.79268 1.77710 8 (A)--O -0.73936 1.78911 9 (A)--O -0.59315 1.66294 10 (A)--O -0.56552 1.46577 11 (A)--O -0.53654 1.28901 12 (A)--O -0.44175 1.63708 13 (A)--O -0.44173 1.57037 14 (A)--O -0.40764 1.35498 15 (A)--O -0.39336 1.51280 16 (A)--O -0.36677 2.11047 17 (A)--O -0.27348 1.51512 18 (A)--O -0.22444 1.21762 19 (A)--V 0.01968 1.75228 20 (A)--V 0.07853 1.45428 21 (A)--V 0.11755 0.99784 22 (A)--V 0.14138 1.60963 23 (A)--V 0.15503 1.08676 24 (A)--V 0.16641 1.06152 25 (A)--V 0.19601 1.47047 26 (A)--V 0.20562 1.98042 27 (A)--V 0.31420 1.45826 28 (A)--V 0.37861 1.30970 29 (A)--V 0.43331 2.55028 30 (A)--V 0.51526 1.61414 31 (A)--V 0.53359 1.99439 32 (A)--V 0.58142 2.39613 33 (A)--V 0.58184 2.94561 34 (A)--V 0.58518 1.97526 35 (A)--V 0.59282 2.12754 36 (A)--V 0.61486 2.12252 37 (A)--V 0.62910 2.23343 38 (A)--V 0.67563 1.98083 39 (A)--V 0.67949 2.23157 40 (A)--V 0.80096 2.48683 41 (A)--V 0.82840 2.70099 42 (A)--V 0.84199 2.87379 43 (A)--V 0.90760 2.44365 44 (A)--V 0.90840 2.49216 45 (A)--V 0.98222 3.51121 46 (A)--V 0.98775 2.20395 47 (A)--V 1.01646 2.66919 48 (A)--V 1.03542 2.63276 49 (A)--V 1.13406 2.48861 50 (A)--V 1.13863 2.28526 51 (A)--V 1.34881 2.50587 52 (A)--V 1.37560 2.53153 53 (A)--V 1.38531 2.78033 54 (A)--V 1.39395 2.53191 55 (A)--V 1.53563 2.65512 56 (A)--V 1.55400 2.78094 57 (A)--V 1.56615 2.73158 58 (A)--V 1.57395 2.97527 59 (A)--V 1.68071 2.85742 60 (A)--V 1.84157 3.26909 61 (A)--V 1.93140 3.48301 62 (A)--V 2.01363 3.61890 63 (A)--V 2.05467 3.63852 64 (A)--V 2.08621 3.92599 65 (A)--V 2.19761 3.40320 66 (A)--V 2.21963 3.83892 67 (A)--V 2.26002 3.59922 68 (A)--V 2.26050 3.49326 69 (A)--V 2.32023 3.55803 70 (A)--V 2.39886 3.63275 71 (A)--V 2.57393 3.82442 72 (A)--V 2.62508 4.47581 73 (A)--V 2.62904 4.30860 74 (A)--V 2.70322 4.73689 75 (A)--V 2.78271 4.68179 76 (A)--V 2.93208 4.47508 77 (A)--V 2.94826 4.73096 78 (A)--V 3.10094 4.82284 79 (A)--V 3.93780 10.68678 80 (A)--V 4.14802 10.15983 81 (A)--V 4.14939 10.50765 82 (A)--V 4.28764 9.95614 83 (A)--V 4.46256 10.21974 Total kinetic energy from orbitals= 2.278880456208D+02 Exact polarizability: 48.649 0.000 45.225 0.000 -0.002 17.188 Approx polarizability: 73.550 0.000 79.117 0.002 -0.003 25.188 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050490 -0.000050703 -0.000038356 2 6 0.000010692 -0.000002894 0.000217682 3 6 0.000018232 0.000043123 -0.000136190 4 6 -0.000125622 -0.000062613 0.000054787 5 6 0.000212027 0.000070675 -0.000048836 6 1 -0.000014105 0.000000051 -0.000025090 7 1 -0.000037192 0.000004814 0.000025548 8 1 0.000014441 -0.000010276 -0.000042756 9 1 -0.000027983 0.000007823 -0.000006788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217682 RMS 0.000075962 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000050( 1) -0.000051( 10) -0.000038( 19) 2 C 0.000011( 2) -0.000003( 11) 0.000218( 20) 3 C 0.000018( 3) 0.000043( 12) -0.000136( 21) 4 C -0.000126( 4) -0.000063( 13) 0.000055( 22) 5 C 0.000212( 5) 0.000071( 14) -0.000049( 23) 6 H -0.000014( 6) 0.000000( 15) -0.000025( 24) 7 H -0.000037( 7) 0.000005( 16) 0.000026( 25) 8 H 0.000014( 8) -0.000010( 17) -0.000043( 26) 9 H -0.000028( 9) 0.000008( 18) -0.000007( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000217682 RMS 0.000075962 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7019599293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 160.7019599293 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) = -230.020668455 A.U. after 9 cycles Convg = 0.4508D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21140 -10.23286 -10.23041 -10.18551 -10.18293 Alpha occ. eigenvalues -- -1.10335 -0.79270 -0.73937 -0.59318 -0.56555 Alpha occ. eigenvalues -- -0.53656 -0.44176 -0.44173 -0.40766 -0.39332 Alpha occ. eigenvalues -- -0.36676 -0.27351 -0.22443 Alpha virt. eigenvalues -- 0.01965 0.07856 0.11706 0.14023 0.15612 Alpha virt. eigenvalues -- 0.16660 0.19622 0.20568 0.31418 0.37862 Alpha virt. eigenvalues -- 0.43327 0.51522 0.53349 0.58132 0.58186 Alpha virt. eigenvalues -- 0.58525 0.59292 0.61481 0.62909 0.67565 Alpha virt. eigenvalues -- 0.67954 0.80080 0.82797 0.84245 0.90621 Alpha virt. eigenvalues -- 0.90986 0.98222 0.98775 1.01644 1.03544 Alpha virt. eigenvalues -- 1.13380 1.13891 1.34879 1.37558 1.38530 Alpha virt. eigenvalues -- 1.39395 1.53562 1.55400 1.56614 1.57394 Alpha virt. eigenvalues -- 1.68070 1.84156 1.93139 2.01362 2.05465 Alpha virt. eigenvalues -- 2.08621 2.19760 2.21962 2.26001 2.26048 Alpha virt. eigenvalues -- 2.32023 2.39885 2.57393 2.62507 2.62903 Alpha virt. eigenvalues -- 2.70320 2.78272 2.93204 2.94829 3.10094 Alpha virt. eigenvalues -- 3.93779 4.14736 4.15002 4.28763 4.46256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.940044 0.320723 -0.057462 -0.058072 0.321636 -0.039210 2 C 0.320723 4.824215 0.595541 -0.054184 -0.115349 0.376194 3 C -0.057462 0.595541 4.905367 0.501210 -0.055017 -0.044168 4 C -0.058072 -0.054184 0.501210 4.914481 0.591474 0.003703 5 C 0.321636 -0.115349 -0.055017 0.591474 4.833641 0.005965 6 H -0.039210 0.376194 -0.044168 0.003703 0.005965 0.534245 7 H 0.003364 -0.038897 0.363475 -0.036422 0.005901 -0.000541 8 H 0.003455 0.005981 -0.036025 0.361557 -0.041605 -0.000120 9 H -0.040395 0.006039 0.003813 -0.047098 0.374982 -0.000166 7 8 9 1 O 0.003364 0.003455 -0.040395 2 C -0.038897 0.005981 0.006039 3 C 0.363475 -0.036025 0.003813 4 C -0.036422 0.361557 -0.047098 5 C 0.005901 -0.041605 0.374982 6 H -0.000541 -0.000120 -0.000166 7 H 0.558581 -0.002064 -0.000120 8 H -0.002064 0.575655 -0.000554 9 H -0.000120 -0.000554 0.558679 Mulliken atomic charges: 1 1 O -0.394085 2 C 0.079736 3 C -0.176735 4 C -0.176649 5 C 0.078372 6 H 0.164098 7 H 0.146723 8 H 0.133720 9 H 0.144821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.394085 2 C 0.243833 3 C -0.030012 4 C -0.042929 5 C 0.223193 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431471 2 C 0.153676 3 C -0.071595 4 C -0.060597 5 C 0.145132 6 H 0.077705 7 H 0.067264 8 H 0.057122 9 H 0.062764 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431471 2 C 0.231381 3 C -0.004331 4 C -0.003475 5 C 0.207895 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 290.1694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2337 Y= 0.6323 Z= 0.0003 Tot= 0.6741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7021 YY= -27.6217 ZZ= -31.0426 XY= 0.0015 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7534 YY= -0.1662 ZZ= -3.5871 XY= 0.0015 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0759 YYY= 1.4142 ZZZ= -0.0007 XYY= -0.3834 XXY= -4.1127 XXZ= 0.0009 XZZ= -0.1248 YZZ= -3.0027 YYZ= -0.0002 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.2146 YYYY= -161.6004 ZZZZ= -30.3723 XXXY= 0.2240 XXXZ= 0.0011 YYYX= -0.2777 YYYZ= -0.0005 ZZZX= 0.0001 ZZZY= 0.0005 XXYY= -47.5618 XXZZ= -38.9411 YYZZ= -34.6294 XXYZ= -0.0007 YYXZ= -0.0014 ZZXY= 0.0056 N-N= 1.607019599293D+02 E-N=-8.570227314462D+02 KE= 2.278880441889D+02 Exact polarizability: 48.653 -0.026 45.224 0.000 -0.002 17.187 Approx polarizability: 73.564 -0.009 79.115 0.002 -0.003 25.189 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000632364 -0.000062019 0.000050694 2 6 -0.000377682 0.000291967 0.000003010 3 6 0.000063783 0.000093634 -0.000043162 4 6 -0.000201112 -0.000211457 0.000062424 5 6 -0.000034710 -0.000029948 -0.000070289 6 1 -0.000005969 0.000065786 -0.000000127 7 1 -0.000087281 -0.000141559 -0.000004833 8 1 0.000011083 0.000121573 0.000010318 9 1 -0.000000477 -0.000127977 -0.000008034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632364 RMS 0.000173044 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7019599293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 160.7019599293 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) = -230.020668452 A.U. after 9 cycles Convg = 0.4508D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21140 -10.23286 -10.23041 -10.18551 -10.18293 Alpha occ. eigenvalues -- -1.10335 -0.79270 -0.73937 -0.59318 -0.56555 Alpha occ. eigenvalues -- -0.53656 -0.44176 -0.44173 -0.40766 -0.39332 Alpha occ. eigenvalues -- -0.36676 -0.27351 -0.22443 Alpha virt. eigenvalues -- 0.01965 0.07856 0.11706 0.14023 0.15612 Alpha virt. eigenvalues -- 0.16660 0.19622 0.20568 0.31418 0.37862 Alpha virt. eigenvalues -- 0.43327 0.51522 0.53349 0.58132 0.58186 Alpha virt. eigenvalues -- 0.58525 0.59292 0.61481 0.62909 0.67565 Alpha virt. eigenvalues -- 0.67954 0.80080 0.82797 0.84245 0.90621 Alpha virt. eigenvalues -- 0.90986 0.98222 0.98775 1.01644 1.03544 Alpha virt. eigenvalues -- 1.13380 1.13891 1.34879 1.37558 1.38530 Alpha virt. eigenvalues -- 1.39395 1.53562 1.55400 1.56614 1.57394 Alpha virt. eigenvalues -- 1.68070 1.84156 1.93139 2.01362 2.05465 Alpha virt. eigenvalues -- 2.08621 2.19760 2.21962 2.26001 2.26048 Alpha virt. eigenvalues -- 2.32023 2.39885 2.57393 2.62507 2.62903 Alpha virt. eigenvalues -- 2.70320 2.78272 2.93204 2.94829 3.10094 Alpha virt. eigenvalues -- 3.93779 4.14736 4.15002 4.28763 4.46256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.940044 0.321636 -0.058072 -0.057462 0.320723 -0.040395 2 C 0.321636 4.833640 0.591474 -0.055017 -0.115349 0.374982 3 C -0.058072 0.591474 4.914481 0.501210 -0.054184 -0.047098 4 C -0.057462 -0.055017 0.501210 4.905367 0.595541 0.003813 5 C 0.320723 -0.115349 -0.054184 0.595541 4.824216 0.006039 6 H -0.040395 0.374982 -0.047098 0.003813 0.006039 0.558679 7 H 0.003455 -0.041605 0.361557 -0.036025 0.005981 -0.000554 8 H 0.003364 0.005901 -0.036422 0.363475 -0.038897 -0.000120 9 H -0.039210 0.005965 0.003703 -0.044168 0.376194 -0.000166 7 8 9 1 O 0.003455 0.003364 -0.039210 2 C -0.041605 0.005901 0.005965 3 C 0.361557 -0.036422 0.003703 4 C -0.036025 0.363475 -0.044168 5 C 0.005981 -0.038897 0.376194 6 H -0.000554 -0.000120 -0.000166 7 H 0.575655 -0.002064 -0.000120 8 H -0.002064 0.558581 -0.000541 9 H -0.000120 -0.000541 0.534244 Mulliken atomic charges: 1 1 O -0.394085 2 C 0.078372 3 C -0.176649 4 C -0.176735 5 C 0.079735 6 H 0.144821 7 H 0.133720 8 H 0.146723 9 H 0.164098 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.394085 2 C 0.223193 3 C -0.042929 4 C -0.030012 5 C 0.243833 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431471 2 C 0.145132 3 C -0.060598 4 C -0.071594 5 C 0.153676 6 H 0.062764 7 H 0.057122 8 H 0.067264 9 H 0.077705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431471 2 C 0.207896 3 C -0.003476 4 C -0.004330 5 C 0.231381 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 290.1694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2337 Y= 0.6323 Z= 0.0003 Tot= 0.6741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7021 YY= -27.6217 ZZ= -31.0426 XY= -0.0015 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7534 YY= -0.1662 ZZ= -3.5871 XY= -0.0015 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0760 YYY= 1.4142 ZZZ= -0.0007 XYY= 0.3834 XXY= -4.1127 XXZ= 0.0009 XZZ= 0.1248 YZZ= -3.0027 YYZ= -0.0003 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.2146 YYYY= -161.6004 ZZZZ= -30.3723 XXXY= -0.2241 XXXZ= 0.0013 YYYX= 0.2778 YYYZ= -0.0007 ZZZX= 0.0001 ZZZY= 0.0005 XXYY= -47.5618 XXZZ= -38.9411 YYZZ= -34.6294 XXYZ= -0.0009 YYXZ= -0.0013 ZZXY= -0.0057 N-N= 1.607019599293D+02 E-N=-8.570227312887D+02 KE= 2.278880441727D+02 Exact polarizability: 48.653 0.026 45.224 0.000 -0.002 17.187 Approx polarizability: 73.564 0.009 79.115 0.002 -0.003 25.189 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000632061 -0.000062013 0.000050709 2 6 0.000034325 -0.000029843 0.000002761 3 6 0.000201290 -0.000211866 -0.000043067 4 6 -0.000063604 0.000094045 0.000062781 5 6 0.000377291 0.000291857 -0.000071036 6 1 0.000000527 -0.000127943 0.000000029 7 1 -0.000011077 0.000121572 -0.000004797 8 1 0.000087290 -0.000141559 0.000010236 9 1 0.000006018 0.000065750 -0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632061 RMS 0.000173006 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7019599293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 160.7019599293 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) = -230.020192328 A.U. after 9 cycles Convg = 0.2071D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21112 -10.23200 -10.23199 -10.18583 -10.18542 Alpha occ. eigenvalues -- -1.10305 -0.79377 -0.73950 -0.59413 -0.56588 Alpha occ. eigenvalues -- -0.53755 -0.44182 -0.44144 -0.40923 -0.39460 Alpha occ. eigenvalues -- -0.36647 -0.27452 -0.22493 Alpha virt. eigenvalues -- 0.01943 0.07717 0.11524 0.14151 0.15623 Alpha virt. eigenvalues -- 0.16208 0.19540 0.20468 0.31195 0.37900 Alpha virt. eigenvalues -- 0.43227 0.51447 0.53306 0.57953 0.58203 Alpha virt. eigenvalues -- 0.58486 0.59075 0.61338 0.62977 0.67558 Alpha virt. eigenvalues -- 0.67793 0.80030 0.82720 0.84004 0.90569 Alpha virt. eigenvalues -- 0.90701 0.98353 0.98682 1.01925 1.03554 Alpha virt. eigenvalues -- 1.13187 1.13764 1.34823 1.37545 1.38558 Alpha virt. eigenvalues -- 1.39306 1.53562 1.55351 1.56591 1.57382 Alpha virt. eigenvalues -- 1.68115 1.84080 1.93049 2.01301 2.05369 Alpha virt. eigenvalues -- 2.08602 2.19692 2.21874 2.25940 2.25976 Alpha virt. eigenvalues -- 2.31921 2.39911 2.57359 2.62567 2.62783 Alpha virt. eigenvalues -- 2.70250 2.78200 2.93222 2.94741 3.10067 Alpha virt. eigenvalues -- 3.93840 4.14752 4.14855 4.28732 4.46123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.930024 0.322704 -0.057626 -0.057627 0.322704 -0.039111 2 C 0.322704 4.824211 0.592334 -0.054643 -0.114754 0.376597 3 C -0.057626 0.592334 4.916717 0.500244 -0.054643 -0.046163 4 C -0.057627 -0.054643 0.500244 4.916717 0.592334 0.003671 5 C 0.322704 -0.114754 -0.054643 0.592334 4.824212 0.006021 6 H -0.039111 0.376597 -0.046163 0.003671 0.006021 0.540578 7 H 0.003450 -0.040362 0.361350 -0.037522 0.006046 -0.000534 8 H 0.003450 0.006046 -0.037522 0.361350 -0.040362 -0.000120 9 H -0.039111 0.006021 0.003671 -0.046163 0.376597 -0.000162 7 8 9 1 O 0.003450 0.003450 -0.039111 2 C -0.040362 0.006046 0.006021 3 C 0.361350 -0.037522 0.003671 4 C -0.037522 0.361350 -0.046163 5 C 0.006046 -0.040362 0.376597 6 H -0.000534 -0.000120 -0.000162 7 H 0.578083 -0.002116 -0.000120 8 H -0.002116 0.578083 -0.000534 9 H -0.000120 -0.000534 0.540578 Mulliken atomic charges: 1 1 O -0.388856 2 C 0.081846 3 C -0.178363 4 C -0.178363 5 C 0.081845 6 H 0.159221 7 H 0.131725 8 H 0.131725 9 H 0.159221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.388856 2 C 0.241067 3 C -0.046638 4 C -0.046638 5 C 0.241066 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.425023 2 C 0.151497 3 C -0.068884 4 C -0.068883 5 C 0.151496 6 H 0.074105 7 H 0.055794 8 H 0.055793 9 H 0.074105 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.425023 2 C 0.225602 3 C -0.013090 4 C -0.013090 5 C 0.225601 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 290.2407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4148 Z= 0.0003 Tot= 0.4148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6632 YY= -27.7515 ZZ= -31.0476 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8243 YY= -0.2641 ZZ= -3.5602 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6258 ZZZ= -0.0007 XYY= 0.0000 XXY= -4.5458 XXZ= 0.0009 XZZ= 0.0000 YZZ= -3.1200 YYZ= -0.0003 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.7810 YYYY= -162.5500 ZZZZ= -30.3840 XXXY= -0.0001 XXXZ= 0.0013 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= 0.0002 ZZZY= 0.0005 XXYY= -47.8284 XXZZ= -38.9138 YYZZ= -34.7067 XXYZ= -0.0008 YYXZ= -0.0013 ZZXY= 0.0000 N-N= 1.607019599293D+02 E-N=-8.569995216086D+02 KE= 2.278857791890D+02 Exact polarizability: 48.622 0.000 45.313 0.000 -0.002 17.184 Approx polarizability: 73.520 0.000 79.240 0.002 -0.003 25.181 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000148 0.001466420 0.000050986 2 6 0.000010806 -0.000625095 0.000002825 3 6 0.000289849 0.000055019 -0.000042959 4 6 -0.000289671 0.000055425 0.000062427 5 6 -0.000011191 -0.000625203 -0.000070964 6 1 0.000065967 -0.000118248 -0.000000048 7 1 -0.000197207 -0.000045018 -0.000004897 8 1 0.000197215 -0.000045015 0.000010378 9 1 -0.000065917 -0.000118284 -0.000007749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466420 RMS 0.000346322 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7019599293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 160.7019599293 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) = -230.021132352 A.U. after 9 cycles Convg = 0.2037D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21166 -10.23128 -10.23126 -10.18301 -10.18260 Alpha occ. eigenvalues -- -1.10364 -0.79160 -0.73924 -0.59220 -0.56522 Alpha occ. eigenvalues -- -0.53552 -0.44208 -0.44172 -0.40599 -0.39213 Alpha occ. eigenvalues -- -0.36707 -0.27246 -0.22396 Alpha virt. eigenvalues -- 0.01993 0.07989 0.11915 0.14174 0.15311 Alpha virt. eigenvalues -- 0.17142 0.19676 0.20656 0.31644 0.37819 Alpha virt. eigenvalues -- 0.43436 0.51604 0.53406 0.58141 0.58329 Alpha virt. eigenvalues -- 0.58545 0.59512 0.61637 0.62843 0.67568 Alpha virt. eigenvalues -- 0.68108 0.80144 0.82947 0.84407 0.90953 Alpha virt. eigenvalues -- 0.90987 0.98091 0.98862 1.01376 1.03528 Alpha virt. eigenvalues -- 1.13627 1.13962 1.34936 1.37573 1.38501 Alpha virt. eigenvalues -- 1.39483 1.53567 1.55448 1.56638 1.57405 Alpha virt. eigenvalues -- 1.68026 1.84231 1.93231 2.01423 2.05563 Alpha virt. eigenvalues -- 2.08639 2.19827 2.22050 2.26062 2.26122 Alpha virt. eigenvalues -- 2.32124 2.39859 2.57427 2.62448 2.63024 Alpha virt. eigenvalues -- 2.70392 2.78341 2.93192 2.94910 3.10121 Alpha virt. eigenvalues -- 3.93717 4.14850 4.15022 4.28796 4.46388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.950137 0.319644 -0.057909 -0.057909 0.319644 -0.040502 2 C 0.319644 4.833622 0.594604 -0.054545 -0.115937 0.374693 3 C -0.057909 0.594604 4.903141 0.502246 -0.054545 -0.045044 4 C -0.057909 -0.054545 0.502246 4.903141 0.594604 0.003842 5 C 0.319644 -0.115937 -0.054545 0.594604 4.833622 0.005986 6 H -0.040502 0.374693 -0.045044 0.003842 0.005986 0.552079 7 H 0.003369 -0.040105 0.363633 -0.034976 0.005840 -0.000561 8 H 0.003369 0.005840 -0.034976 0.363633 -0.040105 -0.000120 9 H -0.040502 0.005986 0.003842 -0.045043 0.374693 -0.000171 7 8 9 1 O 0.003369 0.003369 -0.040502 2 C -0.040105 0.005840 0.005986 3 C 0.363633 -0.034976 0.003842 4 C -0.034976 0.363633 -0.045043 5 C 0.005840 -0.040105 0.374693 6 H -0.000561 -0.000120 -0.000171 7 H 0.556266 -0.002014 -0.000120 8 H -0.002014 0.556266 -0.000561 9 H -0.000120 -0.000561 0.552079 Mulliken atomic charges: 1 1 O -0.399342 2 C 0.076198 3 C -0.174993 4 C -0.174993 5 C 0.076198 6 H 0.149798 7 H 0.148668 8 H 0.148668 9 H 0.149798 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.399342 2 C 0.225996 3 C -0.026325 4 C -0.026325 5 C 0.225996 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.438125 2 C 0.147401 3 C -0.063314 4 C -0.063313 5 C 0.147401 6 H 0.066425 7 H 0.068550 8 H 0.068549 9 H 0.066426 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.438125 2 C 0.213827 3 C 0.005236 4 C 0.005236 5 C 0.213826 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 290.0973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.8493 Z= 0.0002 Tot= 0.8493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7392 YY= -27.4928 ZZ= -31.0376 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6840 YY= -0.0696 ZZ= -3.6144 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1995 ZZZ= -0.0007 XYY= 0.0000 XXY= -3.6831 XXZ= 0.0009 XZZ= 0.0000 YZZ= -2.8859 YYZ= -0.0003 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.6265 YYYY= -160.6597 ZZZZ= -30.3606 XXXY= -0.0001 XXXZ= 0.0011 YYYX= 0.0001 YYYZ= -0.0007 ZZZX= 0.0001 ZZZY= 0.0005 XXYY= -47.2948 XXZZ= -38.9675 YYZZ= -34.5525 XXYZ= -0.0008 YYXZ= -0.0014 ZZXY= 0.0000 N-N= 1.607019599293D+02 E-N=-8.570460629298D+02 KE= 2.278902954248D+02 Exact polarizability: 48.674 0.000 45.137 0.000 -0.002 17.191 Approx polarizability: 73.578 0.000 78.999 0.002 -0.003 25.196 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000155 -0.001622574 0.000050416 2 6 -0.000345976 0.000903088 0.000002958 3 6 -0.000058470 -0.000185889 -0.000043275 4 6 0.000058651 -0.000185475 0.000062790 5 6 0.000345584 0.000902981 -0.000070386 6 1 -0.000049222 0.000056248 -0.000000053 7 1 0.000102635 0.000037704 -0.000004729 8 1 -0.000102628 0.000037702 0.000010174 9 1 0.000049271 0.000056214 -0.000007894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622574 RMS 0.000413979 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7019599293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 160.7019599293 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) = -230.020612093 A.U. after 8 cycles Convg = 0.4141D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21138 -10.23163 -10.23162 -10.18441 -10.18400 Alpha occ. eigenvalues -- -1.10334 -0.79268 -0.73936 -0.59316 -0.56552 Alpha occ. eigenvalues -- -0.53654 -0.44175 -0.44173 -0.40764 -0.39336 Alpha occ. eigenvalues -- -0.36677 -0.27348 -0.22444 Alpha virt. eigenvalues -- 0.01968 0.07853 0.11755 0.14138 0.15503 Alpha virt. eigenvalues -- 0.16641 0.19600 0.20562 0.31420 0.37860 Alpha virt. eigenvalues -- 0.43331 0.51514 0.53368 0.58122 0.58185 Alpha virt. eigenvalues -- 0.58534 0.59276 0.61491 0.62912 0.67564 Alpha virt. eigenvalues -- 0.67949 0.80096 0.82840 0.84199 0.90760 Alpha virt. eigenvalues -- 0.90840 0.98220 0.98777 1.01647 1.03542 Alpha virt. eigenvalues -- 1.13407 1.13863 1.34881 1.37560 1.38531 Alpha virt. eigenvalues -- 1.39395 1.53563 1.55400 1.56614 1.57395 Alpha virt. eigenvalues -- 1.68071 1.84157 1.93140 2.01362 2.05467 Alpha virt. eigenvalues -- 2.08621 2.19761 2.21963 2.26001 2.26050 Alpha virt. eigenvalues -- 2.32023 2.39886 2.57393 2.62508 2.62904 Alpha virt. eigenvalues -- 2.70322 2.78271 2.93208 2.94826 3.10094 Alpha virt. eigenvalues -- 3.93780 4.14802 4.14938 4.28764 4.46256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.940066 0.321175 -0.057768 -0.057768 0.321175 -0.039800 2 C 0.321175 4.828863 0.593530 -0.054605 -0.115354 0.375671 3 C -0.057768 0.593530 4.909843 0.501253 -0.054602 -0.045611 4 C -0.057768 -0.054605 0.501253 4.909829 0.593529 0.003756 5 C 0.321175 -0.115354 -0.054602 0.593529 4.828872 0.006003 6 H -0.039800 0.375671 -0.045611 0.003756 0.006003 0.546292 7 H 0.003410 -0.040235 0.362557 -0.036229 0.005941 -0.000547 8 H 0.003409 0.005941 -0.036231 0.362560 -0.040236 -0.000120 9 H -0.039800 0.006004 0.003756 -0.045609 0.375669 -0.000166 7 8 9 1 O 0.003410 0.003409 -0.039800 2 C -0.040235 0.005941 0.006004 3 C 0.362557 -0.036231 0.003756 4 C -0.036229 0.362560 -0.045609 5 C 0.005941 -0.040236 0.375669 6 H -0.000547 -0.000120 -0.000166 7 H 0.567045 -0.002064 -0.000120 8 H -0.002064 0.567044 -0.000547 9 H -0.000120 -0.000547 0.546293 Mulliken atomic charges: 1 1 O -0.394099 2 C 0.079010 3 C -0.176728 4 C -0.176716 5 C 0.079002 6 H 0.154521 7 H 0.140244 8 H 0.140244 9 H 0.154522 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.394099 2 C 0.233531 3 C -0.036484 4 C -0.036472 5 C 0.233524 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431552 2 C 0.149427 3 C -0.066129 4 C -0.066118 5 C 0.149418 6 H 0.070274 7 H 0.062203 8 H 0.062204 9 H 0.070273 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431552 2 C 0.219701 3 C -0.003927 4 C -0.003914 5 C 0.219691 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 290.1678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.6323 Z= -0.0823 Tot= 0.6376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7006 YY= -27.6212 ZZ= -31.0426 XY= 0.0001 XZ= 0.0001 YZ= -0.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7542 YY= -0.1664 ZZ= -3.5878 XY= 0.0001 XZ= 0.0001 YZ= -0.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4149 ZZZ= -0.1016 XYY= 0.0000 XXY= -4.1137 XXZ= -0.1066 XZZ= 0.0000 YZZ= -3.0028 YYZ= -0.0910 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.1990 YYYY= -161.5966 ZZZZ= -30.3724 XXXY= 0.0001 XXXZ= 0.0012 YYYX= 0.0002 YYYZ= -0.0451 ZZZX= 0.0001 ZZZY= -0.0149 XXYY= -47.5578 XXZZ= -38.9404 YYZZ= -34.6291 XXYZ= -0.0045 YYXZ= -0.0013 ZZXY= 0.0000 N-N= 1.607019599293D+02 E-N=-8.570229157409D+02 KE= 2.278880296680D+02 Exact polarizability: 48.647 0.000 45.224 0.000 -0.005 17.187 Approx polarizability: 73.550 0.000 79.117 0.002 -0.007 25.188 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000114 -0.000062872 0.000320429 2 6 -0.000167068 0.000138574 0.000125843 3 6 0.000120016 -0.000067144 0.000280021 4 6 -0.000119679 -0.000066562 0.000385735 5 6 0.000166800 0.000138761 0.000052289 6 1 0.000010767 -0.000026650 -0.000307861 7 1 -0.000043369 -0.000013634 -0.000277955 8 1 0.000043287 -0.000013716 -0.000262865 9 1 -0.000010639 -0.000026756 -0.000315635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385735 RMS 0.000175415 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7019599293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 160.7019599293 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) = -230.020612467 A.U. after 8 cycles Convg = 0.4235D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21138 -10.23163 -10.23162 -10.18441 -10.18400 Alpha occ. eigenvalues -- -1.10334 -0.79268 -0.73936 -0.59316 -0.56552 Alpha occ. eigenvalues -- -0.53654 -0.44175 -0.44173 -0.40764 -0.39336 Alpha occ. eigenvalues -- -0.36677 -0.27348 -0.22444 Alpha virt. eigenvalues -- 0.01968 0.07853 0.11755 0.14138 0.15503 Alpha virt. eigenvalues -- 0.16641 0.19600 0.20562 0.31420 0.37861 Alpha virt. eigenvalues -- 0.43331 0.51514 0.53368 0.58122 0.58185 Alpha virt. eigenvalues -- 0.58533 0.59276 0.61491 0.62912 0.67564 Alpha virt. eigenvalues -- 0.67949 0.80096 0.82840 0.84199 0.90760 Alpha virt. eigenvalues -- 0.90840 0.98220 0.98777 1.01647 1.03542 Alpha virt. eigenvalues -- 1.13407 1.13863 1.34881 1.37560 1.38531 Alpha virt. eigenvalues -- 1.39395 1.53563 1.55400 1.56614 1.57395 Alpha virt. eigenvalues -- 1.68071 1.84157 1.93140 2.01362 2.05467 Alpha virt. eigenvalues -- 2.08621 2.19761 2.21963 2.26002 2.26050 Alpha virt. eigenvalues -- 2.32023 2.39886 2.57393 2.62508 2.62904 Alpha virt. eigenvalues -- 2.70322 2.78271 2.93208 2.94826 3.10094 Alpha virt. eigenvalues -- 3.93780 4.14802 4.14938 4.28764 4.46256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.940071 0.321175 -0.057768 -0.057769 0.321175 -0.039801 2 C 0.321175 4.828868 0.593529 -0.054602 -0.115354 0.375670 3 C -0.057768 0.593529 4.909832 0.501253 -0.054605 -0.045610 4 C -0.057769 -0.054602 0.501253 4.909845 0.593530 0.003756 5 C 0.321175 -0.115354 -0.054605 0.593530 4.828859 0.006004 6 H -0.039801 0.375670 -0.045610 0.003756 0.006004 0.546291 7 H 0.003409 -0.040236 0.362560 -0.036231 0.005941 -0.000547 8 H 0.003410 0.005941 -0.036230 0.362557 -0.040235 -0.000120 9 H -0.039800 0.006003 0.003756 -0.045611 0.375672 -0.000166 7 8 9 1 O 0.003409 0.003410 -0.039800 2 C -0.040236 0.005941 0.006003 3 C 0.362560 -0.036230 0.003756 4 C -0.036231 0.362557 -0.045611 5 C 0.005941 -0.040235 0.375672 6 H -0.000547 -0.000120 -0.000166 7 H 0.567044 -0.002064 -0.000120 8 H -0.002064 0.567045 -0.000547 9 H -0.000120 -0.000547 0.546291 Mulliken atomic charges: 1 1 O -0.394102 2 C 0.079005 3 C -0.176718 4 C -0.176729 5 C 0.079012 6 H 0.154522 7 H 0.140244 8 H 0.140243 9 H 0.154522 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.394102 2 C 0.233527 3 C -0.036474 4 C -0.036486 5 C 0.233535 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431554 2 C 0.149421 3 C -0.066120 4 C -0.066130 5 C 0.149429 6 H 0.070274 7 H 0.062204 8 H 0.062202 9 H 0.070275 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431554 2 C 0.219695 3 C -0.003917 4 C -0.003928 5 C 0.219704 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 290.1678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.6323 Z= 0.0828 Tot= 0.6377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7005 YY= -27.6212 ZZ= -31.0426 XY= 0.0000 XZ= 0.0001 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7543 YY= -0.1664 ZZ= -3.5878 XY= 0.0000 XZ= 0.0001 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.4149 ZZZ= 0.1002 XYY= -0.0001 XXY= -4.1137 XXZ= 0.1084 XZZ= 0.0000 YZZ= -3.0028 YYZ= 0.0905 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.1987 YYYY= -161.5967 ZZZZ= -30.3724 XXXY= -0.0002 XXXZ= 0.0012 YYYX= -0.0001 YYYZ= 0.0438 ZZZX= 0.0001 ZZZY= 0.0159 XXYY= -47.5578 XXZZ= -38.9403 YYZZ= -34.6291 XXYZ= 0.0029 YYXZ= -0.0013 ZZXY= -0.0001 N-N= 1.607019599293D+02 E-N=-8.570229199830D+02 KE= 2.278880295691D+02 Exact polarizability: 48.647 0.000 45.224 0.000 0.002 17.187 Approx polarizability: 73.550 0.000 79.117 0.002 0.001 25.188 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000416 -0.000062885 -0.000219023 2 6 -0.000167475 0.000138969 -0.000120069 3 6 0.000119785 -0.000067094 -0.000366247 4 6 -0.000119764 -0.000066854 -0.000260531 5 6 0.000166968 0.000138568 -0.000193625 6 1 0.000010766 -0.000026720 0.000307762 7 1 -0.000043269 -0.000013692 0.000268327 8 1 0.000043367 -0.000013609 0.000283417 9 1 -0.000010793 -0.000026684 0.000299989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366247 RMS 0.000170051 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.7623455544D-04 Isotropic polarizability= 37.02 Bohr**3. 1 2 3 1 0.486492D+02 2 0.819932D-05 0.452241D+02 3 0.282936D-03 -0.161062D-02 0.171875D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.7767739469D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 3.2983364213D-04 Max difference in off-diagonal hyperpolarizabilities= 9.3484048784D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.242563D-03 K= 2 block: 1 2 1 -0.136524D+02 2 -0.281741D-03 0.464605D+02 K= 3 block: 1 2 3 1 0.799803D-02 2 -0.132064D-01 0.303266D-02 3 0.101871D-04 -0.202395D+01 0.131754D-02 Full mass-weighted force constant matrix: Low frequencies --- -12.3728 -11.5486 -10.7226 -0.0010 -0.0008 -0.0005 Low frequencies --- 613.9624 622.9252 722.5037 Diagonal vibrational polarizability: 0.3871656 2.0420792 4.9861718 Diagonal vibrational hyperpolarizability: -0.0000293 9.4288729 0.0044581 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 -- 613.9623 622.9252 722.5037 Red. masses -- 3.1197 3.8493 1.3150 Frc consts -- 0.6929 0.8800 0.4044 IR Inten -- 0.0000 17.5686 0.0000 Raman Activ -- 0.0647 2.3678 2.2179 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.00 2 6 0.00 0.00 0.16 0.00 0.00 -0.25 0.00 0.00 0.12 3 6 0.00 0.00 -0.27 0.00 0.00 0.11 0.00 0.00 0.02 4 6 0.00 0.00 0.27 0.00 0.00 0.11 0.00 0.00 -0.02 5 6 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 -0.12 6 1 0.00 0.00 0.43 0.00 0.00 -0.62 0.00 0.00 -0.64 7 1 0.00 0.00 -0.46 0.00 0.00 -0.05 0.00 0.00 -0.27 8 1 0.00 0.00 0.46 0.00 0.00 -0.05 0.00 0.00 0.27 9 1 0.00 0.00 -0.43 0.00 0.00 -0.62 0.00 0.00 0.64 4 5 6 A A A Frequencies -- 757.8236 830.8766 872.7730 Red. masses -- 1.2410 1.2451 1.2855 Frc consts -- 0.4199 0.5064 0.5769 IR Inten -- 79.7369 0.8035 0.0000 Raman Activ -- 1.0414 0.2481 1.2851 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.04 3 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.11 4 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.11 5 6 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.04 6 1 0.00 0.00 -0.52 0.00 0.00 0.44 0.00 0.00 0.24 7 1 0.00 0.00 -0.47 0.00 0.00 -0.54 0.00 0.00 -0.66 8 1 0.00 0.00 -0.47 0.00 0.00 -0.54 0.00 0.00 0.66 9 1 0.00 0.00 -0.52 0.00 0.00 0.44 0.00 0.00 -0.24 7 8 9 A A A Frequencies -- 885.7096 890.8894 1023.9468 Red. masses -- 4.9347 6.0375 1.4725 Frc consts -- 2.2808 2.8233 0.9096 IR Inten -- 15.8096 0.3539 37.4414 Raman Activ -- 0.4257 3.6810 1.0779 Depolar (P) -- 0.6941 0.7500 0.2248 Depolar (U) -- 0.8194 0.8571 0.3671 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.38 0.00 0.13 0.00 0.00 0.00 -0.10 0.00 2 6 -0.22 -0.07 0.00 0.16 0.18 0.00 -0.07 0.03 0.00 3 6 -0.03 -0.15 0.00 -0.26 0.30 0.00 0.09 -0.01 0.00 4 6 0.03 -0.15 0.00 -0.26 -0.30 0.00 -0.09 -0.01 0.00 5 6 0.22 -0.07 0.00 0.16 -0.18 0.00 0.07 0.03 0.00 6 1 -0.03 -0.46 0.00 0.30 -0.06 0.00 -0.16 0.20 0.00 7 1 0.34 0.12 0.00 -0.14 0.40 0.00 0.55 0.34 0.00 8 1 -0.34 0.12 0.00 -0.14 -0.40 0.00 -0.55 0.34 0.00 9 1 0.03 -0.46 0.00 0.30 0.06 0.00 0.16 0.20 0.00 10 11 12 A A A Frequencies -- 1073.1644 1099.4294 1175.2930 Red. masses -- 1.6149 2.9237 1.7727 Frc consts -- 1.0958 2.0822 1.4427 IR Inten -- 1.0980 11.8719 0.3205 Raman Activ -- 4.7202 8.2800 25.1598 Depolar (P) -- 0.7500 0.1854 0.2966 Depolar (U) -- 0.8571 0.3128 0.4575 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.00 0.00 0.00 0.11 0.00 0.00 0.09 0.00 2 6 -0.13 -0.03 0.00 0.23 -0.06 0.00 0.04 0.04 0.00 3 6 0.01 0.03 0.00 0.15 0.00 0.00 0.10 -0.12 0.00 4 6 0.01 -0.03 0.00 -0.15 0.00 0.00 -0.10 -0.12 0.00 5 6 -0.13 0.03 0.00 -0.23 -0.06 0.00 -0.04 0.04 0.00 6 1 0.04 -0.37 0.00 0.37 -0.30 0.00 -0.22 0.55 0.00 7 1 0.45 0.37 0.00 0.40 0.16 0.00 -0.12 -0.32 0.00 8 1 0.45 -0.37 0.00 -0.40 0.17 0.00 0.12 -0.32 0.00 9 1 0.04 0.37 0.00 -0.37 -0.30 0.00 0.22 0.55 0.00 13 14 15 A A A Frequencies -- 1222.1654 1298.9425 1432.5487 Red. masses -- 2.7950 1.2632 2.9873 Frc consts -- 2.4597 1.2557 3.6120 IR Inten -- 18.0841 0.1551 3.9575 Raman Activ -- 1.3284 0.7719 15.6386 Depolar (P) -- 0.7500 0.7500 0.4254 Depolar (U) -- 0.8571 0.8571 0.5969 Atom AN X Y Z X Y Z X Y Z 1 8 0.26 0.00 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 2 6 -0.14 0.12 0.00 -0.05 0.07 0.00 -0.13 0.00 0.00 3 6 0.01 -0.01 0.00 0.06 0.03 0.00 0.25 0.09 0.00 4 6 0.01 0.01 0.00 0.06 -0.03 0.00 -0.25 0.09 0.00 5 6 -0.14 -0.12 0.00 -0.05 -0.07 0.00 0.13 0.00 0.00 6 1 -0.30 0.44 0.00 0.25 -0.50 0.00 0.05 -0.40 0.00 7 1 -0.29 -0.24 0.00 -0.33 -0.26 0.00 -0.34 -0.36 0.00 8 1 -0.29 0.24 0.00 -0.33 0.26 0.00 0.34 -0.36 0.00 9 1 -0.30 -0.44 0.00 0.25 0.50 0.00 -0.05 -0.40 0.00 16 17 18 A A A Frequencies -- 1529.8895 1614.6970 3263.7818 Red. masses -- 3.4086 4.5597 1.0893 Frc consts -- 4.7005 7.0044 6.8368 IR Inten -- 18.3653 0.6001 3.0963 Raman Activ -- 30.3053 0.2010 97.4123 Depolar (P) -- 0.2379 0.7500 0.7500 Depolar (U) -- 0.3844 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.27 0.00 0.04 0.26 0.00 -0.01 -0.01 0.00 3 6 -0.02 -0.17 0.00 -0.10 -0.29 0.00 0.03 -0.05 0.00 4 6 0.02 -0.17 0.00 -0.10 0.29 0.00 0.03 0.05 0.00 5 6 -0.01 0.27 0.00 0.04 -0.26 0.00 -0.01 0.01 0.00 6 1 0.42 -0.44 0.00 0.32 -0.16 0.00 0.18 0.09 0.00 7 1 0.06 -0.15 0.00 0.45 0.08 0.00 -0.41 0.54 0.00 8 1 -0.06 -0.15 0.00 0.45 -0.08 0.00 -0.41 -0.54 0.00 9 1 -0.42 -0.44 0.00 0.32 0.16 0.00 0.18 -0.09 0.00 19 20 21 A A A Frequencies -- 3274.8196 3300.9726 3306.4966 Red. masses -- 1.0946 1.1002 1.1075 Frc consts -- 6.9165 7.0631 7.1341 IR Inten -- 2.0095 2.9173 0.0279 Raman Activ -- 38.6010 19.1067 189.5066 Depolar (P) -- 0.2211 0.7500 0.1272 Depolar (U) -- 0.3622 0.8571 0.2256 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.05 0.03 0.00 -0.05 -0.03 0.00 3 6 -0.04 0.05 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 4 6 0.04 0.05 0.00 0.01 0.02 0.00 0.01 0.02 0.00 5 6 -0.02 0.01 0.00 0.05 -0.03 0.00 0.05 -0.03 0.00 6 1 -0.24 -0.12 0.00 -0.60 -0.32 0.00 0.58 0.31 0.00 7 1 0.40 -0.52 0.00 -0.11 0.16 0.00 0.16 -0.21 0.00 8 1 -0.40 -0.52 0.00 -0.11 -0.16 0.00 -0.16 -0.21 0.00 9 1 0.24 -0.12 0.00 -0.60 0.32 0.00 -0.58 0.31 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 190.73640 195.17661 385.91299 X -0.00001 1.00000 0.00000 Y 1.00000 0.00001 -0.00001 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45410 0.44377 0.22444 Rotational constants (GHZ): 9.46197 9.24671 4.67655 Zero-point vibrational energy 184306.3 (Joules/Mol) 44.05027 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 883.35 896.25 1039.52 1090.34 1195.44 (Kelvin) 1255.72 1274.34 1281.79 1473.23 1544.04 1581.83 1690.98 1758.42 1868.89 2061.12 2201.17 2323.19 4695.85 4711.73 4749.36 4757.31 Zero-point correction= 0.070199 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.043926 Sum of electronic and zero-point Energies= -229.950383 Sum of electronic and thermal Energies= -229.946667 Sum of electronic and thermal Enthalpies= -229.945723 Sum of electronic and thermal Free Energies= -229.976656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 13.338 65.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.178 Vibrational 44.605 7.376 2.356 Vibration 1 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.624439D-20 -20.204510 -46.522603 Total V=0 0.121485D+13 12.084523 27.825643 Vib (Bot) 0.659931D-32 -32.180501 -74.098342 Vib (Bot) 1 0.239708D+00 -0.620317 -1.428334 Vib (V=0) 0.128390D+01 0.108532 0.249904 Vib (V=0) 1 0.105449D+01 0.023043 0.053058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220531D+08 7.343470 16.908964 Rotational 0.429064D+05 4.632522 10.666776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050490 -0.000050703 -0.000038356 2 6 0.000010692 -0.000002894 0.000217682 3 6 0.000018232 0.000043123 -0.000136190 4 6 -0.000125622 -0.000062613 0.000054787 5 6 0.000212027 0.000070675 -0.000048836 6 1 -0.000014105 0.000000051 -0.000025090 7 1 -0.000037192 0.000004814 0.000025548 8 1 0.000014441 -0.000010276 -0.000042756 9 1 -0.000027983 0.000007823 -0.000006788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217682 RMS 0.000075962 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000050( 1) -0.000051( 10) -0.000038( 19) 2 C 0.000011( 2) -0.000003( 11) 0.000218( 20) 3 C 0.000018( 3) 0.000043( 12) -0.000136( 21) 4 C -0.000126( 4) -0.000063( 13) 0.000055( 22) 5 C 0.000212( 5) 0.000071( 14) -0.000049( 23) 6 H -0.000014( 6) 0.000000( 15) -0.000025( 24) 7 H -0.000037( 7) 0.000005( 16) 0.000026( 25) 8 H 0.000014( 8) -0.000010( 17) -0.000043( 26) 9 H -0.000028( 9) 0.000008( 18) -0.000007( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000217682 RMS 0.000075962 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 --- 0.02250 0.02797 0.04459 0.05536 0.05941 Eigenvalues --- 0.05960 0.06279 0.15063 0.17412 0.20655 Eigenvalues --- 0.21512 0.21794 0.28712 0.40064 0.63672 Eigenvalues --- 0.76880 0.80487 0.96533 1.08733 1.35817 Eigenvalues --- 1.39954 Angle between quadratic step and forces= 59.94 degrees. Linear search not attempted -- first point. TrRot= 0.000064 -0.000036 0.000049 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.75034 -0.00005 0.00000 0.00006 0.00012 -1.75022 Y1 0.00028 -0.00005 0.00000 -0.00030 -0.00036 -0.00008 Z1 -1.32314 -0.00004 0.00000 0.00004 0.00009 -1.32304 X2 -1.77147 0.00001 0.00000 0.00001 0.00008 -1.77140 Y2 0.00006 0.00000 0.00000 -0.00007 -0.00014 -0.00007 Z2 1.25439 0.00022 0.00000 0.00033 0.00038 1.25477 X3 0.62901 0.00002 0.00000 0.00004 0.00011 0.62911 Y3 -0.00028 0.00004 0.00000 0.00026 0.00023 -0.00005 Z3 2.17621 -0.00014 0.00000 -0.00006 -0.00001 2.17620 X4 2.26526 -0.00013 0.00000 -0.00005 0.00002 2.26528 Y4 0.00030 -0.00006 0.00000 -0.00034 -0.00034 -0.00004 Z4 0.01165 0.00005 0.00000 0.00006 0.00011 0.01176 X5 0.72372 0.00021 0.00000 0.00032 0.00039 0.72410 Y5 -0.00038 0.00007 0.00000 0.00034 0.00032 -0.00006 Z5 -2.04642 -0.00005 0.00000 -0.00008 -0.00003 -2.04645 X6 -3.61741 -0.00001 0.00000 -0.00020 -0.00013 -3.61755 Y6 0.00011 0.00000 0.00000 -0.00011 -0.00020 -0.00009 Z6 2.12195 -0.00003 0.00000 -0.00013 -0.00008 2.12187 X7 1.17784 -0.00004 0.00000 -0.00059 -0.00052 1.17732 Y7 -0.00051 0.00000 0.00000 0.00049 0.00048 -0.00004 Z7 4.14413 0.00003 0.00000 0.00017 0.00021 4.14435 X8 4.30826 0.00001 0.00000 0.00000 0.00007 4.30833 Y8 0.00053 -0.00001 0.00000 -0.00058 -0.00055 -0.00002 Z8 0.00298 -0.00004 0.00000 -0.00061 -0.00056 0.00242 X9 1.05496 -0.00003 0.00000 -0.00018 -0.00011 1.05484 Y9 -0.00063 0.00001 0.00000 0.00058 0.00056 -0.00006 Z9 -4.05899 -0.00001 0.00000 -0.00016 -0.00011 -4.05910 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.536488D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H4O1|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Furan||0,1|O,-0.9262395617,0.0001 494313,-0.7001731474|C,-0.937423062,0.0000328046,0.6637966555|C,0.3328 552726,-0.0001489398,1.1516017836|C,1.1987243775,0.0001608992,0.006167 1395|C,0.3829752687,-0.0002002493,-1.0829213936|H,-1.9142514583,0.0000 606493,1.1228893917|H,0.6232839707,-0.0002716496,2.1929800432|H,2.2798 333052,0.0002793896,0.0015767346|H,0.5582595352,-0.0003309279,-2.14792 61||Version=x86-Win32-G03RevB.04|State=1-A|HF=-230.0205816|RMSD=8.000e -009|RMSF=7.596e-005|Dipole=0.1984316,-0.0001047,0.1500006|DipoleDeriv =-0.6418216,-0.0000615,-0.2322818,0.0001313,-0.1427242,0.0001024,-0.23 22822,0.0001133,-0.5101318,0.2105331,-0.0000346,0.1619734,0.0000041,-0 .0650481,-0.0000805,0.1712215,-0.0001551,0.3027813,-0.110497,0.0000364 ,-0.0302349,0.0000504,-0.1710009,0.0000691,-0.0189228,-0.0000567,0.083 2113,0.0559061,0.0000665,-0.0660928,-0.0001381,-0.1710006,0.0000183,-0 .0774054,0.0000189,-0.0831895,0.3833453,0.0000033,0.1222334,-0.0000141 ,-0.0650485,-0.0002541,0.1129862,0.00007,0.1299675,-0.0092927,0.000015 3,0.0428918,-0.0000199,0.1628832,0.0000337,0.022126,0.0000135,0.057214 4,0.09292,-0.000003,-0.0146331,-0.0000398,0.1445279,-0.0000173,-0.0243 282,0.0000344,-0.0508939,-0.0504206,-0.0000326,0.0163045,0.0000604,0.1 445277,0.0000155,0.0259996,0.000001,0.0924461,0.0693274,0.0000103,-0.0 001605,-0.0000343,0.1628834,0.0001128,0.0206053,-0.0000392,-0.0214054| Polar=46.4695898,0.000456,17.1874631,-1.6476328,0.000991,47.4037074|Po larDeriv=-4.4052528,0.0013154,0.2320849,-3.328283,-0.0008869,-1.539882 ,0.0013475,-1.1081856,0.0010775,0.0003723,-0.8377103,0.0022955,-2.3887 268,0.0004549,0.1754403,-2.7827983,0.0001166,-2.1053774,-2.7537717,0.0 006373,-0.4708458,2.5034223,0.0008978,-3.1278103,0.0015967,-4.6258642, 0.0034434,-0.0018268,0.5662899,0.0027743,-1.4250058,-0.0005868,-0.3203 167,0.6967124,0.0007996,0.3797843,4.5895255,-0.0016682,0.2902863,-4.61 93839,-0.0002591,3.1578678,-0.0037417,2.0766228,-0.0056386,0.000863,2. 937328,-0.0041003,2.2084482,0.0007891,0.0426536,2.1245833,0.0000039,-2 .6153758,-0.8692506,0.0004535,0.1202042,1.9877386,0.0004147,2.5906354, 0.0054832,3.3923211,0.0075004,-0.001769,1.1968214,0.0057185,1.1197326, -0.000126,0.2676491,-4.2601736,0.0019519,6.4449514,0.1008459,-0.002158 4,-0.4365858,0.7229291,0.000014,-2.7104837,-0.0038814,-0.7167622,-0.00 60716,0.0029788,-4.6049541,-0.0079594,-1.8852268,-0.0005596,-0.365639, 2.1120675,-0.0004431,-3.4883525,-8.4032299,0.0003792,-0.3891649,2.9247 937,-0.0001095,-1.6281195,-0.0001959,-1.0104953,-0.0004082,0.0002717,0 .6922646,-0.0004284,2.4458947,0.000014,0.2310878,-2.6006764,0.0000202, 2.1683469,1.2715073,-0.0001283,0.0959812,1.8651174,-0.0002662,1.711866 6,0.0002028,0.0939041,0.0002456,-0.0004445,1.540821,0.0004717,0.750835 6,-0.0002588,0.4320483,1.8571812,-0.0010691,9.1217971,9.8395129,0.0013 784,0.4418465,-0.1906966,-0.0000043,0.4725102,-0.0009223,1.5080239,-0. 0004351,0.0003286,-0.3298755,-0.0000831,-0.0266103,0.0000279,-0.025487 4,1.5841838,0.0001191,0.204381,0.6301134,-0.0002089,0.1161934,-1.86563 75,0.0001995,1.0734154,0.0001111,0.3904353,0.0002866,-0.0007741,-1.160 985,0.0013111,-0.7993415,0.0002453,-0.4374361,1.26892,-0.0014991,-10.1 101549|HyperPolar=11.7042229,0.0073209,-1.6145514,-0.0011769,25.313062 6,-0.0019514,-1.220493,14.4675278,-0.019205,-5.5291147|PG=C01 [X(C4H4O 1)]|NImag=0||0.46937486,-0.00004520,0.09599525,-0.00519726,-0.00001204 ,0.47232225,-0.09223140,0.00000367,-0.03239874,0.91206674,0.00000535,- 0.06314498,0.00001868,-0.00006849,0.11450732,0.01262441,0.00001006,-0. 26067593,-0.05644876,-0.00002975,0.56629887,-0.03042666,0.00001725,-0. 05658883,-0.39205162,0.00004390,-0.10608209,0.65607146,-0.00000274,0.0 1213864,0.00001026,0.00004325,-0.05883091,0.00002112,-0.00002553,0.113 20790,-0.01084404,-0.00000077,-0.07065322,-0.11929446,0.00001911,-0.14 134248,0.13654779,-0.00009294,0.80572508,-0.08535479,-0.00001047,0.004 72642,-0.05511033,-0.00000546,-0.00407760,-0.16877423,-0.00002314,0.09 364734,0.86625047,0.00001104,0.01213865,0.00000846,0.00000464,0.011749 91,-0.00001034,-0.00002748,-0.05554138,0.00002980,0.00010664,0.1132079 5,-0.04101836,0.00000515,-0.01572524,0.05911381,-0.00000391,0.02402363 ,0.05986034,0.00004110,-0.21228919,0.07696835,0.00004409,0.59554643,-0 .25333490,0.00003788,0.05829249,-0.04938152,0.00000865,0.06404882,0.03 257843,0.00000566,-0.02893478,-0.21912552,-0.00006239,-0.15510167,0.56 239293,0.00002540,-0.06314501,-0.00000718,-0.00000145,0.01476856,-0.00 001158,0.00000301,0.01174989,0.00001360,-0.00004728,-0.05883090,-0.000 07659,0.00001329,0.11450725,0.01326934,-0.00000017,-0.09957150,0.03761 457,-0.00000901,-0.07820014,0.03425660,-0.00001232,-0.06366508,-0.1683 1400,-0.00007346,-0.31426886,0.04267353,0.00011893,0.91597226,0.006366 90,-0.00000132,-0.00155993,-0.31918076,0.00001402,0.11692890,-0.007694 56,-0.00000206,0.01412942,-0.00375369,0.00000126,-0.00237399,0.0012003 9,-0.00000046,-0.00194444,0.32296580,-0.00000540,-0.00626648,0.0000012 5,0.00001422,-0.02188521,0.00000334,-0.00000173,0.00111074,-0.00000248 ,0.00000145,0.00502278,-0.00000027,0.00000245,0.00261223,0.00000060,-0 .00001139,0.01877232,0.03473394,-0.00000448,-0.01964842,0.10530945,0.0 0000517,-0.10264356,-0.00893104,-0.00000242,0.01269704,-0.00317955,0.0 0000089,-0.00105219,-0.00450246,0.00000246,-0.00552259,-0.12562219,-0. 00000093,0.11526811,-0.00435662,0.00000117,-0.00535575,0.00379172,0.00 000005,-0.02547861,-0.08042361,0.00000477,-0.07758230,0.01228683,0.000 00145,0.01808220,-0.00555027,-0.00000067,0.00437332,0.00000763,0.00000 026,0.00076607,0.07278052,0.00000112,0.00927522,-0.00000296,0.00000199 ,-0.00298138,0.00000631,0.00000116,-0.02741757,0.00003385,0.00000389,- 0.00144009,0.00000052,-0.00000109,0.00320445,0.00000175,-0.00000022,-0 .00244266,-0.00000031,-0.00000749,0.02225953,-0.00006748,0.00000156,0. 00077637,0.00266811,-0.00000117,-0.00285146,-0.07982026,0.00003900,-0. 33672642,-0.00953870,-0.00000157,-0.01050588,0.00198024,0.00000158,-0. 00263927,-0.00049775,-0.00000034,-0.00011266,0.08573612,-0.00003866,0. 35190827,-0.00102841,-0.00000314,-0.00101093,-0.00118870,-0.00000108,0 .00074386,-0.00656891,0.00000182,-0.00419366,-0.35896306,-0.00003748,- 0.00086251,-0.00834253,0.00000336,0.00610780,-0.00025316,-0.00000037,- 0.00030879,0.00023913,0.00000035,0.00026744,0.37613895,0.00000600,0.00 927521,-0.00000399,0.00000015,0.00320445,0.00000289,-0.00000398,-0.001 44007,-0.00000097,-0.00002858,-0.02741763,-0.00000073,-0.00000964,-0.0 0298136,0.00000272,-0.00000018,0.00118553,-0.00000002,-0.00000004,-0.0 0164303,-0.00000039,0.00003607,0.02225956,-0.00629921,-0.00000207,-0.0 0255185,0.00313694,0.00000139,-0.00700085,0.02342726,-0.00000203,0.008 34983,0.00137544,-0.00000162,-0.05818685,-0.02203893,0.00000462,0.0092 8277,0.00103560,-0.00000028,0.00113741,-0.00115771,0.00000006,0.000491 49,-0.00025707,0.,0.04854977,-0.00900899,0.00000015,0.03909253,-0.0067 1413,0.00000307,-0.00225893,-0.00271030,-0.00000202,-0.00347532,0.0125 4432,0.00000232,-0.01466816,-0.06043701,0.00000479,0.03196330,0.000341 45,0.00000050,0.00173459,0.00122468,0.00000029,-0.00072772,-0.00003331 ,0.00000018,0.00077767,0.06479327,0.00000443,-0.00626649,-0.00001248,0 .00000201,0.00261223,0.00000795,-0.00000660,0.00502277,0.00000080,0.00 000294,0.00111072,-0.00000936,0.00000520,-0.02188512,-0.00002904,0.000 00036,0.00189075,-0.00000035,0.00000049,0.00118553,0.,0.00000046,-0.00 244266,-0.00000009,-0.00000928,0.01877228,0.00279868,0.00000277,-0.004 27246,0.00029909,-0.00000052,0.00239192,-0.00266976,-0.00000177,-0.002 09558,0.00839230,0.00000375,-0.00754183,0.04358275,-0.00004583,-0.3613 8758,-0.00009563,-0.00000089,-0.00012314,0.00061667,-0.00000057,-0.000 34044,-0.00048614,0.00000050,-0.00007172,-0.05243796,0.00004257,0.3734 4083||0.00005049,0.00005070,0.00003836,-0.00001069,0.00000289,-0.00021 768,-0.00001823,-0.00004312,0.00013619,0.00012562,0.00006261,-0.000054 79,-0.00021203,-0.00007068,0.00004884,0.00001411,-0.00000005,0.0000250 9,0.00003719,-0.00000481,-0.00002555,-0.00001444,0.00001028,0.00004276 ,0.00002798,-0.00000782,0.00000679|||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 13 minutes 43.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 17:47:37 2010.