Entering Gaussian System, Link 0=g03 Input=acrolein_cube3.gjf Output=acrolein_cube3.out Initial command: /home/foresman/g03/l1.exe /tmp/Gau-8633.inp -scrdir=/tmp/ Entering Link 1 = /home/foresman/g03/l1.exe PID= 8634. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 4-Aug-2004 ****************************************** %chk=acrolein_cube3.chk Default route: Maxdisk=12GB ----------------------------------------------- # CIS/6-31g(d) density(SCF) cube=density NOSYMM ----------------------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,27=1610612736/1,4; 9/27=1610612736,42=3/14; 6/7=2,8=2,9=2,10=2/1,4; 99/5=1,9=1/99; -------- Acrolein -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 H 4 B5 1 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 Variables: B1 2.4276 B2 1.35513 B3 1.25839 B4 1.07 B5 1.07 B6 1.07005 B7 1.07 A1 146.67463 A2 33.32259 A3 93.32181 A4 119.99543 A5 120.00422 A6 120.00356 D1 0. D2 180. D3 180. D4 180. D5 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.427600 3 6 0 0.744500 0.000000 3.559900 4 6 0 0.691300 0.000000 1.051500 5 1 0 -1.068200 0.000000 2.489600 6 1 0 1.759500 0.000000 0.989400 7 1 0 0.264200 0.000000 4.516100 8 1 0 1.812700 0.000000 3.497900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.427600 0.000000 3 C 3.636917 1.355132 0.000000 4 C 1.258391 1.539983 2.508964 0.000000 5 H 2.709088 1.069998 2.105095 2.272437 0.000000 6 H 2.018602 2.272501 2.763638 1.070004 3.201013 7 H 4.523821 2.105145 1.070050 3.490826 2.425282 8 H 3.939694 2.105095 1.069998 2.691173 3.052254 6 7 8 6 H 0.000000 7 H 3.830605 0.000000 8 H 2.509064 1.853263 0.000000 Symmetry turned off by external request. Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Rotational constants (GHZ): 44.9937214 4.4659064 4.0626619 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.9419412691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 205 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= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377750. SCF Done: E(RHF) = -190.748942937 A.U. after 13 cycles Convg = 0.8400D-08 -V/T = 2.0037 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 64 NOA= 11 NOB= 11 NVA= 53 NVB= 53 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2376889632D-01 E2= -0.7062707820D-01 alpha-beta T2 = 0.1435219140D+00 E2= -0.4144226571D+00 beta-beta T2 = 0.2376889632D-01 E2= -0.7062707820D-01 ANorm= 0.1091356819D+01 E2= -0.5556768135D+00 EUMP2= -0.19130461975064D+03 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 7 Iteration 2 Dimension 24 NMult 24 Iteration 3 Dimension 27 NMult 27 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 33 NMult 33 Iteration 6 Dimension 34 NMult 34 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 -0.0175 0.0000 0.0000 2 -0.6894 0.0000 -1.9264 0.7397 3 0.0000 0.0791 0.0000 0.0013 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 0.0064 0.0000 0.0002 2 0.0284 0.0000 0.2272 0.1319 3 0.0000 -0.0216 0.0000 0.0010 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.4041 0.0000 0.8520 2 0.0000 0.1201 0.0000 3 -0.0515 0.0000 0.7514 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 -0.0001 0.0000 0.0001 2 -0.0196 0.0000 -0.4378 0.3049 3 0.0000 -0.0017 0.0000 0.0011 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4444 eV 278.96 nm f=0.0000 14 -> 16 0.62375 14 -> 17 0.30219 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 7.2122 eV 171.91 nm f=0.7397 15 -> 16 0.68379 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 8.7143 eV 142.28 nm f=0.0013 9 -> 16 -0.10363 10 -> 17 0.17908 11 -> 16 0.54230 11 -> 17 0.12938 12 -> 16 0.26781 14 -> 16 -0.12826 14 -> 17 0.18918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.56575 -11.34655 -11.26617 -11.26214 -1.35903 Alpha occ. eigenvalues -- -1.07253 -0.87861 -0.79364 -0.66664 -0.65508 Alpha occ. eigenvalues -- -0.59056 -0.56111 -0.51678 -0.42951 -0.38786 Alpha virt. eigenvalues -- 0.08907 0.22300 0.24666 0.26016 0.29861 Alpha virt. eigenvalues -- 0.33265 0.41820 0.47281 0.50385 0.71280 Alpha virt. eigenvalues -- 0.73441 0.75066 0.81029 0.81218 0.87852 Alpha virt. eigenvalues -- 0.89554 0.90060 1.06305 1.10160 1.12182 Alpha virt. eigenvalues -- 1.13640 1.15851 1.19492 1.28977 1.29046 Alpha virt. eigenvalues -- 1.30983 1.39294 1.52560 1.59628 1.70911 Alpha virt. eigenvalues -- 1.76807 1.80812 1.93350 2.00581 2.09199 Alpha virt. eigenvalues -- 2.13580 2.22252 2.29845 2.35392 2.41927 Alpha virt. eigenvalues -- 2.47697 2.61112 2.69558 2.69963 2.86477 Alpha virt. eigenvalues -- 2.93288 3.13969 3.24726 3.31569 4.20473 Alpha virt. eigenvalues -- 4.44435 4.55513 4.78013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.120667 -0.060634 0.002892 0.499052 0.000476 -0.039101 2 C -0.060634 5.152879 0.540151 0.370218 0.391700 -0.080383 3 C 0.002892 0.540151 5.097599 -0.038974 -0.035028 0.011765 4 C 0.499052 0.370218 -0.038974 4.496168 -0.019370 0.385925 5 H 0.000476 0.391700 -0.035028 -0.019370 0.432687 0.001598 6 H -0.039101 -0.080383 0.011765 0.385925 0.001598 0.532520 7 H -0.000045 -0.031154 0.389970 0.001732 -0.001745 -0.000122 8 H 0.000039 -0.045440 0.396429 -0.001940 0.002477 0.002576 7 8 1 O -0.000045 0.000039 2 C -0.031154 -0.045440 3 C 0.389970 0.396429 4 C 0.001732 -0.001940 5 H -0.001745 0.002477 6 H -0.000122 0.002576 7 H 0.453937 -0.020950 8 H -0.020950 0.469318 Mulliken atomic charges: 1 1 O -0.523346 2 C -0.237337 3 C -0.364804 4 C 0.307189 5 H 0.227206 6 H 0.185222 7 H 0.208377 8 H 0.197492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.523346 2 C -0.010131 3 C 0.041066 4 C 0.492411 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 657.6949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6031 Y= 0.0000 Z= 3.4140 Tot= 3.7716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0612 YY= -25.0559 ZZ= -15.1608 XY= 0.0000 XZ= 1.8832 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0314 YY= -4.9633 ZZ= 4.9318 XY= 0.0000 XZ= 1.8832 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1040 YYY= 0.0000 ZZZ= -99.1935 XYY= -9.7583 XXY= 0.0000 XXZ= -37.1961 XZZ= -5.8916 YZZ= 0.0000 YYZ= -49.3818 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.4574 YYYY= -24.2266 ZZZZ= -645.8535 XXXY= 0.0000 XXXZ= -57.6734 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3553 ZZZY= 0.0000 XXYY= -18.7714 XXZZ= -129.6109 YYZZ= -153.8959 XXYZ= 0.0000 YYXZ= -24.0597 ZZXY= 0.0000 N-N= 1.009419412691D+02 E-N=-6.487304919036D+02 KE= 1.900526105844D+02 Evaluate density. Using the total density. Map the density over a grid of points, CutOff= 1.00D-06 Writing cube to file acrolein2_gs.cube. IGUnit= -31 Origin= -3.446400 -3.446400 -2.630400 N1= 77 XYZInc= 0.100955 0.000000 0.000000 N2= 69 XYZInc= 0.000000 0.100955 0.000000 N3= 96 XYZInc= 0.000000 0.000000 0.100955 Using the SCF density. Density from 4 core orbitals will be deleted. There are 510048 points. Will hold 97824 in memory. LenV= 24951980 MDV= 32000000. Integrated density= 2.2025755149747823D+01 error= 2.5755149747823225D-02 1\1\YCP-JBFDELL1\SP\RCIS-FC\6-31G(d)\C3H4O1\FORESMAN\04-Aug-2004\0\\# CIS/6-31G(D) DENSITY(SCF) CUBE=DENSITY NOSYMM\\Acrolein\\0,1\O\C,1,2.4 276\C,2,1.3551323,1,146.6746298\C,1,1.25839101,2,33.32258955,3,0.,0\H, 2,1.06999778,1,93.32180987,4,180.,0\H,4,1.07000357,1,119.99543395,2,18 0.,0\H,3,1.07004978,2,120.004216,1,180.,0\H,3,1.06999778,2,120.0035603 2,1,0.,0\\Version=IA32L-G03RevC.02\HF=-190.7489429\MP2=-191.3046198\RM SD=8.400e-09\PG=CS [SG(C3H4O1)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 37.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 4 14:42:59 2004. Initial command: /home/foresman/g03/l1.exe /tmp/Gau-8633.inp -scrdir=/tmp/ Entering Link 1 = /home/foresman/g03/l1.exe PID= 8643. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 4-Aug-2004 ****************************************** %chk=acrolein_cube3.chk Default route: Maxdisk=12GB ---------------------------------------------------------------------- # geom=allcheck guess(read,only) density(checkpoint,cis=3) cube=densit y NOSYMM ---------------------------------------------------------------------- 1/29=7,38=1/1; 2/15=1,40=1/2; 3/5=7,6=2,11=9,16=1,25=1,30=1,67=1/1,2,3; 4/5=1/1; 6/7=3,22=-13,28=1,29=3/1,4; 99/5=2/99; -------- Acrolein -------- Z-Matrix taken from the checkpoint file: acrolein_cube3.chk Charge = 0 Multiplicity = 1 O C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,4,D2,0 H,4,B5,1,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 Variables: B1=2.4276 B2=1.3551323 B3=1.25839101 B4=1.06999778 B5=1.07000357 B6=1.07004978 B7=1.06999778 A1=146.6746298 A2=33.32258955 A3=93.32180987 A4=119.99543395 A5=120.004216 A6=120.00356032 D1=0. D2=180. D3=180. D4=180. D5=0. Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.427600 3 6 0 0.744500 0.000000 3.559900 4 6 0 0.691300 0.000000 1.051500 5 1 0 -1.068200 0.000000 2.489600 6 1 0 1.759500 0.000000 0.989400 7 1 0 0.264200 0.000000 4.516100 8 1 0 1.812700 0.000000 3.497900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.427600 0.000000 3 C 3.636917 1.355132 0.000000 4 C 1.258391 1.539983 2.508964 0.000000 5 H 2.709088 1.069998 2.105095 2.272437 0.000000 6 H 2.018602 2.272501 2.763638 1.070004 3.201013 7 H 4.523821 2.105145 1.070050 3.490826 2.425282 8 H 3.939694 2.105095 1.069998 2.691173 3.052254 6 7 8 6 H 0.000000 7 H 3.830605 0.000000 8 H 2.509064 1.853263 0.000000 Symmetry turned off by external request. Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Rotational constants (GHZ): 44.9937214 4.4659064 4.0626619 Basis read from chk: acrolein_cube3.chk (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.9419412691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Initial guess read from the checkpoint file: acrolein_cube3.chk Using densities on the checkpoint file. ********************************************************************** Population analysis using the one-particle density of excited state 3. ********************************************************************** Alpha occ. eigenvalues -- -20.56575 -11.34655 -11.26617 -11.26214 -1.35903 Alpha occ. eigenvalues -- -1.07253 -0.87861 -0.79364 -0.66664 -0.65508 Alpha occ. eigenvalues -- -0.59056 -0.56111 -0.51678 -0.42951 -0.38786 Alpha virt. eigenvalues -- 0.08907 0.22300 0.24666 0.26016 0.29861 Alpha virt. eigenvalues -- 0.33265 0.41820 0.47281 0.50385 0.71280 Alpha virt. eigenvalues -- 0.73441 0.75066 0.81029 0.81218 0.87852 Alpha virt. eigenvalues -- 0.89554 0.90060 1.06305 1.10160 1.12182 Alpha virt. eigenvalues -- 1.13640 1.15851 1.19492 1.28977 1.29046 Alpha virt. eigenvalues -- 1.30983 1.39294 1.52560 1.59628 1.70911 Alpha virt. eigenvalues -- 1.76807 1.80812 1.93350 2.00581 2.09199 Alpha virt. eigenvalues -- 2.13580 2.22252 2.29845 2.35392 2.41927 Alpha virt. eigenvalues -- 2.47697 2.61112 2.69558 2.69963 2.86477 Alpha virt. eigenvalues -- 2.93288 3.13969 3.24726 3.31569 4.20473 Alpha virt. eigenvalues -- 4.44435 4.55513 4.78013 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -20.56575 -11.34655 -11.26617 -11.26214 -1.35903 1 1 O 1S 0.99474 -0.00025 -0.00002 0.00002 -0.19604 2 2S 0.02084 0.00041 -0.00012 0.00001 0.43720 3 2PX 0.00079 0.00014 0.00001 0.00002 0.06774 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00118 0.00018 -0.00002 -0.00002 0.10510 6 3S 0.00420 -0.00153 0.00058 -0.00050 0.40723 7 3PX -0.00008 -0.00076 0.00002 0.00005 0.02839 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00013 -0.00107 0.00019 -0.00020 0.04747 10 4XX -0.00375 -0.00002 -0.00008 0.00010 0.00393 11 4YY -0.00411 0.00031 -0.00009 -0.00003 -0.00180 12 4ZZ -0.00370 -0.00016 -0.00003 0.00007 0.01276 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00007 -0.00017 0.00000 0.00001 0.01096 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00325 0.18801 0.97777 -0.01797 17 2S 0.00002 0.00031 0.00491 0.02696 0.03280 18 2PX 0.00000 -0.00009 -0.00008 0.00028 0.00726 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00002 0.00002 -0.00017 -0.00003 -0.02411 21 3S -0.00005 0.00215 0.00170 -0.01325 0.02428 22 3PX -0.00004 0.00074 0.00059 -0.00163 -0.00007 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00011 -0.00076 0.00126 -0.00009 -0.01147 25 4XX 0.00002 -0.00027 -0.00061 -0.00162 0.00068 26 4YY -0.00001 -0.00015 -0.00052 -0.00226 -0.00170 27 4ZZ -0.00006 -0.00058 -0.00062 -0.00155 0.00717 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00002 0.00017 0.00002 0.00021 -0.00293 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00005 0.97760 -0.18860 -0.00385 32 2S 0.00003 -0.00023 0.02689 -0.00547 0.00934 33 2PX -0.00001 -0.00007 0.00005 0.00008 -0.00107 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00002 0.00013 0.00000 0.00019 -0.00596 36 3S -0.00010 0.00010 -0.01052 0.00658 0.00400 37 3PX 0.00000 0.00030 0.00020 -0.00046 -0.00622 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00010 -0.00073 0.00037 -0.00192 0.00818 40 4XX 0.00001 0.00005 -0.00186 0.00005 -0.00010 41 4YY 0.00001 -0.00012 -0.00252 0.00041 0.00024 42 4ZZ 0.00000 0.00005 -0.00175 0.00001 0.00034 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00005 0.00013 -0.00009 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.99581 -0.00067 -0.00349 -0.10807 47 2S 0.00051 0.02614 -0.00012 0.00008 0.20839 48 2PX -0.00004 -0.00027 0.00000 0.00006 -0.08884 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00006 -0.00035 -0.00002 0.00000 -0.13210 51 3S -0.00010 -0.00782 0.00046 0.00371 0.06742 52 3PX 0.00022 -0.00129 0.00028 -0.00075 0.02139 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00042 -0.00204 0.00038 0.00124 0.01115 55 4XX -0.00023 -0.00142 -0.00008 -0.00031 0.00119 56 4YY -0.00005 -0.00236 -0.00006 -0.00014 -0.01505 57 4ZZ -0.00045 -0.00119 -0.00004 -0.00053 0.01673 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00030 0.00043 0.00002 0.00022 0.02326 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00006 -0.00010 -0.00016 0.00704 62 2S -0.00003 0.00017 0.00024 0.00170 0.00051 63 6 H 1S -0.00003 -0.00013 -0.00005 -0.00009 0.03196 64 2S -0.00011 0.00241 -0.00025 -0.00008 -0.01001 65 7 H 1S 0.00000 0.00005 -0.00017 0.00002 0.00038 66 2S -0.00004 0.00051 0.00204 -0.00027 -0.00574 67 8 H 1S 0.00001 -0.00015 -0.00017 -0.00009 0.00296 68 2S -0.00001 -0.00008 0.00209 -0.00080 0.00222 6 7 8 9 10 O O O O O EIGENVALUES -- -1.07253 -0.87861 -0.79364 -0.66664 -0.65508 1 1 O 1S 0.03673 0.07285 -0.03196 -0.01696 0.05816 2 2S -0.08407 -0.16804 0.07613 0.03857 -0.13103 3 2PX -0.00615 0.04857 -0.12736 -0.20337 0.04345 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.01203 0.08964 -0.01194 0.03428 0.35077 6 3S -0.08648 -0.21148 0.09228 0.06332 -0.23920 7 3PX -0.00051 0.02348 -0.06697 -0.11743 0.02048 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00474 0.04563 -0.01056 0.02066 0.20387 10 4XX -0.00180 -0.00069 -0.00603 -0.01164 -0.00495 11 4YY 0.00006 -0.00098 0.00159 0.00071 -0.00353 12 4ZZ 0.00006 0.00413 0.00390 0.00695 0.02287 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00018 0.00533 -0.00802 -0.00933 0.01072 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.15361 -0.04785 -0.10277 0.00422 0.02934 17 2S 0.29468 0.09614 0.20133 -0.00869 -0.06003 18 2PX 0.06399 0.00112 -0.15720 0.19176 -0.14096 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.06519 -0.18693 0.00130 -0.16965 -0.17511 21 3S 0.21757 0.08938 0.22833 -0.00698 -0.03177 22 3PX 0.00364 -0.00605 -0.04806 0.09019 -0.04378 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00785 -0.04792 -0.00092 -0.05763 -0.05306 25 4XX 0.00967 0.00613 0.01589 -0.00730 0.00004 26 4YY -0.01186 -0.00416 -0.00813 0.00060 0.00087 27 4ZZ 0.01094 0.00592 -0.00223 0.00485 0.00509 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00514 -0.01666 -0.00032 -0.00236 -0.00965 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.14564 0.11571 0.06408 -0.00378 -0.01268 32 2S 0.27811 -0.22522 -0.12566 0.00587 0.02585 33 2PX -0.04914 -0.00513 -0.13761 0.27167 0.06336 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.08593 -0.06968 -0.08652 -0.12502 0.28320 36 3S 0.21332 -0.21581 -0.14626 0.00466 0.04020 37 3PX -0.00157 -0.00828 -0.04391 0.11812 0.01588 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00889 -0.02506 -0.02583 -0.05679 0.12593 40 4XX 0.00875 -0.01300 -0.01195 0.01309 0.00632 41 4YY -0.01230 0.01043 0.00630 -0.00087 -0.00186 42 4ZZ 0.01322 -0.00722 -0.00276 -0.01116 0.00467 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00508 0.00639 0.01140 0.00284 -0.01773 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.04693 -0.12864 0.07442 0.01086 -0.04183 47 2S 0.09653 0.27411 -0.15662 -0.02324 0.10192 48 2PX 0.00477 0.06788 -0.21349 -0.19553 -0.25070 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.11006 0.12904 0.06356 0.19411 -0.07328 51 3S 0.06955 0.23398 -0.15160 -0.02363 0.04926 52 3PX 0.00796 0.04037 -0.07971 -0.08940 -0.07240 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.02672 0.04986 -0.00749 0.05406 0.00389 55 4XX 0.00326 0.01661 -0.01540 -0.00971 -0.00398 56 4YY -0.00391 -0.00974 0.00666 0.00242 -0.00390 57 4ZZ 0.00724 0.00127 0.00772 0.00703 0.00081 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.01102 -0.01282 -0.00321 -0.00277 0.00868 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.07821 0.03485 0.16744 -0.11616 0.04616 62 2S 0.01024 0.00711 0.07684 -0.06041 0.03110 63 6 H 1S 0.03244 0.13632 -0.17548 -0.12241 -0.09131 64 2S 0.00477 0.04173 -0.08442 -0.07068 -0.06923 65 7 H 1S 0.07606 -0.12103 -0.06739 -0.12930 0.14949 66 2S 0.01343 -0.04683 -0.03155 -0.07776 0.09371 67 8 H 1S 0.08041 -0.09410 -0.12780 0.16324 0.04410 68 2S 0.01329 -0.03301 -0.06491 0.10245 0.03178 11 12 13 14 15 O O O O O EIGENVALUES -- -0.59056 -0.56111 -0.51678 -0.42951 -0.38786 1 1 O 1S 0.04137 0.00875 0.00000 0.00096 0.00000 2 2S -0.08882 -0.01715 0.00000 0.00578 0.00000 3 2PX 0.25055 0.19641 0.00000 0.45702 0.00000 4 2PY 0.00000 0.00000 0.44240 0.00000 -0.23481 5 2PZ 0.28375 -0.03753 0.00000 -0.31889 0.00000 6 3S -0.20320 -0.04967 0.00000 -0.04562 0.00000 7 3PX 0.15360 0.12691 0.00000 0.35007 0.00000 8 3PY 0.00000 0.00000 0.31962 0.00000 -0.19543 9 3PZ 0.16655 -0.03203 0.00000 -0.25767 0.00000 10 4XX 0.00589 0.01076 0.00000 0.01771 0.00000 11 4YY -0.00291 -0.00011 0.00000 0.00287 0.00000 12 4ZZ 0.01482 -0.00493 0.00000 -0.01414 0.00000 13 4XY 0.00000 0.00000 0.02002 0.00000 -0.00924 14 4XZ 0.01742 0.00717 0.00000 0.00695 0.00000 15 4YZ 0.00000 0.00000 0.03086 0.00000 -0.01298 16 2 C 1S -0.00759 -0.01306 0.00000 -0.03170 0.00000 17 2S 0.01625 0.02514 0.00000 0.05524 0.00000 18 2PX 0.17248 -0.27943 0.00000 0.08986 0.00000 19 2PY 0.00000 0.00000 0.14851 0.00000 0.34969 20 2PZ 0.22149 0.01638 0.00000 -0.21563 0.00000 21 3S 0.00256 0.05106 0.00000 0.23658 0.00000 22 3PX 0.07042 -0.17137 0.00000 0.14805 0.00000 23 3PY 0.00000 0.00000 0.09549 0.00000 0.28769 24 3PZ 0.08455 0.04410 0.00000 -0.07933 0.00000 25 4XX -0.01190 0.02990 0.00000 -0.00652 0.00000 26 4YY 0.00049 -0.00149 0.00000 -0.00159 0.00000 27 4ZZ 0.00530 -0.02252 0.00000 0.00975 0.00000 28 4XY 0.00000 0.00000 0.00700 0.00000 0.01487 29 4XZ 0.01757 0.00447 0.00000 -0.01038 0.00000 30 4YZ 0.00000 0.00000 -0.00248 0.00000 0.01956 31 3 C 1S -0.01538 0.00958 0.00000 0.00955 0.00000 32 2S 0.03566 -0.02084 0.00000 -0.01722 0.00000 33 2PX -0.08945 0.31093 0.00000 0.00827 0.00000 34 2PY 0.00000 0.00000 0.09582 0.00000 0.34526 35 2PZ -0.27898 -0.07599 0.00000 0.09280 0.00000 36 3S 0.01083 -0.01894 0.00000 -0.10689 0.00000 37 3PX -0.02997 0.18001 0.00000 0.00911 0.00000 38 3PY 0.00000 0.00000 0.06681 0.00000 0.29354 39 3PZ -0.10632 -0.06925 0.00000 0.09976 0.00000 40 4XX -0.00545 0.02898 0.00000 -0.00730 0.00000 41 4YY 0.00096 0.00010 0.00000 0.00065 0.00000 42 4ZZ -0.00332 -0.02602 0.00000 0.00706 0.00000 43 4XY 0.00000 0.00000 -0.00400 0.00000 -0.01221 44 4XZ 0.01595 0.00737 0.00000 -0.00761 0.00000 45 4YZ 0.00000 0.00000 -0.00777 0.00000 -0.01995 46 4 C 1S -0.00188 0.02219 0.00000 -0.00334 0.00000 47 2S 0.01607 -0.04693 0.00000 0.01457 0.00000 48 2PX -0.15964 0.06227 0.00000 -0.14748 0.00000 49 2PY 0.00000 0.00000 0.31550 0.00000 -0.04845 50 2PZ -0.25119 -0.16696 0.00000 0.11645 0.00000 51 3S -0.05672 -0.04442 0.00000 0.00658 0.00000 52 3PX -0.04070 0.02944 0.00000 -0.06203 0.00000 53 3PY 0.00000 0.00000 0.20817 0.00000 -0.04406 54 3PZ -0.06801 -0.05347 0.00000 -0.03221 0.00000 55 4XX -0.01834 -0.00102 0.00000 -0.04301 0.00000 56 4YY -0.00357 -0.00039 0.00000 0.00176 0.00000 57 4ZZ 0.01515 0.00139 0.00000 0.04212 0.00000 58 4XY 0.00000 0.00000 -0.01806 0.00000 0.00504 59 4XZ 0.02064 0.00067 0.00000 -0.02148 0.00000 60 4YZ 0.00000 0.00000 -0.02062 0.00000 0.02617 61 5 H 1S -0.09671 0.20302 0.00000 -0.04208 0.00000 62 2S -0.08064 0.13134 0.00000 -0.03914 0.00000 63 6 H 1S -0.09511 0.02039 0.00000 -0.15912 0.00000 64 2S -0.08217 0.02348 0.00000 -0.18539 0.00000 65 7 H 1S -0.12036 -0.15057 0.00000 0.05518 0.00000 66 2S -0.09766 -0.10013 0.00000 0.05104 0.00000 67 8 H 1S -0.03700 0.20656 0.00000 -0.02073 0.00000 68 2S -0.03892 0.15793 0.00000 -0.02555 0.00000 16 17 18 19 20 V V V V V EIGENVALUES -- 0.08907 0.22300 0.24666 0.26016 0.29861 1 1 O 1S 0.00000 0.00000 0.01377 0.00718 0.00951 2 2S 0.00000 0.00000 -0.02489 -0.00084 0.02017 3 2PX 0.00000 0.00000 -0.06475 0.01221 0.03319 4 2PY 0.29356 0.22608 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.03277 -0.02166 0.03168 6 3S 0.00000 0.00000 -0.14811 -0.13661 -0.31678 7 3PX 0.00000 0.00000 -0.16777 0.06152 0.01064 8 3PY 0.35326 0.36458 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.02183 -0.07372 -0.06367 10 4XX 0.00000 0.00000 -0.00092 0.00466 0.01581 11 4YY 0.00000 0.00000 0.00408 0.00369 0.00993 12 4ZZ 0.00000 0.00000 0.00378 0.00741 0.00510 13 4XY 0.00310 -0.00546 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00333 -0.00199 -0.01070 15 4YZ 0.00124 0.00098 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.01717 -0.07129 -0.00947 17 2S 0.00000 0.00000 0.00142 0.08046 0.01540 18 2PX 0.00000 0.00000 -0.07968 -0.14906 0.11308 19 2PY -0.19320 0.33100 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.00232 -0.04224 -0.15091 21 3S 0.00000 0.00000 0.63157 1.15380 -0.00889 22 3PX 0.00000 0.00000 -0.33594 -0.33858 0.43608 23 3PY -0.33651 0.73807 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.27017 -0.17454 -0.44379 25 4XX 0.00000 0.00000 -0.00472 -0.01992 0.00878 26 4YY 0.00000 0.00000 -0.00115 -0.00272 0.00387 27 4ZZ 0.00000 0.00000 0.00193 0.01398 -0.01222 28 4XY 0.00143 -0.01981 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00420 0.00499 0.02346 30 4YZ 0.02883 0.00706 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.10601 -0.00063 -0.04344 32 2S 0.00000 0.00000 0.11742 0.01032 0.05101 33 2PX 0.00000 0.00000 0.09544 -0.14776 0.17783 34 2PY 0.30975 -0.17566 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.13056 0.09929 -0.08556 36 3S 0.00000 0.00000 1.90196 0.00139 0.69537 37 3PX 0.00000 0.00000 0.38284 -0.49965 0.72461 38 3PY 0.50868 -0.54463 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.54407 0.43430 -0.41324 40 4XX 0.00000 0.00000 -0.00105 0.00326 -0.01829 41 4YY 0.00000 0.00000 -0.00695 0.00347 -0.00065 42 4ZZ 0.00000 0.00000 -0.00655 -0.00638 0.01224 43 4XY 0.00407 -0.01933 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01024 0.00692 -0.00685 45 4YZ 0.01139 -0.01729 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.03545 0.05799 0.09392 47 2S 0.00000 0.00000 0.05538 -0.05592 -0.13087 48 2PX 0.00000 0.00000 0.11802 -0.17699 -0.11988 49 2PY -0.29210 -0.33579 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.03467 -0.02680 -0.10683 51 3S 0.00000 0.00000 0.52732 -1.04541 -1.39112 52 3PX 0.00000 0.00000 0.51969 -0.56107 -0.67146 53 3PY -0.37847 -0.67746 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.32075 -0.19627 -0.55513 55 4XX 0.00000 0.00000 0.00810 0.00981 0.00593 56 4YY 0.00000 0.00000 0.00132 0.00563 -0.00424 57 4ZZ 0.00000 0.00000 -0.01357 -0.00423 0.01697 58 4XY -0.00729 -0.02706 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01219 -0.01444 -0.00054 60 4YZ -0.02802 0.00059 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00320 -0.06085 0.00533 62 2S 0.00000 0.00000 -0.53412 -1.27368 0.57726 63 6 H 1S 0.00000 0.00000 0.03880 0.03126 0.03685 64 2S 0.00000 0.00000 -0.83444 1.30266 1.47140 65 7 H 1S 0.00000 0.00000 -0.04230 -0.00637 0.03580 66 2S 0.00000 0.00000 -1.30179 -0.80176 0.64484 67 8 H 1S 0.00000 0.00000 -0.00946 0.00076 -0.05870 68 2S 0.00000 0.00000 -1.28196 0.75273 -1.41698 21 22 23 24 25 V V V V V EIGENVALUES -- 0.33265 0.41820 0.47281 0.50385 0.71280 1 1 O 1S 0.00685 -0.09681 -0.03442 0.04001 0.02007 2 2S -0.00882 0.05185 0.10971 0.02891 0.05882 3 2PX 0.06620 0.12676 -0.01130 0.00184 -0.12141 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.03263 0.08417 0.13678 -0.07568 0.16194 6 3S -0.14700 2.01693 0.28225 -1.03836 -0.79720 7 3PX 0.08620 0.62144 0.04322 0.03168 -0.24322 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.09934 0.62691 0.30114 -0.58586 -0.22860 10 4XX -0.00014 -0.04000 0.01517 0.01689 0.04033 11 4YY 0.00152 -0.06239 0.00365 0.05164 0.04818 12 4ZZ -0.00019 -0.01360 0.01216 0.02034 -0.01578 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00464 0.03631 0.01072 -0.00859 -0.00424 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.08775 0.02466 -0.09943 0.04720 -0.07122 17 2S -0.10967 0.05057 0.08073 -0.09873 -0.26634 18 2PX 0.12739 -0.11916 0.22694 -0.11079 -0.03397 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00659 -0.05100 0.08058 0.22908 -0.41599 21 3S -1.59832 -1.34398 3.23677 0.09573 0.91561 22 3PX 1.22680 -1.41058 1.98334 -0.02412 0.74533 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.29701 0.11344 1.18702 2.96065 1.12358 25 4XX -0.01357 0.02723 0.02050 -0.01493 -0.04361 26 4YY 0.00110 0.00398 -0.00376 -0.01239 0.04505 27 4ZZ 0.01869 -0.01851 0.00333 0.02831 -0.11173 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00518 -0.01886 0.00186 -0.02033 -0.05506 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.05823 -0.03322 0.07414 0.00620 0.00575 32 2S 0.06904 -0.04757 -0.00891 0.04884 -0.39774 33 2PX -0.14567 0.06146 -0.01515 0.16938 0.35045 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.14131 0.15578 0.06688 -0.02408 0.47978 36 3S 0.82448 1.51049 -2.56652 -1.56895 -0.57661 37 3PX -1.17393 0.18731 1.02135 1.63734 -0.32132 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.72782 -0.72307 2.53569 0.60986 -0.15878 40 4XX -0.00121 -0.00888 -0.03500 0.03309 -0.03312 41 4YY -0.00334 -0.01082 0.01051 0.00581 -0.00395 42 4ZZ -0.00311 0.01736 0.01689 -0.04800 -0.04081 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00840 -0.01711 0.02376 0.01684 -0.02996 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00363 0.03418 0.05705 -0.08179 0.01825 47 2S 0.03498 0.01011 0.02353 0.04644 -0.39732 48 2PX -0.13331 -0.02381 0.09578 -0.32009 0.00956 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.11900 0.14043 -0.01134 0.26285 -0.17876 51 3S -0.46092 -0.90108 -1.29324 2.07793 1.09796 52 3PX -0.58503 0.67933 0.04944 -2.00713 -0.19733 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.03736 2.22769 -0.28537 0.61569 -0.64760 55 4XX -0.00532 -0.00162 -0.00281 -0.00900 -0.07372 56 4YY 0.00629 -0.01116 -0.00623 0.01880 -0.01821 57 4ZZ 0.00009 0.00007 0.02238 0.00029 0.04484 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00905 0.00501 0.01024 0.02089 0.01018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.01153 0.10751 0.03549 -0.00695 -0.10574 62 2S 1.90471 -0.85029 0.89230 -0.15061 0.16194 63 6 H 1S -0.03555 0.02772 0.03058 -0.08012 -0.24835 64 2S 0.73441 0.18493 0.33580 1.32672 -0.03036 65 7 H 1S 0.00292 0.06760 -0.05230 -0.17394 0.01671 66 2S -1.74063 -0.09185 -0.79944 0.48760 -0.18243 67 8 H 1S -0.01776 -0.03777 -0.14470 0.07851 0.05236 68 2S 0.76555 -0.78319 0.00439 -1.23835 0.10773 26 27 28 29 30 V V V V V EIGENVALUES -- 0.73441 0.75066 0.81029 0.81218 0.87852 1 1 O 1S 0.00000 0.02026 -0.00824 0.00000 0.00000 2 2S 0.00000 -0.15370 0.00573 0.00000 0.00000 3 2PX 0.00000 0.03198 0.14942 0.00000 0.00000 4 2PY 0.01321 0.00000 0.00000 -0.06550 -0.04269 5 2PZ 0.00000 -0.02419 -0.12914 0.00000 0.00000 6 3S 0.00000 -0.11854 0.28864 0.00000 0.00000 7 3PX 0.00000 -0.07000 0.17719 0.00000 0.00000 8 3PY 0.06233 0.00000 0.00000 -0.10228 0.10059 9 3PZ 0.00000 -0.22548 0.04107 0.00000 0.00000 10 4XX 0.00000 -0.04266 0.01369 0.00000 0.00000 11 4YY 0.00000 -0.01205 -0.01192 0.00000 0.00000 12 4ZZ 0.00000 -0.04468 0.01019 0.00000 0.00000 13 4XY 0.03103 0.00000 0.00000 -0.02458 -0.00843 14 4XZ 0.00000 -0.00025 0.01247 0.00000 0.00000 15 4YZ 0.04374 0.00000 0.00000 -0.05320 0.02825 16 2 C 1S 0.00000 0.01119 -0.02103 0.00000 0.00000 17 2S 0.00000 -0.37487 -0.47943 0.00000 0.00000 18 2PX 0.00000 -0.26818 0.08663 0.00000 0.00000 19 2PY 0.46080 0.00000 0.00000 0.25679 -0.97225 20 2PZ 0.00000 0.45201 -0.10814 0.00000 0.00000 21 3S 0.00000 0.22971 0.26715 0.00000 0.00000 22 3PX 0.00000 0.03367 -0.69335 0.00000 0.00000 23 3PY -0.24366 0.00000 0.00000 -0.42018 1.40667 24 3PZ 0.00000 -0.08278 0.31174 0.00000 0.00000 25 4XX 0.00000 -0.00828 -0.13518 0.00000 0.00000 26 4YY 0.00000 -0.00583 0.04085 0.00000 0.00000 27 4ZZ 0.00000 -0.10206 -0.05823 0.00000 0.00000 28 4XY 0.03953 0.00000 0.00000 0.03379 -0.01723 29 4XZ 0.00000 0.02560 0.06793 0.00000 0.00000 30 4YZ 0.01822 0.00000 0.00000 0.05319 0.02631 31 3 C 1S 0.00000 -0.00389 -0.03669 0.00000 0.00000 32 2S 0.00000 -0.22289 -0.49811 0.00000 0.00000 33 2PX 0.00000 -0.28928 0.02669 0.00000 0.00000 34 2PY 0.62798 0.00000 0.00000 0.69217 0.58758 35 2PZ 0.00000 0.12540 -0.15984 0.00000 0.00000 36 3S 0.00000 0.44729 1.21861 0.00000 0.00000 37 3PX 0.00000 0.94795 0.12527 0.00000 0.00000 38 3PY -0.56133 0.00000 0.00000 -0.64021 -0.92556 39 3PZ 0.00000 -0.15529 0.44597 0.00000 0.00000 40 4XX 0.00000 -0.07798 -0.07667 0.00000 0.00000 41 4YY 0.00000 0.00076 0.03943 0.00000 0.00000 42 4ZZ 0.00000 0.03157 -0.10503 0.00000 0.00000 43 4XY -0.02827 0.00000 0.00000 -0.00476 0.01032 44 4XZ 0.00000 0.00232 0.03795 0.00000 0.00000 45 4YZ -0.02754 0.00000 0.00000 -0.04038 0.03849 46 4 C 1S 0.00000 -0.05228 0.01107 0.00000 0.00000 47 2S 0.00000 -0.52338 -0.13286 0.00000 0.00000 48 2PX 0.00000 -0.02646 0.28242 0.00000 0.00000 49 2PY 0.72719 0.00000 0.00000 -0.77628 0.15359 50 2PZ 0.00000 -0.22249 -0.31294 0.00000 0.00000 51 3S 0.00000 1.28968 0.04515 0.00000 0.00000 52 3PX 0.00000 -0.11463 -0.67858 0.00000 0.00000 53 3PY -0.69546 0.00000 0.00000 1.03379 -0.49026 54 3PZ 0.00000 0.30821 1.01881 0.00000 0.00000 55 4XX 0.00000 -0.11258 0.03606 0.00000 0.00000 56 4YY 0.00000 0.03111 -0.01836 0.00000 0.00000 57 4ZZ 0.00000 -0.09714 -0.04873 0.00000 0.00000 58 4XY -0.01881 0.00000 0.00000 0.02462 -0.01101 59 4XZ 0.00000 0.08135 -0.02583 0.00000 0.00000 60 4YZ 0.00464 0.00000 0.00000 -0.00121 -0.02442 61 5 H 1S 0.00000 0.16393 -0.45800 0.00000 0.00000 62 2S 0.00000 -0.20429 -0.26021 0.00000 0.00000 63 6 H 1S 0.00000 -0.33808 0.28818 0.00000 0.00000 64 2S 0.00000 -0.07084 0.26870 0.00000 0.00000 65 7 H 1S 0.00000 0.13032 -0.43428 0.00000 0.00000 66 2S 0.00000 0.10751 -0.23658 0.00000 0.00000 67 8 H 1S 0.00000 -0.38206 -0.19988 0.00000 0.00000 68 2S 0.00000 -0.44744 -0.26435 0.00000 0.00000 31 32 33 34 35 V V V V V EIGENVALUES -- 0.89554 0.90060 1.06305 1.10160 1.12182 1 1 O 1S 0.02920 -0.03806 -0.00239 -0.00419 -0.01050 2 2S -0.06700 0.13857 0.25434 -0.24047 -0.44383 3 2PX -0.23815 0.02152 -0.23935 0.18510 0.26597 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.13536 0.21750 -0.30541 0.26026 0.30231 6 3S 0.07803 0.01437 0.29780 0.22983 0.94021 7 3PX -0.15336 0.06863 0.11049 -0.31719 -0.39198 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.14063 0.41688 0.73405 -0.44654 -0.40409 10 4XX 0.01436 -0.00733 0.08243 -0.12384 -0.21745 11 4YY -0.04099 0.04287 0.05023 -0.09155 -0.19316 12 4ZZ 0.08063 -0.03211 0.24581 -0.11614 -0.12918 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.09483 -0.09927 0.02340 -0.04318 -0.05886 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.04599 0.04115 -0.02888 0.00551 -0.01162 17 2S 0.03037 -0.34051 -0.49016 0.24485 -0.27741 18 2PX -0.14845 -0.25241 0.27006 0.16905 0.18128 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.49172 -0.16319 0.34843 -0.18509 0.30690 21 3S -0.29389 0.69249 1.61165 -0.69190 0.51958 22 3PX 0.19726 0.29666 -0.97864 -1.26670 -0.17258 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.23368 -1.04959 -1.89501 0.86745 -1.53263 25 4XX 0.04709 0.02192 -0.11978 -0.06499 0.05455 26 4YY -0.03657 -0.06265 0.00684 0.01309 -0.01662 27 4ZZ 0.07778 0.05340 -0.00298 0.09131 -0.09796 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.05688 -0.01617 -0.03175 -0.02655 -0.05805 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.06141 -0.06854 0.02717 -0.00016 0.00016 32 2S -0.18576 -0.33622 -0.31235 -0.13148 -0.54114 33 2PX -0.18793 -0.16072 0.01277 -0.82273 0.51874 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.28134 -0.26597 0.03109 0.48785 -0.11514 36 3S 0.79289 1.45249 1.34850 0.43942 1.59364 37 3PX 0.19283 -0.31498 -0.41376 2.12183 -1.40142 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.25736 0.05746 -0.21304 -1.43241 0.06052 40 4XX -0.11180 -0.06423 0.02302 0.06508 -0.11027 41 4YY 0.06256 0.05655 -0.05132 -0.01888 -0.02348 42 4ZZ -0.07069 -0.13442 0.00698 -0.07742 0.05418 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.06497 -0.01185 0.03137 0.03166 0.00476 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.02952 0.03844 -0.01448 0.04050 0.04355 47 2S 0.54054 -0.21868 -0.26848 -0.24334 0.35166 48 2PX -0.48052 0.07305 -0.75157 -0.30431 -0.39130 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.38890 0.82961 0.14574 -0.02416 0.09545 51 3S -0.18151 -0.72077 -0.35480 1.55201 -1.08287 52 3PX 0.65597 0.97056 2.96977 0.20919 0.99734 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.07496 -1.32505 -0.51002 0.19208 -0.58543 55 4XX 0.04068 0.00553 -0.00261 0.08175 0.12825 56 4YY 0.03953 -0.04286 0.00844 -0.11421 -0.07356 57 4ZZ -0.00840 0.03013 -0.19014 0.09543 0.07030 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.11463 0.07700 -0.09820 0.04543 0.12564 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.26521 0.11925 -0.19994 -0.13668 0.20780 62 2S 0.11110 -0.05796 -0.55705 -0.33215 -0.47356 63 6 H 1S -0.04702 -0.08127 0.17137 0.34955 0.44267 64 2S -0.28842 -0.57547 -1.94834 -0.70714 -0.78154 65 7 H 1S -0.17076 -0.34025 0.06026 -0.24494 0.24178 66 2S -0.22010 -0.09295 -0.18268 1.43242 -0.88068 67 8 H 1S -0.36937 -0.21825 0.21992 0.28814 -0.23913 68 2S -0.03267 0.08014 -0.08701 -1.61805 0.84973 36 37 38 39 40 V V V V V EIGENVALUES -- 1.13640 1.15851 1.19492 1.28977 1.29046 1 1 O 1S -0.00031 0.00008 0.00282 -0.01195 0.00000 2 2S 0.04676 0.07448 0.01382 -0.10715 0.00000 3 2PX 0.05831 0.07481 -0.00805 0.37367 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.97720 5 2PZ 0.04064 0.10688 -0.00205 -0.07609 0.00000 6 3S -0.36356 -0.42700 -0.04453 0.80233 0.00000 7 3PX 0.05111 -0.05657 0.03509 -0.66751 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.21330 9 3PZ -0.19627 -0.21645 -0.03739 0.30823 0.00000 10 4XX -0.02105 -0.02643 0.03079 0.03012 0.00000 11 4YY 0.08454 0.05182 -0.00732 -0.06572 0.00000 12 4ZZ -0.02478 0.01779 -0.01333 -0.09834 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.02882 14 4XZ -0.02237 -0.00817 0.01548 0.04030 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03290 16 2 C 1S 0.04405 -0.00847 -0.00514 0.03534 0.00000 17 2S -0.16899 0.45741 -0.42020 0.88233 0.00000 18 2PX 0.62519 -0.82460 0.05539 0.13604 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.03584 20 2PZ -0.46396 -0.12803 -0.08721 0.15189 0.00000 21 3S -0.18421 -0.77538 1.01656 -3.12482 0.00000 22 3PX -1.89007 2.34187 0.04859 -1.10414 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.05354 24 3PZ 2.23539 0.74494 0.39108 -2.26305 0.00000 25 4XX 0.10905 -0.03866 -0.00197 0.08834 0.00000 26 4YY -0.08152 0.06141 -0.02187 -0.01614 0.00000 27 4ZZ -0.07790 0.08310 -0.01802 0.04806 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.04567 29 4XZ 0.09425 0.10441 -0.01762 -0.04269 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 31 3 C 1S 0.00600 0.01814 0.02117 -0.02181 0.00000 32 2S 0.36237 0.04006 -1.05574 -0.59087 0.00000 33 2PX -0.07454 0.08890 -0.39701 0.17446 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.05190 35 2PZ -0.36284 -0.46919 -0.40823 -0.21985 0.00000 36 3S -0.92178 -0.99955 1.81778 3.85033 0.00000 37 3PX 0.79222 -0.42981 0.87046 -1.86616 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.06962 39 3PZ 0.45072 1.56670 0.62494 -0.05940 0.00000 40 4XX -0.01666 0.04857 0.02462 0.05125 0.00000 41 4YY -0.02714 -0.04285 -0.13924 -0.06566 0.00000 42 4ZZ 0.10035 -0.03259 -0.08818 -0.07137 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01814 44 4XZ -0.09402 -0.09327 -0.12965 0.11572 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.02433 46 4 C 1S -0.02158 0.00421 0.00197 -0.01454 0.00000 47 2S -1.15755 -0.71868 0.51147 -0.40506 0.00000 48 2PX -0.03325 -0.21781 0.26734 -0.22030 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.10486 50 2PZ -0.12462 -0.10052 0.00420 -0.15518 0.00000 51 3S 3.82571 1.44956 -1.15211 0.76529 0.00000 52 3PX -0.54038 -0.27873 -0.72710 2.10780 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.49522 54 3PZ 1.33959 0.08015 -0.04665 0.48820 0.00000 55 4XX -0.06792 0.05761 -0.02825 -0.18910 0.00000 56 4YY -0.05059 -0.05052 0.04018 0.01155 0.00000 57 4ZZ -0.04171 -0.12352 0.07089 0.11477 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00066 59 4XZ 0.00202 0.02153 0.00807 0.01068 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.04136 61 5 H 1S 0.46213 -0.37799 0.07497 0.04016 0.00000 62 2S -1.58827 1.94664 -0.22856 -0.05923 0.00000 63 6 H 1S 0.13944 0.38515 -0.23554 -0.52853 0.00000 64 2S -0.44537 -0.56661 1.06657 -0.94608 0.00000 65 7 H 1S 0.20680 0.32705 0.57184 -0.41246 0.00000 66 2S -0.25854 -1.08647 -1.01564 -0.80202 0.00000 67 8 H 1S -0.00415 0.18067 0.61427 0.24641 0.00000 68 2S -0.14315 0.20732 -1.50004 0.16364 0.00000 41 42 43 44 45 V V V V V EIGENVALUES -- 1.30983 1.39294 1.52560 1.59628 1.70911 1 1 O 1S -0.01082 0.00688 0.04246 0.00000 0.00000 2 2S 0.00080 0.16137 0.44700 0.00000 0.00000 3 2PX -0.16159 0.62573 0.08839 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.04120 0.02627 5 2PZ 0.51427 -0.27999 -0.10414 0.00000 0.00000 6 3S 0.63369 -0.44963 -1.80528 0.00000 0.00000 7 3PX 0.08379 -1.17554 -0.29969 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.06695 0.15623 9 3PZ -0.52701 0.49960 -0.27314 0.00000 0.00000 10 4XX -0.01826 0.13377 0.10096 0.00000 0.00000 11 4YY -0.09273 0.01413 0.16339 0.00000 0.00000 12 4ZZ 0.02412 -0.02727 0.18576 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.19768 -0.14283 14 4XZ 0.01837 0.05449 0.03252 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02549 -0.21164 16 2 C 1S -0.02725 -0.03695 -0.01953 0.00000 0.00000 17 2S -0.82356 -0.96304 -0.61082 0.00000 0.00000 18 2PX -0.01298 -0.19252 -0.29864 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.03598 -0.16557 20 2PZ 0.01724 -0.19222 0.14500 0.00000 0.00000 21 3S 2.79097 4.55580 2.00621 0.00000 0.00000 22 3PX 0.00137 0.96752 4.00601 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05419 0.07740 24 3PZ -0.97263 0.78095 -0.80235 0.00000 0.00000 25 4XX -0.09984 -0.08301 0.08603 0.00000 0.00000 26 4YY -0.00167 -0.01732 0.01575 0.00000 0.00000 27 4ZZ -0.03899 0.01341 -0.14589 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.11783 0.57368 29 4XZ 0.07490 0.00619 -0.00477 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.53898 0.12446 31 3 C 1S 0.01306 0.02072 0.00926 0.00000 0.00000 32 2S 0.81095 0.80639 0.15061 0.00000 0.00000 33 2PX -0.02194 -0.07729 -0.02347 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.12199 -0.11184 35 2PZ -0.30872 -0.04020 0.16446 0.00000 0.00000 36 3S -1.53997 -3.52963 -2.09788 0.00000 0.00000 37 3PX -0.53110 0.96904 -1.63104 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00410 0.00487 39 3PZ 1.09046 0.70273 1.60309 0.00000 0.00000 40 4XX 0.13279 0.02675 0.09534 0.00000 0.00000 41 4YY 0.02166 0.05068 0.07757 0.00000 0.00000 42 4ZZ -0.02359 0.02222 -0.14554 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.30592 -0.02913 44 4XZ 0.00668 -0.10387 0.00273 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.19191 -0.48329 46 4 C 1S 0.01630 0.02250 0.02843 0.00000 0.00000 47 2S 0.22326 0.34247 0.10919 0.00000 0.00000 48 2PX -0.07103 -0.19353 0.04445 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.01545 0.11360 50 2PZ -0.17626 0.16696 -0.24286 0.00000 0.00000 51 3S -1.11941 -0.81523 -1.65351 0.00000 0.00000 52 3PX 1.31932 1.03014 -1.18183 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06674 -0.15874 54 3PZ 0.15140 -1.44265 -1.61056 0.00000 0.00000 55 4XX -0.02480 -0.06122 0.00675 0.00000 0.00000 56 4YY 0.02942 -0.00769 0.03914 0.00000 0.00000 57 4ZZ 0.01070 0.10002 -0.06142 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.31046 0.20603 59 4XZ 0.14363 -0.01124 0.09781 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.45005 0.32595 61 5 H 1S -0.24339 -0.19669 0.85774 0.00000 0.00000 62 2S -0.33288 -0.12629 1.31257 0.00000 0.00000 63 6 H 1S -0.42624 -0.04313 0.46310 0.00000 0.00000 64 2S -0.22159 -0.47987 0.56954 0.00000 0.00000 65 7 H 1S -0.20354 0.22127 -0.53346 0.00000 0.00000 66 2S -0.15211 0.39893 -0.36894 0.00000 0.00000 67 8 H 1S 0.26043 -0.09998 0.61229 0.00000 0.00000 68 2S 0.44823 0.22508 0.87425 0.00000 0.00000 46 47 48 49 50 V V V V V EIGENVALUES -- 1.76807 1.80812 1.93350 2.00581 2.09199 1 1 O 1S -0.10207 0.00000 0.00000 -0.03949 0.00932 2 2S -1.63568 0.00000 0.00000 -0.68765 0.10324 3 2PX -0.18548 0.00000 0.00000 0.07328 0.15999 4 2PY 0.00000 0.11630 -0.04260 0.00000 0.00000 5 2PZ -0.26495 0.00000 0.00000 -0.16165 -0.14157 6 3S 5.23084 0.00000 0.00000 2.36292 -0.51858 7 3PX 0.87398 0.00000 0.00000 0.13068 -0.34515 8 3PY 0.00000 0.05736 0.07140 0.00000 0.00000 9 3PZ 1.60410 0.00000 0.00000 0.85134 0.05137 10 4XX -0.24496 0.00000 0.00000 -0.51028 0.05018 11 4YY -0.48624 0.00000 0.00000 0.22511 -0.51613 12 4ZZ -0.53123 0.00000 0.00000 -0.16239 0.52345 13 4XY 0.00000 -0.05562 0.27562 0.00000 0.00000 14 4XZ -0.14079 0.00000 0.00000 0.04800 -0.42205 15 4YZ 0.00000 -0.45463 -0.13317 0.00000 0.00000 16 2 C 1S -0.02431 0.00000 0.00000 -0.01576 -0.01939 17 2S -0.58689 0.00000 0.00000 0.22191 0.14047 18 2PX -0.15117 0.00000 0.00000 0.12104 -0.03260 19 2PY 0.00000 0.04320 0.02908 0.00000 0.00000 20 2PZ 0.00974 0.00000 0.00000 -0.23334 -0.21005 21 3S 2.37472 0.00000 0.00000 0.44051 0.38719 22 3PX 1.06876 0.00000 0.00000 -0.36877 0.36979 23 3PY 0.00000 0.07633 0.18533 0.00000 0.00000 24 3PZ -0.59678 0.00000 0.00000 -0.67137 0.64214 25 4XX -0.00869 0.00000 0.00000 -0.00466 0.13804 26 4YY -0.10800 0.00000 0.00000 0.35270 -0.08786 27 4ZZ 0.09242 0.00000 0.00000 -0.28699 -0.10293 28 4XY 0.00000 -0.27878 -0.07082 0.00000 0.00000 29 4XZ -0.01790 0.00000 0.00000 0.29132 0.18999 30 4YZ 0.00000 -0.02715 -0.10861 0.00000 0.00000 31 3 C 1S 0.01624 0.00000 0.00000 0.00943 -0.00076 32 2S 0.34276 0.00000 0.00000 0.03440 -0.02080 33 2PX 0.06993 0.00000 0.00000 -0.09797 -0.03476 34 2PY 0.00000 0.07405 0.03758 0.00000 0.00000 35 2PZ -0.11870 0.00000 0.00000 0.01671 0.12258 36 3S -1.24543 0.00000 0.00000 0.29375 -0.54389 37 3PX -0.62332 0.00000 0.00000 -0.37112 0.10430 38 3PY 0.00000 -0.07529 -0.08344 0.00000 0.00000 39 3PZ 1.41768 0.00000 0.00000 0.01877 0.26114 40 4XX 0.15509 0.00000 0.00000 -0.21018 -0.08950 41 4YY -0.11667 0.00000 0.00000 0.15445 -0.13450 42 4ZZ -0.02665 0.00000 0.00000 0.06379 0.17537 43 4XY 0.00000 -0.08997 0.80946 0.00000 0.00000 44 4XZ -0.01917 0.00000 0.00000 0.03150 -0.03726 45 4YZ 0.00000 0.35028 -0.29812 0.00000 0.00000 46 4 C 1S -0.01010 0.00000 0.00000 0.00309 -0.02673 47 2S -0.01355 0.00000 0.00000 0.45424 0.00650 48 2PX -0.02945 0.00000 0.00000 -0.13176 0.13797 49 2PY 0.00000 0.15605 0.03392 0.00000 0.00000 50 2PZ -0.03639 0.00000 0.00000 0.25498 -0.00934 51 3S -3.50536 0.00000 0.00000 -1.95500 0.68163 52 3PX 1.84100 0.00000 0.00000 1.63400 0.11926 53 3PY 0.00000 -0.08974 -0.17099 0.00000 0.00000 54 3PZ 1.23621 0.00000 0.00000 0.14995 -0.41840 55 4XX 0.04804 0.00000 0.00000 -0.02360 0.44749 56 4YY -0.07880 0.00000 0.00000 0.41665 -0.23042 57 4ZZ -0.03154 0.00000 0.00000 -0.33840 -0.23076 58 4XY 0.00000 0.60026 0.25487 0.00000 0.00000 59 4XZ -0.23588 0.00000 0.00000 0.22841 0.11878 60 4YZ 0.00000 0.20192 -0.25156 0.00000 0.00000 61 5 H 1S 0.07185 0.00000 0.00000 -0.10920 -0.05762 62 2S 0.17762 0.00000 0.00000 -0.11516 0.14389 63 6 H 1S -0.00629 0.00000 0.00000 -0.13539 -0.54604 64 2S -0.32949 0.00000 0.00000 -0.38801 -0.01529 65 7 H 1S -0.20772 0.00000 0.00000 -0.11107 -0.15593 66 2S -0.52272 0.00000 0.00000 -0.04682 -0.02056 67 8 H 1S 0.21688 0.00000 0.00000 0.31473 0.13694 68 2S 0.28859 0.00000 0.00000 0.04323 -0.06473 51 52 53 54 55 V V V V V EIGENVALUES -- 2.13580 2.22252 2.29845 2.35392 2.41927 1 1 O 1S 0.00000 0.00290 -0.00737 -0.00126 0.00000 2 2S 0.00000 -0.03583 0.06340 -0.24462 0.00000 3 2PX 0.00000 -0.11135 0.15191 -0.02493 0.00000 4 2PY -0.04502 0.00000 0.00000 0.00000 -0.06273 5 2PZ 0.00000 -0.14873 0.00444 -0.20760 0.00000 6 3S 0.00000 -0.11937 0.05063 0.56427 0.00000 7 3PX 0.00000 -0.01019 -0.26528 -0.10869 0.00000 8 3PY 0.06594 0.00000 0.00000 0.00000 0.17001 9 3PZ 0.00000 0.05966 0.17563 0.33797 0.00000 10 4XX 0.00000 -0.28189 -0.47833 -0.51422 0.00000 11 4YY 0.00000 0.23774 0.41361 0.08229 0.00000 12 4ZZ 0.00000 -0.04028 0.07098 0.29821 0.00000 13 4XY 0.77540 0.00000 0.00000 0.00000 -0.19684 14 4XZ 0.00000 0.20285 0.15036 -0.13599 0.00000 15 4YZ -0.31180 0.00000 0.00000 0.00000 0.43644 16 2 C 1S 0.00000 -0.03362 -0.02835 0.00034 0.00000 17 2S 0.00000 -0.23062 -0.42971 0.24901 0.00000 18 2PX 0.00000 -0.17000 0.01020 0.21121 0.00000 19 2PY -0.05438 0.00000 0.00000 0.00000 0.06003 20 2PZ 0.00000 0.00517 -0.11992 0.05856 0.00000 21 3S 0.00000 0.90584 1.35958 0.40549 0.00000 22 3PX 0.00000 -0.01807 0.96572 -0.38296 0.00000 23 3PY 0.14018 0.00000 0.00000 0.00000 0.34551 24 3PZ 0.00000 -0.47583 -0.44731 -0.72212 0.00000 25 4XX 0.00000 0.60167 -0.36306 0.02120 0.00000 26 4YY 0.00000 -0.52287 -0.19150 0.16049 0.00000 27 4ZZ 0.00000 -0.11752 0.46651 -0.03775 0.00000 28 4XY 0.36834 0.00000 0.00000 0.00000 0.61951 29 4XZ 0.00000 -0.02627 0.15857 -0.57151 0.00000 30 4YZ -0.28469 0.00000 0.00000 0.00000 -0.21484 31 3 C 1S 0.00000 -0.02894 -0.01194 0.01431 0.00000 32 2S 0.00000 -0.11134 -0.17224 0.33116 0.00000 33 2PX 0.00000 -0.05625 0.24093 -0.03914 0.00000 34 2PY 0.01083 0.00000 0.00000 0.00000 -0.01420 35 2PZ 0.00000 0.14461 0.11105 -0.26018 0.00000 36 3S 0.00000 0.50248 -0.21304 -0.01218 0.00000 37 3PX 0.00000 -0.18455 -0.31217 0.19496 0.00000 38 3PY -0.04535 0.00000 0.00000 0.00000 -0.17623 39 3PZ 0.00000 0.13894 0.14603 0.20857 0.00000 40 4XX 0.00000 0.08503 0.27808 0.40611 0.00000 41 4YY 0.00000 -0.53656 -0.28857 0.19039 0.00000 42 4ZZ 0.00000 0.38348 -0.12399 -0.43133 0.00000 43 4XY -0.26963 0.00000 0.00000 0.00000 0.05799 44 4XZ 0.00000 -0.26877 0.31526 -0.33762 0.00000 45 4YZ 0.17515 0.00000 0.00000 0.00000 0.44504 46 4 C 1S 0.00000 -0.00962 0.01320 0.00229 0.00000 47 2S 0.00000 0.19214 0.11015 -0.06230 0.00000 48 2PX 0.00000 -0.04684 0.18923 0.07062 0.00000 49 2PY -0.07105 0.00000 0.00000 0.00000 -0.06439 50 2PZ 0.00000 -0.01081 -0.07917 -0.23495 0.00000 51 3S 0.00000 -0.56408 -0.90668 -0.40639 0.00000 52 3PX 0.00000 0.19831 0.64338 0.91293 0.00000 53 3PY -0.11763 0.00000 0.00000 0.00000 -0.29323 54 3PZ 0.00000 -0.52031 -0.69635 -0.15005 0.00000 55 4XX 0.00000 -0.07290 0.43157 0.03448 0.00000 56 4YY 0.00000 -0.18126 -0.25751 -0.12107 0.00000 57 4ZZ 0.00000 0.13458 -0.21113 0.05801 0.00000 58 4XY -0.11225 0.00000 0.00000 0.00000 0.53961 59 4XZ 0.00000 0.23227 -0.10580 0.22066 0.00000 60 4YZ -0.04032 0.00000 0.00000 0.00000 -0.36124 61 5 H 1S 0.00000 -0.58799 0.39762 -0.10533 0.00000 62 2S 0.00000 -0.00650 0.15298 -0.12376 0.00000 63 6 H 1S 0.00000 0.08421 -0.45883 -0.19403 0.00000 64 2S 0.00000 -0.07001 -0.11636 -0.36711 0.00000 65 7 H 1S 0.00000 -0.51874 0.18241 0.06365 0.00000 66 2S 0.00000 -0.04374 -0.17241 0.00236 0.00000 67 8 H 1S 0.00000 -0.05360 -0.19555 -0.35251 0.00000 68 2S 0.00000 0.01994 0.21072 0.10083 0.00000 56 57 58 59 60 V V V V V EIGENVALUES -- 2.47697 2.61112 2.69558 2.69963 2.86477 1 1 O 1S -0.00713 0.00472 -0.00400 0.00000 0.00000 2 2S 0.22220 -0.21229 0.02846 0.00000 0.00000 3 2PX 0.19905 -0.20651 0.11735 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.01225 -0.01907 5 2PZ 0.27856 -0.30383 0.09572 0.00000 0.00000 6 3S 0.05915 -0.22747 0.36401 0.00000 0.00000 7 3PX -0.10738 0.13357 -0.27572 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04196 0.41958 9 3PZ -0.03765 0.07139 0.21557 0.00000 0.00000 10 4XX 0.14109 0.20501 -0.29902 0.00000 0.00000 11 4YY -0.03179 -0.33914 0.04374 0.00000 0.00000 12 4ZZ 0.06249 -0.07334 0.31427 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.08574 0.55956 14 4XZ -0.15019 0.06050 -0.37751 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.12365 0.79816 16 2 C 1S -0.00267 -0.01430 -0.06527 0.00000 0.00000 17 2S 0.12076 0.06450 -0.53129 0.00000 0.00000 18 2PX 0.10357 0.02071 -0.16867 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.08804 -0.02698 20 2PZ -0.02051 -0.42457 -0.26748 0.00000 0.00000 21 3S -0.17215 -0.19386 2.26975 0.00000 0.00000 22 3PX 0.07842 0.06250 0.62869 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16397 0.00415 24 3PZ -0.80160 0.32093 -0.74210 0.00000 0.00000 25 4XX -0.19646 -0.05406 0.32374 0.00000 0.00000 26 4YY 0.14500 -0.00336 -0.63033 0.00000 0.00000 27 4ZZ 0.06780 -0.05325 0.15723 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.33120 -0.16286 29 4XZ -0.03748 0.09910 -0.32658 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.84846 0.10244 31 3 C 1S -0.03716 -0.02732 0.01268 0.00000 0.00000 32 2S -0.23798 -0.11091 0.11187 0.00000 0.00000 33 2PX 0.06306 0.04278 -0.03644 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.11523 0.00248 35 2PZ 0.09234 -0.01610 -0.05547 0.00000 0.00000 36 3S 1.16341 0.24012 -0.74192 0.00000 0.00000 37 3PX -0.16545 0.34037 -0.18398 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.21278 0.01241 39 3PZ -0.18285 -0.55863 0.05164 0.00000 0.00000 40 4XX 0.53433 0.54736 -0.12297 0.00000 0.00000 41 4YY -0.64910 -0.30776 0.19739 0.00000 0.00000 42 4ZZ 0.10480 -0.31730 -0.06131 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.47638 0.02599 44 4XZ -0.36085 0.45221 0.51706 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.64597 -0.05230 46 4 C 1S 0.06122 -0.01412 0.08831 0.00000 0.00000 47 2S 0.27134 0.08414 0.21498 0.00000 0.00000 48 2PX 0.01453 -0.05390 0.01426 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.03734 -0.20698 50 2PZ 0.07663 0.07770 -0.26803 0.00000 0.00000 51 3S -1.16029 -0.01928 -1.96537 0.00000 0.00000 52 3PX 0.33713 -0.60959 0.88589 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.05697 -0.23419 54 3PZ -0.29816 -0.50324 -0.71596 0.00000 0.00000 55 4XX -0.15135 -0.28225 -0.37892 0.00000 0.00000 56 4YY 0.69768 0.07356 0.68190 0.00000 0.00000 57 4ZZ -0.39679 0.11225 -0.05997 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.26436 0.44420 59 4XZ -0.24615 0.72717 -0.08388 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.19168 0.82882 61 5 H 1S 0.19713 0.09326 -0.35745 0.00000 0.00000 62 2S 0.03816 0.00196 0.12298 0.00000 0.00000 63 6 H 1S 0.15339 0.40357 0.26613 0.00000 0.00000 64 2S -0.03797 0.10427 -0.28406 0.00000 0.00000 65 7 H 1S -0.40298 0.38310 0.33208 0.00000 0.00000 66 2S 0.02709 0.13946 0.00197 0.00000 0.00000 67 8 H 1S -0.50877 -0.48527 0.17871 0.00000 0.00000 68 2S 0.05890 -0.02008 0.18774 0.00000 0.00000 61 62 63 64 65 V V V V V EIGENVALUES -- 2.93288 3.13969 3.24726 3.31569 4.20473 1 1 O 1S -0.00205 0.01289 -0.01952 -0.03442 -0.52140 2 2S 0.05056 0.34008 -0.61631 -0.54206 -0.21081 3 2PX 0.04176 0.04522 0.03107 0.16191 -0.13557 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.01911 0.12843 0.03724 0.22830 -0.22744 6 3S -0.04523 -0.92461 1.86693 2.30353 5.85221 7 3PX 0.03780 -0.21631 0.32550 0.84920 0.61781 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.10942 -0.42394 1.09517 1.07383 1.15200 10 4XX 0.35572 -0.12703 -0.40459 0.21338 -1.76049 11 4YY 0.03503 0.19203 -0.40492 -0.45876 -1.78967 12 4ZZ -0.40042 0.06548 0.90006 0.44171 -1.55116 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05566 -0.21797 0.39844 1.02943 0.13871 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.09003 0.05466 -0.03156 0.00276 0.03660 17 2S 0.10954 0.03811 0.01383 -0.12386 -0.34416 18 2PX 0.36488 -0.03906 0.10767 -0.08195 0.03613 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.35861 0.16103 0.34873 -0.19484 0.01233 21 3S 2.53163 -1.18714 1.52196 -0.01182 0.63955 22 3PX 0.92342 -0.55695 0.59234 -0.04439 -0.04705 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.65008 1.01492 0.50251 -0.46387 -0.28286 25 4XX 0.30850 0.67901 -0.22934 0.34826 0.14465 26 4YY -0.71726 0.25465 -0.19491 0.03346 0.18256 27 4ZZ 0.39810 -0.78214 0.40680 -0.37130 0.22334 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.44128 0.52600 0.67115 -0.40035 0.05824 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.06890 -0.00191 0.03405 -0.00178 -0.00663 32 2S -0.11854 -0.01189 -0.12945 0.16664 0.20126 33 2PX 0.29185 -0.05329 0.26438 -0.15941 0.04681 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.46503 0.05089 0.36521 -0.22831 -0.00266 36 3S -2.16464 -0.01169 -1.30003 0.24076 -0.11360 37 3PX 0.59640 0.56335 0.23308 -0.21167 -0.13848 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.92668 -0.26212 0.71004 0.01822 0.39927 40 4XX 0.21297 0.57378 -0.03773 0.13538 -0.10103 41 4YY 0.57416 -0.01590 0.22548 -0.02694 -0.01471 42 4ZZ -0.71957 -0.58197 -0.23605 -0.02857 -0.12639 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.52633 0.23195 -0.47634 0.34033 -0.06007 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.03624 -0.05314 -0.01764 0.01063 0.06705 47 2S 0.11467 0.24600 -0.57327 -0.90141 -0.60164 48 2PX -0.05448 -0.19459 0.38748 0.51632 -0.03918 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.09954 0.08672 0.60200 0.82229 -0.00965 51 3S -0.78245 1.76073 -0.99975 -1.56160 -2.43115 52 3PX -0.07848 -0.66400 0.60425 0.55997 1.26776 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.29797 0.46048 0.25258 0.60231 1.01507 55 4XX 0.43665 -0.14058 -0.64701 0.44116 0.29415 56 4YY 0.19608 -0.35982 0.20399 0.38447 0.42048 57 4ZZ -0.47133 0.36029 0.33284 -0.75832 0.35002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.22018 -0.57966 -0.41274 -0.54611 0.02025 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.21061 -0.31765 0.13455 -0.21131 -0.03166 62 2S 0.21127 0.01116 0.04993 0.10397 -0.08695 63 6 H 1S -0.13366 -0.01348 0.28124 -0.18283 -0.00779 64 2S 0.23875 0.09404 -0.26498 0.07158 -0.20045 65 7 H 1S 0.18300 0.33033 -0.06452 0.10420 -0.02384 66 2S -0.04222 0.06003 -0.08912 -0.10984 -0.20344 67 8 H 1S -0.06411 -0.36130 0.04556 0.01289 0.09355 68 2S 0.03009 -0.17439 0.03627 0.03123 -0.00301 66 67 68 V V V EIGENVALUES -- 4.44435 4.55513 4.78013 1 1 O 1S -0.09462 0.08582 0.01587 2 2S -0.05645 0.10043 0.05942 3 2PX 0.06338 -0.05067 -0.06543 4 2PY 0.00000 0.00000 0.00000 5 2PZ 0.10429 -0.07177 -0.09328 6 3S 1.33081 -1.29905 -0.39211 7 3PX 0.27203 -0.24653 -0.18408 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.45265 -0.43558 -0.23720 10 4XX -0.25753 0.22611 -0.04434 11 4YY -0.35117 0.33249 0.12633 12 4ZZ -0.10118 0.09362 -0.11287 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.19442 -0.16262 -0.14636 15 4YZ 0.00000 0.00000 0.00000 16 2 C 1S -0.30962 0.00305 -0.35918 17 2S 1.93809 0.15997 2.26038 18 2PX 0.02950 0.10044 -0.18637 19 2PY 0.00000 0.00000 0.00000 20 2PZ -0.02326 0.26045 -0.09452 21 3S 1.18426 -0.56157 1.97929 22 3PX 0.16709 -0.06252 0.21442 23 3PY 0.00000 0.00000 0.00000 24 3PZ -0.10611 -0.07498 0.03342 25 4XX -1.17620 0.04283 -1.50517 26 4YY -1.20256 -0.01632 -1.34294 27 4ZZ -1.06431 0.03074 -1.76921 28 4XY 0.00000 0.00000 0.00000 29 4XZ -0.08192 0.22909 -0.03973 30 4YZ 0.00000 0.00000 0.00000 31 3 C 1S -0.17964 -0.40285 0.16541 32 2S 1.38830 2.49200 -1.02423 33 2PX -0.04722 0.05407 -0.15947 34 2PY 0.00000 0.00000 0.00000 35 2PZ -0.13047 0.13941 -0.21217 36 3S 0.12100 1.74838 -1.22859 37 3PX -0.09610 0.09143 0.10225 38 3PY 0.00000 0.00000 0.00000 39 3PZ 0.40124 -0.23987 0.11329 40 4XX -0.74953 -1.57457 0.77906 41 4YY -0.69454 -1.54744 0.58684 42 4ZZ -0.69543 -1.66918 0.87059 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.05914 -0.08460 0.18610 45 4YZ 0.00000 0.00000 0.00000 46 4 C 1S -0.29209 0.25432 0.25526 47 2S 1.86030 -1.52692 -1.60648 48 2PX 0.07472 -0.08560 -0.14012 49 2PY 0.00000 0.00000 0.00000 50 2PZ 0.18420 -0.09878 -0.04460 51 3S -0.17840 -0.17749 -0.98019 52 3PX 0.46029 -0.51240 -0.13823 53 3PY 0.00000 0.00000 0.00000 54 3PZ 0.25693 -0.39568 -0.38646 55 4XX -1.17843 1.01761 1.08174 56 4YY -1.05982 0.91418 0.90316 57 4ZZ -1.21775 1.12393 1.32352 58 4XY 0.00000 0.00000 0.00000 59 4XZ -0.19683 0.08611 -0.03534 60 4YZ 0.00000 0.00000 0.00000 61 5 H 1S 0.14174 0.01037 0.12082 62 2S -0.21682 0.04366 -0.31696 63 6 H 1S 0.14498 -0.08766 -0.08504 64 2S -0.31602 0.38953 0.29236 65 7 H 1S 0.06854 0.16312 -0.04855 66 2S -0.30681 -0.27686 0.21606 67 8 H 1S 0.15136 0.09573 -0.07276 68 2S -0.08229 -0.43384 0.20051 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.08073 2 2S -0.18661 0.51252 3 2PX 0.01545 -0.02411 0.65605 4 2PY 0.00000 0.00000 0.00000 0.64114 5 2PZ 0.02701 -0.06097 -0.20009 0.00000 0.56437 6 3S -0.23435 0.54402 -0.13432 0.00000 -0.14408 7 3PX 0.01151 -0.02053 0.45928 0.00000 -0.17282 8 3PY 0.00000 0.00000 0.00000 0.49397 0.00000 9 3PZ 0.01834 -0.04612 -0.18528 0.00000 0.37023 10 4XX -0.00867 0.00283 0.02670 0.00000 -0.01469 11 4YY -0.00827 0.00010 0.00072 0.00000 -0.00543 12 4ZZ -0.00899 0.00324 -0.01116 0.00000 0.03331 13 4XY 0.00000 0.00000 0.00000 0.02359 0.00000 14 4XZ -0.00051 0.00147 0.02052 0.00000 0.00941 15 4YZ 0.00000 0.00000 0.00000 0.03392 0.00000 16 2 C 1S -0.00233 0.00474 -0.01717 0.00000 0.02405 17 2S 0.00530 -0.01084 0.02796 0.00000 -0.04451 18 2PX -0.00035 0.00097 0.01557 0.00000 -0.00875 19 2PY 0.00000 0.00000 0.00000 -0.06257 0.00000 20 2PZ -0.01586 0.03536 -0.08767 0.00000 0.02632 21 3S 0.00291 -0.00238 0.18614 0.00000 -0.14851 22 3PX -0.00146 0.00500 0.08018 0.00000 -0.05142 23 3PY 0.00000 0.00000 0.00000 -0.07598 0.00000 24 3PZ -0.00121 0.00314 -0.01938 0.00000 0.01449 25 4XX 0.00006 -0.00007 -0.00092 0.00000 -0.00523 26 4YY -0.00025 0.00048 -0.00054 0.00000 0.00080 27 4ZZ -0.00050 0.00078 0.00375 0.00000 0.00684 28 4XY 0.00000 0.00000 0.00000 -0.00146 0.00000 29 4XZ -0.00096 0.00219 -0.00409 0.00000 0.00101 30 4YZ 0.00000 0.00000 0.00000 -0.00173 0.00000 31 3 C 1S 0.00162 -0.00384 0.00498 0.00000 -0.00491 32 2S -0.00378 0.00838 -0.00645 0.00000 0.01184 33 2PX 0.00047 -0.00096 0.01080 0.00000 -0.02019 34 2PY 0.00000 0.00000 0.00000 0.00398 0.00000 35 2PZ 0.01008 -0.02371 0.04009 0.00000 0.02300 36 3S -0.00395 0.00660 -0.08718 0.00000 0.06532 37 3PX 0.00146 -0.00270 0.02030 0.00000 -0.02710 38 3PY 0.00000 0.00000 0.00000 0.01566 0.00000 39 3PZ 0.00368 -0.00750 0.06385 0.00000 -0.00878 40 4XX -0.00032 0.00072 -0.00258 0.00000 0.00070 41 4YY 0.00003 0.00000 0.00083 0.00000 0.00019 42 4ZZ 0.00048 -0.00115 0.00149 0.00000 0.00044 43 4XY 0.00000 0.00000 0.00000 0.00166 0.00000 44 4XZ -0.00052 0.00129 -0.00327 0.00000 -0.00172 45 4YZ 0.00000 0.00000 0.00000 0.00355 0.00000 46 4 C 1S 0.01033 -0.02079 -0.04368 0.00000 -0.07587 47 2S -0.01180 0.02325 0.10108 0.00000 0.16592 48 2PX 0.02794 -0.06773 -0.04509 0.00000 -0.16480 49 2PY 0.00000 0.00000 0.00000 0.14676 0.00000 50 2PZ 0.04776 -0.10749 -0.10591 0.00000 -0.14646 51 3S 0.02491 -0.06096 0.05198 0.00000 0.07547 52 3PX -0.00419 0.00807 -0.00197 0.00000 -0.02668 53 3PY 0.00000 0.00000 0.00000 0.05036 0.00000 54 3PZ 0.00113 -0.00235 -0.07572 0.00000 0.02797 55 4XX 0.00141 -0.00532 -0.03527 0.00000 0.01985 56 4YY 0.00304 -0.00677 -0.00474 0.00000 -0.00939 57 4ZZ -0.00642 0.01307 0.04022 0.00000 -0.01564 58 4XY 0.00000 0.00000 0.00000 -0.02070 0.00000 59 4XZ -0.01018 0.02125 -0.00977 0.00000 0.02685 60 4YZ 0.00000 0.00000 0.00000 -0.03580 0.00000 61 5 H 1S 0.00140 -0.00291 0.00060 0.00000 -0.02106 62 2S -0.00214 0.00456 -0.01502 0.00000 -0.01400 63 6 H 1S 0.00855 -0.02541 -0.06234 0.00000 0.02102 64 2S 0.00495 -0.01600 -0.13523 0.00000 0.03336 65 7 H 1S 0.00467 -0.01114 0.02040 0.00000 0.01905 66 2S 0.00489 -0.01148 0.01807 0.00000 -0.00004 67 8 H 1S -0.00191 0.00423 -0.00436 0.00000 -0.00406 68 2S -0.00158 0.00324 -0.01080 0.00000 0.00090 6 7 8 9 10 6 3S 0.62464 7 3PX -0.09240 0.32698 8 3PY 0.00000 0.00000 0.38438 9 3PZ -0.08543 -0.15205 0.00000 0.25062 10 4XX 0.00033 0.01858 0.00000 -0.01136 0.00132 11 4YY 0.00140 0.00105 0.00000 -0.00337 0.00006 12 4ZZ -0.00218 -0.00931 0.00000 0.02102 -0.00084 13 4XY 0.00000 0.00000 0.01779 0.00000 0.00000 14 4XZ -0.00527 0.01291 0.00000 0.00408 0.00070 15 4YZ 0.00000 0.00000 0.02536 0.00000 0.00000 16 2 C 1S 0.00659 -0.01770 0.00000 0.02112 -0.00002 17 2S -0.01509 0.03045 0.00000 -0.03956 0.00017 18 2PX 0.00151 0.01943 0.00000 -0.01055 -0.00196 19 2PY 0.00000 0.00000 -0.07225 0.00000 0.00000 20 2PZ 0.07295 -0.07692 0.00000 0.04585 -0.00037 21 3S -0.02607 0.15223 0.00000 -0.12384 0.00628 22 3PX -0.00561 0.06749 0.00000 -0.04545 0.00143 23 3PY 0.00000 0.00000 -0.07970 0.00000 0.00000 24 3PZ 0.01194 -0.02026 0.00000 0.01862 0.00040 25 4XX 0.00112 -0.00077 0.00000 -0.00312 0.00020 26 4YY 0.00083 -0.00074 0.00000 0.00099 0.00002 27 4ZZ -0.00232 0.00300 0.00000 0.00284 -0.00019 28 4XY 0.00000 0.00000 -0.00187 0.00000 0.00000 29 4XZ 0.00415 -0.00325 0.00000 0.00212 -0.00003 30 4YZ 0.00000 0.00000 -0.00067 0.00000 0.00000 31 3 C 1S -0.00653 0.00353 0.00000 -0.00499 0.00005 32 2S 0.01549 -0.00483 0.00000 0.01182 -0.00039 33 2PX -0.00358 0.01189 0.00000 -0.01790 0.00068 34 2PY 0.00000 0.00000 0.00136 0.00000 0.00000 35 2PZ -0.04607 0.02625 0.00000 0.00578 0.00094 36 3S 0.02211 -0.06773 0.00000 0.05502 -0.00327 37 3PX -0.00301 0.01727 0.00000 -0.02001 0.00120 38 3PY 0.00000 0.00000 0.01526 0.00000 0.00000 39 3PZ -0.02613 0.04731 0.00000 -0.01638 0.00174 40 4XX 0.00153 -0.00205 0.00000 0.00097 0.00002 41 4YY -0.00058 0.00053 0.00000 -0.00012 0.00003 42 4ZZ -0.00157 0.00129 0.00000 -0.00004 -0.00007 43 4XY 0.00000 0.00000 0.00184 0.00000 0.00000 44 4XZ 0.00287 -0.00227 0.00000 -0.00042 -0.00005 45 4YZ 0.00000 0.00000 0.00401 0.00000 0.00000 46 4 C 1S 0.00304 -0.02180 0.00000 -0.04243 -0.00081 47 2S -0.03948 0.04922 0.00000 0.08745 0.00165 48 2PX 0.00230 -0.04965 0.00000 -0.07478 0.00420 49 2PY 0.00000 0.00000 0.08790 0.00000 0.00000 50 2PZ -0.06667 -0.04614 0.00000 -0.09639 -0.00588 51 3S -0.09297 0.02215 0.00000 0.03916 0.00099 52 3PX 0.02371 -0.01221 0.00000 -0.00837 0.00197 53 3PY 0.00000 0.00000 0.01878 0.00000 0.00000 54 3PZ 0.00646 -0.05238 0.00000 0.02084 -0.00366 55 4XX 0.00015 -0.02814 0.00000 0.01734 -0.00120 56 4YY -0.00388 -0.00200 0.00000 -0.00527 -0.00011 57 4ZZ 0.00593 0.03028 0.00000 -0.01544 0.00141 58 4XY 0.00000 0.00000 -0.01559 0.00000 0.00000 59 4XZ 0.01891 -0.00946 0.00000 0.01818 -0.00042 60 4YZ 0.00000 0.00000 -0.02843 0.00000 0.00000 61 5 H 1S -0.00150 -0.00102 0.00000 -0.01349 0.00156 62 2S 0.01038 -0.01234 0.00000 -0.00644 0.00067 63 6 H 1S -0.00140 -0.06644 0.00000 0.03196 0.00005 64 2S 0.01971 -0.10972 0.00000 0.04482 -0.00334 65 7 H 1S -0.02052 0.01305 0.00000 0.00928 0.00013 66 2S -0.01703 0.01333 0.00000 -0.00271 0.00022 67 8 H 1S 0.00740 -0.00173 0.00000 -0.00227 0.00019 68 2S 0.00549 -0.00768 0.00000 0.00133 0.00000 11 12 13 14 15 11 4YY 0.00019 12 4ZZ -0.00033 0.00227 13 4XY 0.00000 0.00000 0.00103 14 4XZ -0.00016 0.00058 0.00000 0.00122 15 4YZ 0.00000 0.00000 0.00148 0.00000 0.00236 16 2 C 1S -0.00064 0.00065 0.00000 0.00042 0.00000 17 2S 0.00103 -0.00097 0.00000 -0.00095 0.00000 18 2PX 0.00027 0.00090 0.00000 -0.00016 0.00000 19 2PY 0.00000 0.00000 -0.00089 0.00000 -0.00125 20 2PZ -0.00045 -0.00287 0.00000 -0.00174 0.00000 21 3S 0.00242 -0.00550 0.00000 0.00144 0.00000 22 3PX 0.00078 -0.00103 0.00000 0.00083 0.00000 23 3PY 0.00000 0.00000 -0.00172 0.00000 -0.00358 24 3PZ -0.00031 -0.00087 0.00000 0.00001 0.00000 25 4XX 0.00007 -0.00041 0.00000 -0.00016 0.00000 26 4YY -0.00002 -0.00003 0.00000 0.00003 0.00000 27 4ZZ -0.00007 0.00069 0.00000 0.00034 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00009 29 4XZ 0.00000 -0.00014 0.00000 -0.00015 0.00000 30 4YZ 0.00000 0.00000 -0.00035 0.00000 -0.00054 31 3 C 1S -0.00001 0.00003 0.00000 -0.00001 0.00000 32 2S -0.00034 -0.00005 0.00000 0.00021 0.00000 33 2PX 0.00010 -0.00067 0.00000 -0.00042 0.00000 34 2PY 0.00000 0.00000 -0.00157 0.00000 -0.00154 35 2PZ -0.00078 0.00229 0.00000 0.00259 0.00000 36 3S -0.00116 0.00236 0.00000 -0.00101 0.00000 37 3PX 0.00035 -0.00156 0.00000 -0.00023 0.00000 38 3PY 0.00000 0.00000 -0.00174 0.00000 -0.00125 39 3PZ -0.00015 0.00072 0.00000 0.00219 0.00000 40 4XX -0.00004 -0.00007 0.00000 -0.00006 0.00000 41 4YY 0.00001 0.00005 0.00000 0.00004 0.00000 42 4ZZ 0.00000 0.00009 0.00000 0.00007 0.00000 43 4XY 0.00000 0.00000 0.00006 0.00000 0.00010 44 4XZ 0.00005 -0.00018 0.00000 -0.00020 0.00000 45 4YZ 0.00000 0.00000 0.00007 0.00000 0.00008 46 4 C 1S 0.00180 -0.00542 0.00000 -0.00590 0.00000 47 2S -0.00254 0.01090 0.00000 0.01194 0.00000 48 2PX 0.00078 -0.01732 0.00000 -0.00393 0.00000 49 2PY 0.00000 0.00000 0.01171 0.00000 0.02013 50 2PZ 0.00221 -0.00676 0.00000 -0.01084 0.00000 51 3S -0.00197 0.00395 0.00000 0.00610 0.00000 52 3PX -0.00012 -0.00393 0.00000 0.00075 0.00000 53 3PY 0.00000 0.00000 0.00742 0.00000 0.01399 54 3PZ -0.00025 0.00217 0.00000 -0.00203 0.00000 55 4XX -0.00024 0.00055 0.00000 -0.00046 0.00000 56 4YY 0.00009 -0.00061 0.00000 -0.00067 0.00000 57 4ZZ 0.00017 -0.00025 0.00000 0.00106 0.00000 58 4XY 0.00000 0.00000 -0.00086 0.00000 -0.00121 59 4XZ -0.00029 0.00171 0.00000 0.00067 0.00000 60 4YZ 0.00000 0.00000 -0.00136 0.00000 -0.00208 61 5 H 1S 0.00032 -0.00175 0.00000 -0.00049 0.00000 62 2S 0.00014 -0.00134 0.00000 -0.00080 0.00000 63 6 H 1S -0.00092 -0.00322 0.00000 0.00113 0.00000 64 2S -0.00042 -0.00170 0.00000 -0.00266 0.00000 65 7 H 1S -0.00049 0.00137 0.00000 0.00161 0.00000 66 2S 0.00005 0.00025 0.00000 0.00079 0.00000 67 8 H 1S -0.00013 -0.00048 0.00000 -0.00032 0.00000 68 2S -0.00015 -0.00014 0.00000 -0.00035 0.00000 16 17 18 19 20 16 2 C 1S 2.06052 17 2S -0.09560 0.29189 18 2PX 0.00509 -0.00976 0.40204 19 2PY 0.00000 0.00000 0.00000 0.33355 20 2PZ -0.00279 0.00780 0.02613 0.00000 0.33496 21 3S -0.16754 0.27167 -0.02232 0.00000 -0.08370 22 3PX -0.00188 -0.00412 0.20800 0.00000 -0.03741 23 3PY 0.00000 0.00000 0.00000 0.28958 0.00000 24 3PZ 0.00234 -0.00280 -0.01317 0.00000 0.10712 25 4XX -0.01046 0.01369 -0.02843 0.00000 -0.00113 26 4YY 0.00132 -0.01165 0.00174 0.00000 0.00035 27 4ZZ -0.00676 0.00657 0.01861 0.00000 -0.00551 28 4XY 0.00000 0.00000 0.00000 0.01194 0.00000 29 4XZ 0.00032 0.00026 0.00466 0.00000 0.01962 30 4YZ 0.00000 0.00000 0.00000 0.00878 0.00000 31 3 C 1S 0.01797 -0.03590 -0.04608 0.00000 -0.06327 32 2S -0.03623 0.06544 0.09149 0.00000 0.12296 33 2PX 0.04276 -0.08415 -0.07934 0.00000 -0.15586 34 2PY 0.00000 0.00000 0.00000 0.21272 0.00000 35 2PZ 0.06666 -0.13188 -0.15462 0.00000 -0.15633 36 3S 0.00407 0.00813 0.05879 0.00000 0.13417 37 3PX 0.00666 -0.01564 -0.05396 0.00000 -0.06066 38 3PY 0.00000 0.00000 0.00000 0.15164 0.00000 39 3PZ 0.01015 -0.02896 -0.03312 0.00000 -0.08330 40 4XX 0.00071 -0.00274 -0.01111 0.00000 -0.00075 41 4YY 0.00116 -0.00234 -0.00295 0.00000 -0.00440 42 4ZZ -0.00304 0.00437 0.01133 0.00000 0.00382 43 4XY 0.00000 0.00000 0.00000 -0.01034 0.00000 44 4XZ -0.00557 0.01081 0.00355 0.00000 0.01073 45 4YZ 0.00000 0.00000 0.00000 -0.01840 0.00000 46 4 C 1S 0.01211 -0.02389 -0.02917 0.00000 0.05873 47 2S -0.02531 0.04887 0.06227 0.00000 -0.12826 48 2PX 0.03356 -0.06204 -0.05623 0.00000 0.13840 49 2PY 0.00000 0.00000 0.00000 0.08872 0.00000 50 2PZ -0.05623 0.10867 0.10583 0.00000 -0.16387 51 3S -0.00305 0.02105 0.03945 0.00000 -0.10637 52 3PX 0.00683 -0.01513 -0.02905 0.00000 0.04877 53 3PY 0.00000 0.00000 0.00000 0.05245 0.00000 54 3PZ -0.00394 0.01319 0.02401 0.00000 -0.03743 55 4XX 0.00269 -0.00596 -0.01096 0.00000 0.00976 56 4YY 0.00076 -0.00204 -0.00165 0.00000 0.00302 57 4ZZ -0.00852 0.01388 0.01338 0.00000 -0.01464 58 4XY 0.00000 0.00000 0.00000 -0.00205 0.00000 59 4XZ 0.00641 -0.01144 -0.00007 0.00000 0.01343 60 4YZ 0.00000 0.00000 0.00000 0.01653 0.00000 61 5 H 1S -0.06173 0.11930 -0.25362 0.00000 -0.00457 62 2S -0.01461 0.03524 -0.16281 0.00000 -0.00795 63 6 H 1S 0.01664 -0.03054 -0.03474 0.00000 0.05472 64 2S 0.02003 -0.03716 -0.05570 0.00000 0.07760 65 7 H 1S 0.01153 -0.02561 -0.01170 0.00000 -0.00626 66 2S 0.01235 -0.02591 -0.01556 0.00000 -0.03217 67 8 H 1S 0.01076 -0.02343 -0.03037 0.00000 -0.03563 68 2S 0.01250 -0.02645 -0.05326 0.00000 -0.03905 21 22 23 24 25 21 3S 0.34139 22 3PX 0.03411 0.13535 23 3PY 0.00000 0.00000 0.26795 24 3PZ -0.03206 -0.02625 0.00000 0.03787 25 4XX 0.01281 -0.01643 0.00000 0.00157 0.00301 26 4YY -0.01024 0.00107 0.00000 0.00026 -0.00062 27 4ZZ 0.00641 0.01137 0.00000 -0.00359 -0.00140 28 4XY 0.00000 0.00000 0.00893 0.00000 0.00000 29 4XZ -0.00411 -0.00042 0.00000 0.00631 -0.00018 30 4YZ 0.00000 0.00000 0.00609 0.00000 0.00000 31 3 C 1S 0.00089 -0.00977 0.00000 -0.01075 0.00099 32 2S 0.01247 0.02432 0.00000 0.02597 -0.00347 33 2PX -0.05664 -0.05913 0.00000 -0.02873 0.01120 34 2PY 0.00000 0.00000 0.14586 0.00000 0.00000 35 2PZ -0.07984 -0.03788 0.00000 -0.05651 -0.00150 36 3S -0.07308 -0.00909 0.00000 0.03340 -0.00337 37 3PX 0.00094 -0.03614 0.00000 -0.00808 0.00796 38 3PY 0.00000 0.00000 0.08759 0.00000 0.00000 39 3PZ 0.00726 0.01253 0.00000 -0.03349 -0.00279 40 4XX -0.00497 -0.00931 0.00000 0.00126 0.00137 41 4YY -0.00024 -0.00056 0.00000 -0.00085 0.00008 42 4ZZ 0.00357 0.00801 0.00000 -0.00116 -0.00127 43 4XY 0.00000 0.00000 -0.00886 0.00000 0.00000 44 4XZ 0.00739 -0.00075 0.00000 0.00410 0.00059 45 4YZ 0.00000 0.00000 -0.01607 0.00000 0.00000 46 4 C 1S -0.00572 -0.00686 0.00000 0.01751 0.00039 47 2S 0.02259 0.02047 0.00000 -0.04130 -0.00238 48 2PX -0.13026 -0.08157 0.00000 0.05255 0.00626 49 2PY 0.00000 0.00000 0.05414 0.00000 0.00000 50 2PZ 0.12462 0.07468 0.00000 -0.06624 -0.00170 51 3S -0.00832 0.00602 0.00000 -0.03295 -0.00125 52 3PX -0.04336 -0.03560 0.00000 0.01909 0.00290 53 3PY 0.00000 0.00000 0.02507 0.00000 0.00000 54 3PZ -0.00746 0.00468 0.00000 -0.01497 -0.00080 55 4XX -0.02234 -0.01498 0.00000 0.00401 0.00084 56 4YY -0.00038 0.00013 0.00000 0.00090 0.00001 57 4ZZ 0.02735 0.01447 0.00000 -0.00555 -0.00048 58 4XY 0.00000 0.00000 -0.00127 0.00000 0.00000 59 4XZ -0.01730 -0.00335 0.00000 0.00461 -0.00066 60 4YZ 0.00000 0.00000 0.01664 0.00000 0.00000 61 5 H 1S 0.11730 -0.13477 0.00000 0.01114 0.02382 62 2S 0.03574 -0.08788 0.00000 0.00640 0.01382 63 6 H 1S -0.10424 -0.06571 0.00000 0.02355 0.00403 64 2S -0.10517 -0.07145 0.00000 0.02993 0.00455 65 7 H 1S -0.02074 0.01601 0.00000 -0.01795 -0.00653 66 2S -0.00620 0.01404 0.00000 -0.01979 -0.00410 67 8 H 1S -0.03309 -0.04044 0.00000 -0.00184 0.00730 68 2S -0.02926 -0.04368 0.00000 -0.00283 0.00689 26 27 28 29 30 26 4YY 0.00050 27 4ZZ -0.00025 0.00176 28 4XY 0.00000 0.00000 0.00060 29 4XZ 0.00005 -0.00036 0.00000 0.00140 30 4YZ 0.00000 0.00000 0.00057 0.00000 0.00159 31 3 C 1S 0.00123 -0.00348 0.00000 -0.00552 0.00000 32 2S -0.00256 0.00566 0.00000 0.01067 0.00000 33 2PX 0.00288 -0.01200 0.00000 -0.00354 0.00000 34 2PY 0.00000 0.00000 0.01173 0.00000 0.02056 35 2PZ 0.00404 0.00004 0.00000 -0.01205 0.00000 36 3S -0.00079 0.00283 0.00000 0.01038 0.00000 37 3PX 0.00055 -0.00694 0.00000 -0.00063 0.00000 38 3PY 0.00000 0.00000 0.01030 0.00000 0.02056 39 3PZ 0.00072 0.00366 0.00000 -0.00603 0.00000 40 4XX 0.00005 -0.00117 0.00000 0.00044 0.00000 41 4YY 0.00009 -0.00017 0.00000 -0.00042 0.00000 42 4ZZ -0.00015 0.00135 0.00000 0.00004 0.00000 43 4XY 0.00000 0.00000 -0.00040 0.00000 -0.00046 44 4XZ -0.00037 -0.00022 0.00000 0.00070 0.00000 45 4YZ 0.00000 0.00000 -0.00070 0.00000 -0.00060 46 4 C 1S 0.00098 -0.00694 0.00000 0.00566 0.00000 47 2S -0.00257 0.01233 0.00000 -0.01134 0.00000 48 2PX 0.00265 -0.01131 0.00000 0.00318 0.00000 49 2PY 0.00000 0.00000 0.00377 0.00000 -0.01402 50 2PZ -0.00424 0.00834 0.00000 -0.00935 0.00000 51 3S -0.00159 0.00766 0.00000 -0.00986 0.00000 52 3PX 0.00059 -0.00320 0.00000 0.00057 0.00000 53 3PY 0.00000 0.00000 0.00270 0.00000 -0.01274 54 3PZ -0.00077 0.00273 0.00000 -0.00278 0.00000 55 4XX 0.00014 -0.00075 0.00000 -0.00009 0.00000 56 4YY 0.00010 -0.00046 0.00000 0.00034 0.00000 57 4ZZ -0.00048 0.00135 0.00000 -0.00049 0.00000 58 4XY 0.00000 0.00000 -0.00006 0.00000 0.00016 59 4XZ 0.00044 -0.00008 0.00000 0.00082 0.00000 60 4YZ 0.00000 0.00000 0.00045 0.00000 0.00056 61 5 H 1S -0.00551 -0.00996 0.00000 -0.00206 0.00000 62 2S -0.00187 -0.00783 0.00000 -0.00145 0.00000 63 6 H 1S 0.00094 -0.00353 0.00000 -0.00148 0.00000 64 2S 0.00132 -0.00604 0.00000 0.00176 0.00000 65 7 H 1S 0.00061 0.00647 0.00000 -0.00202 0.00000 66 2S 0.00102 0.00344 0.00000 -0.00327 0.00000 67 8 H 1S 0.00061 -0.00654 0.00000 0.00270 0.00000 68 2S 0.00071 -0.00627 0.00000 0.00030 0.00000 31 32 33 34 35 31 3 C 1S 2.06092 32 2S -0.09662 0.29356 33 2PX 0.00108 -0.00427 0.40767 34 2PY 0.00000 0.00000 0.00000 0.34446 35 2PZ -0.00316 0.00614 0.00844 0.00000 0.36726 36 3S -0.15746 0.25888 0.01239 0.00000 0.02626 37 3PX -0.00261 0.00474 0.19578 0.00000 -0.01452 38 3PY 0.00000 0.00000 0.00000 0.32335 0.00000 39 3PZ -0.00586 0.01456 -0.02754 0.00000 0.15872 40 4XX -0.01030 0.01250 0.02921 0.00000 0.00162 41 4YY 0.00175 -0.01332 -0.00145 0.00000 -0.00169 42 4ZZ -0.00978 0.01231 -0.02120 0.00000 0.00927 43 4XY 0.00000 0.00000 0.00000 -0.00870 0.00000 44 4XZ 0.00191 -0.00320 -0.00303 0.00000 -0.02271 45 4YZ 0.00000 0.00000 0.00000 -0.01242 0.00000 46 4 C 1S -0.00439 0.00768 0.00035 0.00000 -0.01364 47 2S 0.00990 -0.01923 -0.00158 0.00000 0.03335 48 2PX -0.00231 0.00247 -0.01395 0.00000 -0.02169 49 2PY 0.00000 0.00000 0.00000 -0.05810 0.00000 50 2PZ 0.00862 -0.01987 0.01516 0.00000 -0.01348 51 3S 0.01211 -0.02489 0.00852 0.00000 0.04210 52 3PX 0.00067 -0.00010 -0.01232 0.00000 -0.00403 53 3PY 0.00000 0.00000 0.00000 -0.06859 0.00000 54 3PZ 0.00159 -0.00324 0.00822 0.00000 0.00423 55 4XX 0.00069 -0.00166 0.00002 0.00000 0.00198 56 4YY -0.00008 -0.00004 -0.00001 0.00000 -0.00019 57 4ZZ -0.00048 0.00136 -0.00020 0.00000 -0.00503 58 4XY 0.00000 0.00000 0.00000 -0.00072 0.00000 59 4XZ -0.00124 0.00265 -0.00235 0.00000 -0.00134 60 4YZ 0.00000 0.00000 0.00000 0.00776 0.00000 61 5 H 1S 0.01282 -0.02807 0.03101 0.00000 0.02971 62 2S 0.01240 -0.02608 0.04440 0.00000 0.03614 63 6 H 1S 0.00243 -0.00599 -0.00679 0.00000 0.00274 64 2S -0.00132 0.00048 0.00205 0.00000 -0.00500 65 7 H 1S -0.06207 0.12002 -0.10819 0.00000 0.20513 66 2S -0.01575 0.03889 -0.06426 0.00000 0.13871 67 8 H 1S -0.05890 0.11152 0.25655 0.00000 -0.00037 68 2S -0.01293 0.03229 0.18083 0.00000 0.00453 36 37 38 39 40 36 3S 0.25941 37 3PX 0.00509 0.09942 38 3PY 0.00000 0.00000 0.31842 39 3PZ 0.00847 -0.02089 0.00000 0.08057 40 4XX 0.01369 0.01490 0.00000 -0.00226 0.00300 41 4YY -0.01175 -0.00099 0.00000 -0.00108 -0.00069 42 4ZZ 0.00951 -0.01081 0.00000 0.00717 -0.00123 43 4XY 0.00000 0.00000 -0.00694 0.00000 0.00000 44 4XZ -0.00416 0.00013 0.00000 -0.01008 -0.00024 45 4YZ 0.00000 0.00000 -0.00934 0.00000 0.00000 46 4 C 1S 0.00870 0.00722 0.00000 -0.01412 0.00196 47 2S -0.02077 -0.01431 0.00000 0.02925 -0.00417 48 2PX 0.03794 -0.00380 0.00000 -0.04177 0.00306 49 2PY 0.00000 0.00000 -0.08458 0.00000 0.00000 50 2PZ -0.04529 0.00305 0.00000 0.01483 -0.00502 51 3S -0.01489 -0.00908 0.00000 0.02486 -0.00276 52 3PX 0.01273 -0.00509 0.00000 -0.01259 0.00076 53 3PY 0.00000 0.00000 -0.08506 0.00000 0.00000 54 3PZ 0.00434 -0.00179 0.00000 0.00142 -0.00051 55 4XX 0.00708 -0.00125 0.00000 -0.00450 0.00049 56 4YY -0.00003 0.00041 0.00000 -0.00048 0.00007 57 4ZZ -0.00809 0.00100 0.00000 0.00393 -0.00062 58 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 59 4XZ 0.00683 -0.00216 0.00000 -0.00260 0.00021 60 4YZ 0.00000 0.00000 0.00454 0.00000 0.00000 61 5 H 1S -0.02998 0.03573 0.00000 0.00057 0.00722 62 2S -0.01897 0.03146 0.00000 0.00223 0.00597 63 6 H 1S 0.02873 -0.00810 0.00000 -0.02145 0.00152 64 2S 0.03663 -0.00077 0.00000 -0.02905 0.00328 65 7 H 1S 0.11063 -0.06037 0.00000 0.10389 -0.00270 66 2S 0.03095 -0.03606 0.00000 0.06894 -0.00346 67 8 H 1S 0.11202 0.12741 0.00000 -0.01804 0.02412 68 2S 0.04089 0.08907 0.00000 -0.01460 0.01549 41 42 43 44 45 41 4YY 0.00062 42 4ZZ -0.00050 0.00212 43 4XY 0.00000 0.00000 0.00036 44 4XZ 0.00023 -0.00068 0.00000 0.00156 45 4YZ 0.00000 0.00000 0.00060 0.00000 0.00109 46 4 C 1S -0.00075 -0.00155 0.00000 0.00145 0.00000 47 2S 0.00116 0.00360 0.00000 -0.00312 0.00000 48 2PX -0.00062 -0.00256 0.00000 0.00241 0.00000 49 2PY 0.00000 0.00000 -0.00066 0.00000 -0.00383 50 2PZ 0.00034 0.00405 0.00000 -0.00012 0.00000 51 3S 0.00110 0.00228 0.00000 -0.00332 0.00000 52 3PX -0.00008 -0.00068 0.00000 0.00082 0.00000 53 3PY 0.00000 0.00000 0.00026 0.00000 -0.00213 54 3PZ 0.00003 0.00080 0.00000 -0.00062 0.00000 55 4XX 0.00002 -0.00036 0.00000 0.00006 0.00000 56 4YY -0.00002 -0.00008 0.00000 0.00005 0.00000 57 4ZZ 0.00002 0.00044 0.00000 0.00014 0.00000 58 4XY 0.00000 0.00000 0.00005 0.00000 0.00009 59 4XZ -0.00004 -0.00015 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 -0.00052 0.00000 -0.00091 61 5 H 1S 0.00075 -0.00651 0.00000 0.00287 0.00000 62 2S 0.00067 -0.00536 0.00000 0.00033 0.00000 63 6 H 1S 0.00003 -0.00110 0.00000 0.00042 0.00000 64 2S -0.00032 -0.00239 0.00000 0.00118 0.00000 65 7 H 1S -0.00577 0.01644 0.00000 -0.01342 0.00000 66 2S -0.00212 0.00939 0.00000 -0.00886 0.00000 67 8 H 1S -0.00605 -0.00938 0.00000 -0.00233 0.00000 68 2S -0.00221 -0.00886 0.00000 -0.00120 0.00000 46 47 48 49 50 46 4 C 1S 2.05955 47 2S -0.10610 0.33074 48 2PX -0.01223 0.01680 0.40462 49 2PY 0.00000 0.00000 0.00000 0.37714 50 2PZ -0.00503 0.01126 -0.02940 0.00000 0.28585 51 3S -0.12616 0.23154 0.07775 0.00000 0.05185 52 3PX -0.02473 0.04233 0.13902 0.00000 -0.03408 53 3PY 0.00000 0.00000 0.00000 0.30832 0.00000 54 3PZ -0.02477 0.04204 0.00149 0.00000 0.05394 55 4XX -0.00983 0.01367 0.03097 0.00000 -0.00376 56 4YY 0.00270 -0.01528 -0.00054 0.00000 0.00367 57 4ZZ -0.00573 0.00722 -0.02451 0.00000 0.00515 58 4XY 0.00000 0.00000 0.00000 -0.00910 0.00000 59 4XZ -0.00094 0.00309 -0.00624 0.00000 -0.02271 60 4YZ 0.00000 0.00000 0.00000 -0.00997 0.00000 61 5 H 1S 0.01007 -0.02368 0.02456 0.00000 -0.02666 62 2S 0.01117 -0.02450 0.02912 0.00000 -0.02599 63 6 H 1S -0.06537 0.13008 0.25339 0.00000 -0.03144 64 2S -0.01128 0.02859 0.18123 0.00000 -0.03406 65 7 H 1S -0.00725 0.01729 -0.01277 0.00000 -0.00847 66 2S -0.00481 0.01381 -0.00887 0.00000 0.00698 67 8 H 1S 0.00597 -0.01480 0.00222 0.00000 -0.00907 68 2S 0.00371 -0.00924 0.00778 0.00000 -0.01048 51 52 53 54 55 51 3S 0.19532 52 3PX 0.04485 0.05553 53 3PY 0.00000 0.00000 0.26602 54 3PZ 0.03892 0.00121 0.00000 0.02385 55 4XX 0.01466 0.01258 0.00000 0.00558 0.00542 56 4YY -0.00906 -0.00247 0.00000 -0.00133 -0.00068 57 4ZZ -0.00014 -0.00763 0.00000 -0.00271 -0.00421 58 4XY 0.00000 0.00000 -0.00496 0.00000 0.00000 59 4XZ -0.00399 0.00065 0.00000 -0.00128 0.00089 60 4YZ 0.00000 0.00000 -0.00597 0.00000 0.00000 61 5 H 1S -0.01849 0.01656 0.00000 -0.01087 0.00519 62 2S -0.01585 0.01375 0.00000 -0.00689 0.00478 63 6 H 1S 0.12867 0.10297 0.00000 0.02208 0.02946 64 2S 0.04362 0.06844 0.00000 0.01419 0.02373 65 7 H 1S 0.01513 -0.00135 0.00000 0.00077 -0.00037 66 2S 0.01108 -0.00158 0.00000 0.00097 -0.00063 67 8 H 1S -0.00900 -0.00370 0.00000 0.00217 0.00073 68 2S -0.00299 0.00050 0.00000 0.00180 0.00213 56 57 58 59 60 56 4YY 0.00084 57 4ZZ -0.00037 0.00470 58 4XY 0.00000 0.00000 0.00079 59 4XZ -0.00061 -0.00079 0.00000 0.00309 60 4YZ 0.00000 0.00000 0.00105 0.00000 0.00272 61 5 H 1S 0.00030 -0.00341 0.00000 -0.00446 0.00000 62 2S 0.00059 -0.00468 0.00000 -0.00157 0.00000 63 6 H 1S -0.00627 -0.01796 0.00000 0.00115 0.00000 64 2S -0.00192 -0.01951 0.00000 0.00324 0.00000 65 7 H 1S -0.00024 -0.00119 0.00000 0.00033 0.00000 66 2S -0.00010 -0.00033 0.00000 -0.00118 0.00000 67 8 H 1S 0.00007 -0.00100 0.00000 0.00019 0.00000 68 2S 0.00004 -0.00226 0.00000 0.00019 0.00000 61 62 63 64 65 61 5 H 1S 0.20585 62 2S 0.11671 0.07195 63 6 H 1S 0.01650 0.01742 0.21481 64 2S 0.02609 0.02537 0.14161 0.11631 65 7 H 1S -0.01401 -0.00894 -0.00194 -0.00757 0.19287 66 2S -0.00809 -0.00297 -0.00212 -0.00646 0.11293 67 8 H 1S 0.02101 0.02526 -0.00048 0.00911 -0.02746 68 2S 0.03024 0.02888 0.00621 0.01252 -0.03614 66 67 68 66 2S 0.07511 67 8 H 1S -0.03053 0.20783 68 2S -0.02718 0.12939 0.08766 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08073 2 2S -0.04361 0.51252 3 2PX 0.00000 0.00000 0.65605 4 2PY 0.00000 0.00000 0.00000 0.64114 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.56437 6 3S -0.03920 0.41543 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.23034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24774 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18568 10 4XX -0.00029 0.00155 0.00000 0.00000 0.00000 11 4YY -0.00028 0.00005 0.00000 0.00000 0.00000 12 4ZZ -0.00030 0.00177 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00001 0.00000 0.00000 -0.00007 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 20 2PZ 0.00000 -0.00007 0.00000 0.00000 -0.00010 21 3S 0.00001 -0.00007 0.00000 0.00000 -0.00433 22 3PX 0.00000 0.00000 0.00124 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00118 0.00000 24 3PZ 0.00002 -0.00030 0.00000 0.00000 -0.00115 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.00002 0.00000 0.00006 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 38 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 39 3PZ 0.00000 0.00002 -0.00006 0.00000 0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 -0.00012 -0.00035 0.00000 -0.00092 47 2S -0.00020 0.00349 0.01019 0.00000 0.02545 48 2PX -0.00057 0.00908 0.00110 0.00000 0.02534 49 2PY 0.00000 0.00000 0.00000 0.01126 0.00000 50 2PZ -0.00147 0.02192 0.01629 0.00000 0.02302 51 3S 0.00117 -0.01659 0.00410 0.00000 0.00905 52 3PX 0.00021 -0.00200 -0.00014 0.00000 0.00298 53 3PY 0.00000 0.00000 0.00000 0.00740 0.00000 54 3PZ -0.00008 0.00089 0.00845 0.00000 -0.00064 55 4XX 0.00002 -0.00067 -0.00056 0.00000 0.00338 56 4YY 0.00000 -0.00030 -0.00017 0.00000 -0.00050 57 4ZZ -0.00022 0.00305 0.00855 0.00000 -0.00278 58 4XY 0.00000 0.00000 0.00000 0.00172 0.00000 59 4XZ -0.00039 0.00456 -0.00074 0.00000 0.00603 60 4YZ 0.00000 0.00000 0.00000 0.00452 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00007 0.00010 0.00000 -0.00021 63 6 H 1S 0.00000 -0.00007 -0.00031 0.00000 0.00006 64 2S 0.00006 -0.00128 -0.00751 0.00000 0.00104 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.62464 7 3PX 0.00000 0.32698 8 3PY 0.00000 0.00000 0.38438 9 3PZ 0.00000 0.00000 0.00000 0.25062 10 4XX 0.00023 0.00000 0.00000 0.00000 0.00132 11 4YY 0.00098 0.00000 0.00000 0.00000 0.00002 12 4ZZ -0.00152 0.00000 0.00000 0.00000 -0.00028 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 0.00001 0.00000 0.00000 0.00011 0.00000 17 2S -0.00034 0.00000 0.00000 -0.00283 0.00000 18 2PX 0.00000 0.00029 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00110 0.00000 0.00000 20 2PZ -0.00264 0.00000 0.00000 -0.00467 0.00000 21 3S -0.00281 0.00000 0.00000 -0.02451 0.00021 22 3PX 0.00000 0.00709 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00837 0.00000 0.00000 24 3PZ -0.00299 0.00000 0.00000 -0.00659 -0.00004 25 4XX 0.00001 0.00000 0.00000 -0.00011 0.00000 26 4YY 0.00001 0.00000 0.00000 0.00004 0.00000 27 4ZZ -0.00009 0.00000 0.00000 0.00032 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00001 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00002 -0.00001 0.00000 -0.00001 0.00000 36 3S 0.00016 -0.00027 0.00000 0.00105 0.00000 37 3PX 0.00002 0.00007 0.00000 0.00027 0.00000 38 3PY 0.00000 0.00000 0.00011 0.00000 0.00000 39 3PZ 0.00063 -0.00064 0.00000 0.00095 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 0.00018 -0.00168 0.00000 -0.00497 -0.00002 47 2S -0.01373 0.01510 0.00000 0.04082 0.00033 48 2PX -0.00041 -0.00469 0.00000 0.01902 -0.00017 49 2PY 0.00000 0.00000 0.02301 0.00000 0.00000 50 2PZ 0.01802 0.01174 0.00000 0.01206 0.00165 51 3S -0.04960 0.00617 0.00000 0.01659 0.00031 52 3PX -0.00836 -0.00409 0.00000 0.00234 -0.00034 53 3PY 0.00000 0.00000 0.00975 0.00000 0.00000 54 3PZ -0.00346 0.01466 0.00000 0.00195 0.00155 55 4XX 0.00004 -0.00356 0.00000 0.00736 -0.00009 56 4YY -0.00087 -0.00045 0.00000 -0.00182 -0.00001 57 4ZZ 0.00203 0.01055 0.00000 -0.00459 0.00048 58 4XY 0.00000 0.00000 0.00206 0.00000 0.00000 59 4XZ 0.00259 0.00059 0.00000 0.00143 -0.00002 60 4YZ 0.00000 0.00000 0.00573 0.00000 0.00000 61 5 H 1S -0.00001 0.00001 0.00000 -0.00024 0.00000 62 2S 0.00070 0.00065 0.00000 -0.00079 0.00002 63 6 H 1S -0.00007 -0.00783 0.00000 0.00212 0.00000 64 2S 0.00432 -0.03105 0.00000 0.00713 -0.00047 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00002 -0.00004 0.00000 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00019 12 4ZZ -0.00011 0.00227 13 4XY 0.00000 0.00000 0.00103 14 4XZ 0.00000 0.00000 0.00000 0.00122 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00236 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 21 3S 0.00008 -0.00041 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00014 24 3PZ 0.00003 0.00017 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 -0.00031 0.00000 -0.00037 0.00000 47 2S -0.00031 0.00335 0.00000 0.00254 0.00000 48 2PX -0.00008 0.00522 0.00000 0.00017 0.00000 49 2PY 0.00000 0.00000 0.00147 0.00000 0.00385 50 2PZ -0.00032 0.00161 0.00000 0.00250 0.00000 51 3S -0.00056 0.00140 0.00000 0.00046 0.00000 52 3PX 0.00003 0.00123 0.00000 0.00006 0.00000 53 3PY 0.00000 0.00000 0.00069 0.00000 0.00197 54 3PZ 0.00010 -0.00068 0.00000 0.00002 0.00000 55 4XX -0.00002 0.00019 0.00000 -0.00002 0.00000 56 4YY 0.00001 -0.00009 0.00000 -0.00008 0.00000 57 4ZZ 0.00002 -0.00006 0.00000 0.00029 0.00000 58 4XY 0.00000 0.00000 0.00003 0.00000 0.00026 59 4XZ -0.00004 0.00046 0.00000 0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00029 0.00000 0.00047 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 0.00000 0.00001 0.00000 63 6 H 1S 0.00000 -0.00003 0.00000 0.00002 0.00000 64 2S -0.00004 -0.00018 0.00000 -0.00014 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.06052 17 2S -0.02094 0.29189 18 2PX 0.00000 0.00000 0.40204 19 2PY 0.00000 0.00000 0.00000 0.33355 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33496 21 3S -0.03087 0.22067 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11851 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16499 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06103 25 4XX -0.00083 0.00972 0.00000 0.00000 0.00000 26 4YY 0.00010 -0.00827 0.00000 0.00000 0.00000 27 4ZZ -0.00054 0.00467 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00067 -0.00104 0.00000 -0.00217 32 2S -0.00068 0.01300 0.01393 0.00000 0.02847 33 2PX -0.00096 0.01281 0.00167 0.00000 0.03168 34 2PY 0.00000 0.00000 0.00000 0.02396 0.00000 35 2PZ -0.00229 0.03053 0.03143 0.00000 0.03072 36 3S 0.00026 0.00289 0.00815 0.00000 0.02828 37 3PX -0.00047 0.00481 -0.00619 0.00000 0.01154 38 3PY 0.00000 0.00000 0.00000 0.03636 0.00000 39 3PZ -0.00109 0.01355 0.00630 0.00000 0.00412 40 4XX 0.00001 -0.00044 -0.00047 0.00000 -0.00018 41 4YY 0.00000 -0.00021 -0.00023 0.00000 -0.00051 42 4ZZ -0.00011 0.00112 0.00294 0.00000 0.00085 43 4XY 0.00000 0.00000 0.00000 0.00101 0.00000 44 4XZ -0.00022 0.00205 0.00021 0.00000 0.00235 45 4YZ 0.00000 0.00000 0.00000 0.00275 0.00000 46 4 C 1S 0.00000 -0.00018 -0.00024 0.00000 -0.00097 47 2S -0.00019 0.00593 0.00521 0.00000 0.02136 48 2PX -0.00028 0.00519 0.00000 0.00000 0.01762 49 2PY 0.00000 0.00000 0.00000 0.00567 0.00000 50 2PZ -0.00092 0.01809 0.01347 0.00000 0.03105 51 3S -0.00014 0.00587 0.00395 0.00000 0.02118 52 3PX -0.00033 0.00340 -0.00298 0.00000 0.00813 53 3PY 0.00000 0.00000 0.00000 0.00978 0.00000 54 3PZ -0.00038 0.00589 0.00400 0.00000 0.00544 55 4XX 0.00001 -0.00050 -0.00017 0.00000 -0.00135 56 4YY 0.00000 -0.00010 -0.00006 0.00000 -0.00023 57 4ZZ -0.00012 0.00259 0.00219 0.00000 0.00318 58 4XY 0.00000 0.00000 0.00000 0.00010 0.00000 59 4XZ -0.00008 0.00137 0.00000 0.00000 0.00229 60 4YZ 0.00000 0.00000 0.00000 0.00154 0.00000 61 5 H 1S -0.00221 0.03417 0.09673 0.00000 -0.00010 62 2S -0.00138 0.01710 0.04324 0.00000 -0.00012 63 6 H 1S 0.00000 -0.00013 -0.00025 0.00000 -0.00032 64 2S 0.00020 -0.00311 -0.00394 0.00000 -0.00449 65 7 H 1S 0.00000 -0.00023 -0.00003 0.00000 -0.00012 66 2S 0.00019 -0.00299 -0.00023 0.00000 -0.00377 67 8 H 1S 0.00000 -0.00021 -0.00049 0.00000 -0.00034 68 2S 0.00019 -0.00305 -0.00541 0.00000 -0.00234 21 22 23 24 25 21 3S 0.34139 22 3PX 0.00000 0.13535 23 3PY 0.00000 0.00000 0.26795 24 3PZ 0.00000 0.00000 0.00000 0.03787 25 4XX 0.00807 0.00000 0.00000 0.00000 0.00301 26 4YY -0.00645 0.00000 0.00000 0.00000 -0.00021 27 4ZZ 0.00404 0.00000 0.00000 0.00000 -0.00047 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 0.00006 -0.00069 0.00000 -0.00116 0.00002 32 2S 0.00443 0.00748 0.00000 0.01215 -0.00056 33 2PX 0.00785 -0.00678 0.00000 0.00546 -0.00047 34 2PY 0.00000 0.00000 0.03498 0.00000 0.00000 35 2PZ 0.01683 0.00720 0.00000 0.00280 0.00035 36 3S -0.04203 -0.00302 0.00000 0.01688 -0.00095 37 3PX -0.00031 -0.01384 0.00000 0.00236 -0.00133 38 3PY 0.00000 0.00000 0.05037 0.00000 0.00000 39 3PZ -0.00367 -0.00366 0.00000 -0.00438 0.00114 40 4XX -0.00140 -0.00156 0.00000 0.00052 0.00008 41 4YY -0.00006 -0.00014 0.00000 -0.00031 0.00001 42 4ZZ 0.00114 0.00245 0.00000 -0.00036 -0.00037 43 4XY 0.00000 0.00000 0.00078 0.00000 0.00000 44 4XZ 0.00057 0.00005 0.00000 0.00010 0.00003 45 4YZ 0.00000 0.00000 0.00215 0.00000 0.00000 46 4 C 1S -0.00027 -0.00033 0.00000 -0.00168 0.00000 47 2S 0.00630 0.00459 0.00000 0.01846 -0.00020 48 2PX 0.01303 -0.00838 0.00000 0.00876 -0.00009 49 2PY 0.00000 0.00000 0.01009 0.00000 0.00000 50 2PZ 0.02482 0.01245 0.00000 0.00963 -0.00023 51 3S -0.00407 0.00158 0.00000 0.01723 -0.00027 52 3PX 0.01139 -0.01241 0.00000 0.00536 -0.00034 53 3PY 0.00000 0.00000 0.01227 0.00000 0.00000 54 3PZ -0.00390 0.00131 0.00000 0.00103 -0.00030 55 4XX -0.00476 -0.00174 0.00000 -0.00151 0.00002 56 4YY -0.00007 0.00002 0.00000 -0.00031 0.00000 57 4ZZ 0.00740 0.00347 0.00000 0.00185 -0.00008 58 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 59 4XZ 0.00116 -0.00022 0.00000 0.00026 0.00001 60 4YZ 0.00000 0.00000 0.00208 0.00000 0.00000 61 5 H 1S 0.04516 0.06947 0.00000 0.00033 0.01120 62 2S 0.02550 0.05082 0.00000 0.00021 0.00605 63 6 H 1S -0.00572 -0.00790 0.00000 -0.00231 0.00002 64 2S -0.02298 -0.02084 0.00000 -0.00714 0.00038 65 7 H 1S -0.00162 0.00041 0.00000 -0.00365 -0.00001 66 2S -0.00168 0.00076 0.00000 -0.00850 -0.00031 67 8 H 1S -0.00259 -0.00715 0.00000 -0.00019 0.00011 68 2S -0.00793 -0.01628 0.00000 -0.00062 0.00084 26 27 28 29 30 26 4YY 0.00050 27 4ZZ -0.00008 0.00176 28 4XY 0.00000 0.00000 0.00060 29 4XZ 0.00000 0.00000 0.00000 0.00140 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 31 3 C 1S 0.00000 -0.00012 0.00000 -0.00022 0.00000 32 2S -0.00023 0.00145 0.00000 0.00202 0.00000 33 2PX -0.00022 0.00311 0.00000 0.00021 0.00000 34 2PY 0.00000 0.00000 0.00115 0.00000 0.00307 35 2PZ -0.00047 -0.00001 0.00000 0.00264 0.00000 36 3S -0.00020 0.00091 0.00000 0.00080 0.00000 37 3PX -0.00013 0.00212 0.00000 -0.00004 0.00000 38 3PY 0.00000 0.00000 0.00091 0.00000 0.00275 39 3PZ -0.00026 -0.00114 0.00000 0.00015 0.00000 40 4XX 0.00000 -0.00034 0.00000 0.00003 0.00000 41 4YY 0.00001 -0.00002 0.00000 -0.00004 0.00000 42 4ZZ -0.00002 0.00030 0.00000 0.00001 0.00000 43 4XY 0.00000 0.00000 0.00002 0.00000 0.00008 44 4XZ -0.00004 -0.00006 0.00000 0.00008 0.00000 45 4YZ 0.00000 0.00000 0.00012 0.00000 0.00012 46 4 C 1S 0.00000 -0.00010 0.00000 -0.00007 0.00000 47 2S -0.00013 0.00230 0.00000 0.00136 0.00000 48 2PX -0.00010 0.00185 0.00000 0.00005 0.00000 49 2PY 0.00000 0.00000 0.00018 0.00000 0.00131 50 2PZ -0.00032 0.00181 0.00000 0.00160 0.00000 51 3S -0.00031 0.00207 0.00000 0.00066 0.00000 52 3PX -0.00010 0.00077 0.00000 -0.00004 0.00000 53 3PY 0.00000 0.00000 0.00017 0.00000 0.00159 54 3PZ -0.00026 0.00091 0.00000 0.00015 0.00000 55 4XX 0.00000 -0.00013 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 57 4ZZ -0.00003 0.00033 0.00000 0.00011 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 59 4XZ -0.00002 0.00002 0.00000 0.00004 0.00000 60 4YZ 0.00000 0.00000 0.00004 0.00000 -0.00008 61 5 H 1S -0.00069 -0.00125 0.00000 0.00007 0.00000 62 2S -0.00067 -0.00281 0.00000 0.00001 0.00000 63 6 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 64 2S 0.00007 -0.00044 0.00000 -0.00008 0.00000 65 7 H 1S 0.00000 0.00012 0.00000 -0.00001 0.00000 66 2S 0.00008 0.00047 0.00000 -0.00004 0.00000 67 8 H 1S 0.00000 -0.00004 0.00000 0.00003 0.00000 68 2S 0.00005 -0.00057 0.00000 0.00001 0.00000 31 32 33 34 35 31 3 C 1S 2.06092 32 2S -0.02117 0.29356 33 2PX 0.00000 0.00000 0.40767 34 2PY 0.00000 0.00000 0.00000 0.34446 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.36726 36 3S -0.02901 0.21028 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11155 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.18423 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09043 40 4XX -0.00081 0.00888 0.00000 0.00000 0.00000 41 4YY 0.00014 -0.00946 0.00000 0.00000 0.00000 42 4ZZ -0.00077 0.00874 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 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00000 0.00000 -0.00022 48 2PX 0.00000 0.00000 -0.00002 0.00000 0.00001 49 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 50 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00019 51 3S 0.00006 -0.00117 -0.00001 0.00000 -0.00243 52 3PX 0.00000 0.00000 -0.00036 0.00000 0.00001 53 3PY 0.00000 0.00000 0.00000 -0.00204 0.00000 54 3PZ 0.00003 -0.00045 -0.00003 0.00000 -0.00061 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00007 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 0.00001 0.00000 61 5 H 1S 0.00000 -0.00025 -0.00050 0.00000 -0.00029 62 2S 0.00019 -0.00301 -0.00451 0.00000 -0.00217 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00001 0.00003 0.00000 0.00017 65 7 H 1S -0.00222 0.03438 0.01855 0.00000 0.07002 66 2S -0.00149 0.01887 0.00767 0.00000 0.03298 67 8 H 1S -0.00210 0.03195 0.09785 0.00000 0.00001 68 2S -0.00122 0.01567 0.04803 0.00000 -0.00007 36 37 38 39 40 36 3S 0.25941 37 3PX 0.00000 0.09942 38 3PY 0.00000 0.00000 0.31842 39 3PZ 0.00000 0.00000 0.00000 0.08057 40 4XX 0.00862 0.00000 0.00000 0.00000 0.00300 41 4YY -0.00740 0.00000 0.00000 0.00000 -0.00023 42 4ZZ 0.00599 0.00000 0.00000 0.00000 -0.00041 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 0.00004 0.00000 0.00000 0.00025 0.00000 47 2S -0.00098 0.00004 0.00000 -0.00405 0.00000 48 2PX 0.00005 -0.00011 0.00000 0.00015 0.00000 49 2PY 0.00000 0.00000 -0.00251 0.00000 0.00000 50 2PZ -0.00262 -0.00001 0.00000 -0.00215 -0.00001 51 3S -0.00224 0.00006 0.00000 -0.00727 -0.00008 52 3PX 0.00008 -0.00076 0.00000 0.00015 0.00000 53 3PY 0.00000 0.00000 -0.01277 0.00000 0.00000 54 3PZ 0.00127 0.00002 0.00000 -0.00059 -0.00004 55 4XX 0.00019 0.00000 0.00000 0.00040 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00004 0.00000 57 4ZZ -0.00052 0.00000 0.00000 -0.00066 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00001 -0.00007 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00015 0.00000 0.00000 61 5 H 1S -0.00234 -0.00631 0.00000 -0.00006 0.00010 62 2S -0.00514 -0.01173 0.00000 -0.00049 0.00072 63 6 H 1S 0.00048 -0.00017 0.00000 0.00114 0.00000 64 2S 0.00386 -0.00006 0.00000 0.00598 0.00006 65 7 H 1S 0.04259 0.01399 0.00000 0.04793 -0.00052 66 2S 0.02208 0.00938 0.00000 0.03568 -0.00130 67 8 H 1S 0.04313 0.06567 0.00000 0.00054 0.01135 68 2S 0.02918 0.05151 0.00000 0.00049 0.00678 41 42 43 44 45 41 4YY 0.00062 42 4ZZ -0.00017 0.00212 43 4XY 0.00000 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00000 0.00156 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 50 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 51 3S 0.00003 0.00015 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 54 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00004 0.00000 0.00004 0.00000 62 2S 0.00005 -0.00049 0.00000 0.00002 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 -0.00009 0.00000 -0.00002 0.00000 65 7 H 1S -0.00072 0.00660 0.00000 0.00324 0.00000 66 2S -0.00076 0.00396 0.00000 0.00049 0.00000 67 8 H 1S -0.00075 -0.00118 0.00000 0.00008 0.00000 68 2S -0.00079 -0.00318 0.00000 0.00001 0.00000 46 47 48 49 50 46 4 C 1S 2.05955 47 2S -0.02324 0.33074 48 2PX 0.00000 0.00000 0.40462 49 2PY 0.00000 0.00000 0.00000 0.37714 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28585 51 3S -0.02325 0.18807 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07921 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.17567 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03073 55 4XX -0.00078 0.00971 0.00000 0.00000 0.00000 56 4YY 0.00021 -0.01085 0.00000 0.00000 0.00000 57 4ZZ -0.00045 0.00513 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00010 -0.00018 0.00000 -0.00016 62 2S 0.00011 -0.00205 -0.00206 0.00000 -0.00150 63 6 H 1S -0.00234 0.03726 0.09665 0.00000 0.00070 64 2S -0.00107 0.01387 0.04814 0.00000 0.00053 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00005 0.00001 0.00000 0.00004 67 8 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00001 68 2S 0.00001 -0.00031 0.00014 0.00000 -0.00040 51 52 53 54 55 51 3S 0.19532 52 3PX 0.00000 0.05553 53 3PY 0.00000 0.00000 0.26602 54 3PZ 0.00000 0.00000 0.00000 0.02385 55 4XX 0.00924 0.00000 0.00000 0.00000 0.00542 56 4YY -0.00570 0.00000 0.00000 0.00000 -0.00023 57 4ZZ -0.00009 0.00000 0.00000 0.00000 -0.00140 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00101 -0.00199 0.00000 -0.00107 0.00003 62 2S -0.00346 -0.00401 0.00000 -0.00164 0.00040 63 6 H 1S 0.04954 0.05307 0.00000 -0.00066 0.01386 64 2S 0.03113 0.03958 0.00000 -0.00048 0.01039 65 7 H 1S 0.00003 0.00000 0.00000 0.00001 0.00000 66 2S 0.00031 0.00001 0.00000 0.00007 0.00000 67 8 H 1S -0.00018 -0.00010 0.00000 0.00013 0.00000 68 2S -0.00035 0.00005 0.00000 0.00040 0.00005 56 57 58 59 60 56 4YY 0.00084 57 4ZZ -0.00012 0.00470 58 4XY 0.00000 0.00000 0.00079 59 4XZ 0.00000 0.00000 0.00000 0.00309 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00272 61 5 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 62 2S 0.00003 -0.00034 0.00000 0.00007 0.00000 63 6 H 1S -0.00078 -0.00226 0.00000 -0.00004 0.00000 64 2S -0.00069 -0.00700 0.00000 -0.00003 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.20585 62 2S 0.07683 0.07195 63 6 H 1S 0.00000 0.00010 0.21481 64 2S 0.00014 0.00133 0.09322 0.11631 65 7 H 1S -0.00001 -0.00038 0.00000 -0.00001 0.19287 66 2S -0.00034 -0.00055 0.00000 -0.00009 0.07434 67 8 H 1S 0.00000 0.00021 0.00000 0.00032 -0.00037 68 2S 0.00026 0.00197 0.00022 0.00204 -0.00476 66 67 68 66 2S 0.07511 67 8 H 1S -0.00402 0.20783 68 2S -0.01011 0.08518 0.08766 Gross orbital populations: 1 1 1 O 1S 1.99559 2 2S 0.90933 3 2PX 0.92656 4 2PY 0.91260 5 2PZ 0.83583 6 3S 0.94393 7 3PX 0.56999 8 3PY 0.66331 9 3PZ 0.49877 10 4XX 0.00594 11 4YY -0.00023 12 4ZZ 0.01369 13 4XY 0.00351 14 4XZ 0.00675 15 4YZ 0.00878 16 2 C 1S 1.99660 17 2S 0.66304 18 2PX 0.73252 19 2PY 0.57859 20 2PZ 0.61981 21 3S 0.56759 22 3PX 0.31935 23 3PY 0.53605 24 3PZ 0.15931 25 4XX 0.03394 26 4YY -0.01835 27 4ZZ 0.02111 28 4XY 0.00319 29 4XZ 0.01098 30 4YZ 0.01046 31 3 C 1S 1.99654 32 2S 0.66811 33 2PX 0.74026 34 2PY 0.58975 35 2PZ 0.67509 36 3S 0.58997 37 3PX 0.33130 38 3PY 0.57802 39 3PZ 0.26048 40 4XX 0.03235 41 4YY -0.02094 42 4ZZ 0.02940 43 4XY 0.00225 44 4XZ 0.01050 45 4YZ 0.00631 46 4 C 1S 1.99670 47 2S 0.69506 48 2PX 0.71826 49 2PY 0.60708 50 2PZ 0.52954 51 3S 0.44692 52 3PX 0.22519 53 3PY 0.47056 54 3PZ 0.08771 55 4XX 0.04323 56 4YY -0.02232 57 4ZZ 0.03516 58 4XY 0.00506 59 4XZ 0.02245 60 4YZ 0.01747 61 5 H 1S 0.52128 62 2S 0.24890 63 6 H 1S 0.53206 64 2S 0.26707 65 7 H 1S 0.49044 66 2S 0.24636 67 8 H 1S 0.52465 68 2S 0.27322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.046238 -0.055098 0.002426 0.334806 0.000251 -0.034242 2 C -0.055098 5.260656 0.439469 0.344429 0.390864 -0.078978 3 C 0.002426 0.439469 5.359296 -0.041308 -0.036216 0.011377 4 C 0.334806 0.344429 -0.041308 4.879854 -0.018924 0.379374 5 H 0.000251 0.390864 -0.036216 -0.018924 0.431465 0.001567 6 H -0.034242 -0.078978 0.011377 0.379374 0.001567 0.517554 7 H -0.000014 -0.021158 0.361416 0.000523 -0.001274 -0.000101 8 H -0.000006 -0.045989 0.392934 -0.000679 0.002447 0.002574 7 8 1 O -0.000014 -0.000006 2 C -0.021158 -0.045989 3 C 0.361416 0.392934 4 C 0.000523 -0.000679 5 H -0.001274 0.002447 6 H -0.000101 0.002574 7 H 0.416669 -0.019260 8 H -0.019260 0.465844 Mulliken atomic charges: 1 1 O -0.294362 2 C -0.234195 3 C -0.489394 4 C 0.121925 5 H 0.229819 6 H 0.200874 7 H 0.263198 8 H 0.202135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.294362 2 C -0.004376 3 C -0.024061 4 C 0.322799 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 662.0737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4156 Y= 0.0000 Z= 1.3859 Tot= 1.4468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8502 YY= -27.0970 ZZ= -18.2205 XY= 0.0000 XZ= -0.1033 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2057 YY= -5.0411 ZZ= 3.8354 XY= 0.0000 XZ= -0.1033 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.4262 YYY= 0.0000 ZZZ= -103.7650 XYY= -11.1366 XXY= 0.0000 XXZ= -39.7890 XZZ= -12.2284 YZZ= 0.0000 YYZ= -53.5774 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.5434 YYYY= -27.6984 ZZZZ= -634.6051 XXXY= 0.0000 XXXZ= -60.5848 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -76.4618 ZZZY= 0.0000 XXYY= -20.4775 XXZZ= -137.3081 YYZZ= -165.5804 XXYZ= 0.0000 YYXZ= -26.9435 ZZXY= 0.0000 N-N= 1.009419412691D+02 E-N=-6.474583554203D+02 KE= 1.898279102108D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.56575 29.15199 2 O -11.34655 16.01144 3 O -11.26617 15.99989 4 O -11.26214 16.00816 5 O -1.35903 2.59674 6 O -1.07253 1.52219 7 O -0.87861 1.62858 8 O -0.79364 1.26814 9 O -0.66664 1.18196 10 O -0.65508 1.71686 11 O -0.59056 1.81409 12 O -0.56111 1.25748 13 O -0.51678 1.54452 14 O -0.42951 2.15407 15 O -0.38786 1.17019 16 V 0.08907 1.37328 17 V 0.22300 1.36613 18 V 0.24666 0.86377 19 V 0.26016 0.84985 20 V 0.29861 1.01455 21 V 0.33265 0.97410 22 V 0.41820 1.25506 23 V 0.47281 1.40192 24 V 0.50385 1.57773 25 V 0.71280 1.87589 26 V 0.73441 2.11437 27 V 0.75066 1.68207 28 V 0.81029 1.68818 29 V 0.81218 2.16204 30 V 0.87852 2.41146 31 V 0.89554 2.65705 32 V 0.90060 2.68837 33 V 1.06305 2.61490 34 V 1.10160 2.84183 35 V 1.12182 2.67309 36 V 1.13640 2.59456 37 V 1.15851 2.78725 38 V 1.19492 2.67429 39 V 1.28977 2.25919 40 V 1.29046 3.71536 41 V 1.30983 2.63937 42 V 1.39294 2.97847 43 V 1.52560 2.46776 44 V 1.59628 2.49682 45 V 1.70911 2.63337 46 V 1.76807 2.74333 47 V 1.80812 2.74561 48 V 1.93350 2.79977 49 V 2.00581 3.06721 50 V 2.09199 3.11199 51 V 2.13580 2.90270 52 V 2.22252 3.27934 53 V 2.29845 3.35159 54 V 2.35392 3.52167 55 V 2.41927 3.30694 56 V 2.47697 3.71511 57 V 2.61112 4.01377 58 V 2.69558 3.83582 59 V 2.69963 3.63711 60 V 2.86477 3.74927 61 V 2.93288 4.39414 62 V 3.13969 4.40583 63 V 3.24726 4.68757 64 V 3.31569 4.91572 65 V 4.20473 10.37544 66 V 4.44435 10.08362 67 V 4.55513 10.11543 68 V 4.78013 10.06390 Total kinetic energy from orbitals= 1.900526105844D+02 Evaluate density. Using the total density. Map the density over a grid of points, CutOff= 1.00D-06 Writing cube to file acrolein_ex3.cube. IGUnit= -31 Origin= -3.446400 -3.446400 -2.630400 N1= 77 XYZInc= 0.100955 0.000000 0.000000 N2= 69 XYZInc= 0.000000 0.100955 0.000000 N3= 96 XYZInc= 0.000000 0.000000 0.100955 Using the one-particle density for state 3. Density from 4 core orbitals will be deleted. There are 510048 points. Will hold 97824 in memory. LenV= 24951980 MDV= 32000000. Integrated density= 2.2025586643257595D+01 error= 2.5586643257597075D-02 This type of calculation cannot be archived. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 24.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 4 14:43:24 2004.