/compchem/src/test/resources/gau/como/Si(OH)2OCH3.g03
Unknown | 7441 lines | 7403 code | 38 blank | 0 comment | 0 complexity | f4147441d6ea91019ca4416f1c511afa MD5 | raw file
- Entering Gaussian System, Link 0=g03
- Input=SiOH_2OCH3.gau
- Output=SiOH_2OCH3.log
- Initial command:
- /opt//g03/l1.exe /scratch/Gau-2426.inp -scrdir=/scratch/
- Entering Link 1 = /opt//g03/l1.exe PID= 2449.
-
- Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.01,
- 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,
- V. Bakken, 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: AM64L-G03RevE.01 11-Sep-2007
- 17-Apr-2009
- ******************************************
- %NProcShared=8
- Will use up to 8 processors via shared memory.
- ----------------------------------------------------------------------
- #p uB971/6-311+G(d,p) opt=(Tight, NewEstmFC, MaxCyc = 200) freq #GFInp
- ut Population=Regular #Integral(Grid=UltraFine) Guess=Mix NoSymmetry
- ----------------------------------------------------------------------
- 1/6=200,7=10,10=7,14=-1,18=20,26=3,38=1/1,3;
- 2/9=110,15=1,17=6,18=5,40=1/2;
- 3/5=4,6=6,7=111,11=2,16=1,24=10,25=1,30=1,74=-20,75=5/1,2,3;
- 4/7=2,9=2,13=1/1;
- 5/5=2,38=5/2;
- 6/28=1/1;
- 7/29=1,30=1/1,2,3,16;
- 1/6=200,10=7,14=-1,18=20/3(3);
- 2/9=110,15=1/2;
- 6/19=2,28=1/1;
- 99//99;
- 2/9=110,15=1/2;
- 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-20,75=5/1,2,3;
- 4/5=5,7=2,9=2,16=3/1;
- 5/5=2,38=5/2;
- 7/30=1/1,2,3,16;
- 1/6=200,14=-1,18=20/3(-5);
- 2/9=110,15=1/2;
- 6/19=2,28=1/1;
- 99/9=1/99;
- Leave Link 1 at Fri Apr 17 11:39:51 2009, MaxMem= 0 cpu: 1.8
- (Enter /opt//g03/l101.exe)
- ---------------------------
- #NewComb uB971/6-311+G(d,p)
- ---------------------------
- Symbolic Z-matrix:
- Charge = 0 Multiplicity = 2
- Si 0. 0. 0.
- O 0. 0. 1.63871
- O 1.50846 0. -0.64229
- O -0.72025 1.40642 -0.44317
- C 0.62717 -0.94892 2.46186
- H 1.68628 -1.01721 2.24137
- H 0.50201 -0.6368 3.48943
- H 1.86497 0.84546 -0.88557
- H 0.17878 -1.92962 2.34024
- H -1.33498 1.78071 0.17333
-
- Isotopes and Nuclear Properties:
- (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
- in nuclear magnetons)
- Atom 1 2 3 4 5 6 7 8 9 10
- IAtWgt= 28 16 16 16 12 1 1 1 1 1
- AtmWgt= 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
- NucSpn= 0 0 0 0 0 1 1 1 1 1
- AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
- NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
- NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
- Leave Link 101 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.6
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Initialization pass.
- ----------------------------
- ! Initial Parameters !
- ! (Angstroms and Degrees) !
- -------------------------- --------------------------
- ! Name Definition Value Derivative Info. !
- --------------------------------------------------------------------------------
- ! R1 R(1,2) 1.6387 estimate D2E/DX2 !
- ! R2 R(1,3) 1.6395 estimate D2E/DX2 !
- ! R3 R(1,4) 1.6411 estimate D2E/DX2 !
- ! R4 R(2,5) 1.4041 estimate D2E/DX2 !
- ! R5 R(3,8) 0.9493 estimate D2E/DX2 !
- ! R6 R(4,10) 0.9477 estimate D2E/DX2 !
- ! R7 R(5,6) 1.084 estimate D2E/DX2 !
- ! R8 R(5,7) 1.0812 estimate D2E/DX2 !
- ! R9 R(5,9) 1.0852 estimate D2E/DX2 !
- ! A1 A(2,1,3) 113.0639 estimate D2E/DX2 !
- ! A2 A(2,1,4) 105.6669 estimate D2E/DX2 !
- ! A3 A(3,1,4) 107.3382 estimate D2E/DX2 !
- ! A4 A(1,2,5) 125.8924 estimate D2E/DX2 !
- ! A5 A(1,3,8) 116.4838 estimate D2E/DX2 !
- ! A6 A(1,4,10) 116.5838 estimate D2E/DX2 !
- ! A7 A(2,5,6) 111.0856 estimate D2E/DX2 !
- ! A8 A(2,5,7) 108.0816 estimate D2E/DX2 !
- ! A9 A(2,5,9) 111.1309 estimate D2E/DX2 !
- ! A10 A(6,5,7) 108.942 estimate D2E/DX2 !
- ! A11 A(6,5,9) 108.9044 estimate D2E/DX2 !
- ! A12 A(7,5,9) 108.6375 estimate D2E/DX2 !
- ! D1 D(3,1,2,5) -56.5382 estimate D2E/DX2 !
- ! D2 D(4,1,2,5) -173.6559 estimate D2E/DX2 !
- ! D3 D(2,1,3,8) -95.6851 estimate D2E/DX2 !
- ! D4 D(4,1,3,8) 20.4448 estimate D2E/DX2 !
- ! D5 D(2,1,4,10) -26.3796 estimate D2E/DX2 !
- ! D6 D(3,1,4,10) -147.297 estimate D2E/DX2 !
- ! D7 D(1,2,5,6) 56.7604 estimate D2E/DX2 !
- ! D8 D(1,2,5,7) 176.2239 estimate D2E/DX2 !
- ! D9 D(1,2,5,9) -64.6586 estimate D2E/DX2 !
- --------------------------------------------------------------------------------
- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
- Number of steps in this run= 100 maximum allowed number of steps= 100.
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 14 0 0.000000 0.000000 0.000000
- 2 8 0 0.000000 0.000000 1.638710
- 3 8 0 1.508464 0.000000 -0.642292
- 4 8 0 -0.720247 1.406417 -0.443167
- 5 6 0 0.627169 -0.948924 2.461859
- 6 1 0 1.686283 -1.017211 2.241367
- 7 1 0 0.502012 -0.636797 3.489428
- 8 1 0 1.864970 0.845460 -0.885568
- 9 1 0 0.178779 -1.929618 2.340236
- 10 1 0 -1.334982 1.780710 0.173334
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 Si 0.000000
- 2 O 1.638710 0.000000
- 3 O 1.639513 2.734673 0.000000
- 4 O 1.641085 2.613614 2.642880 0.000000
- 5 C 2.711927 1.404056 3.363464 3.975215 0.000000
- 6 H 2.983621 2.059481 3.062977 4.344201 1.083975
- 7 H 3.582406 2.020565 4.299950 4.597167 1.081196
- 8 H 2.230952 3.250368 0.949254 2.682115 3.994651
- 9 H 3.038436 2.060953 3.793015 4.436745 1.085176
- 10 H 2.232297 2.664664 3.452732 0.947664 4.066729
- 6 7 8 9 10
- 6 H 0.000000
- 7 H 1.762064 0.000000
- 8 H 3.644063 4.816153 0.000000
- 9 H 1.764888 1.759690 4.577129 0.000000
- 10 H 4.607946 4.496150 3.497951 4.555598 0.000000
- Symmetry turned off by external request.
- Stoichiometry CH5O3Si(2)
- Framework group C1[X(CH5O3Si)]
- Deg. of freedom 24
- Full point group C1
- Rotational constants (GHZ): 6.8482512 3.0874578 2.2888449
- Leave Link 202 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.8
- (Enter /opt//g03/l301.exe)
- Standard basis: 6-311+G(d,p) (5D, 7F)
- AO basis set in the form of general basis input:
- 1 0
- S 6 1.00 0.000000000000
- 0.6937923000D+05 0.7570004081D-03
- 0.1035494000D+05 0.5932003198D-02
- 0.2333879600D+04 0.3108801676D-01
- 0.6571429500D+03 0.1249670674D+00
- 0.2143011300D+03 0.3868972086D+00
- 0.7762916800D+02 0.5548882991D+00
- S 3 1.00 0.000000000000
- 0.7762916800D+02 0.1778809451D+00
- 0.3063080700D+02 0.6277648062D+00
- 0.1280129500D+02 0.2476229236D+00
- S 1 1.00 0.000000000000
- 0.3926866000D+01 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1452343000D+01 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.2562340000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.9427900000D-01 0.1000000000D+01
- P 4 1.00 0.000000000000
- 0.3354831900D+03 0.8865998148D-02
- 0.7890036600D+02 0.6829898573D-01
- 0.2498815000D+02 0.2909579392D+00
- 0.9219711000D+01 0.7321168470D+00
- P 2 1.00 0.000000000000
- 0.3621140000D+01 0.6198794404D+00
- 0.1451310000D+01 0.4391483120D+00
- P 1 1.00 0.000000000000
- 0.5049770000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.1863170000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.6543200000D-01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.3310000000D-01 0.1000000000D+01 0.1000000000D+01
- D 1 1.00 0.000000000000
- 0.4500000000D+00 0.1000000000D+01
- ****
- 2 0
- S 6 1.00 0.000000000000
- 0.8588500000D+04 0.1895150083D-02
- 0.1297230000D+04 0.1438590063D-01
- 0.2992960000D+03 0.7073200310D-01
- 0.8737710000D+02 0.2400010105D+00
- 0.2567890000D+02 0.5947970261D+00
- 0.3740040000D+01 0.2808020123D+00
- SP 3 1.00 0.000000000000
- 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01
- 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00
- 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00
- SP 1 1.00 0.000000000000
- 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01
- D 1 1.00 0.000000000000
- 0.1292000000D+01 0.1000000000D+01
- ****
- 3 0
- S 6 1.00 0.000000000000
- 0.8588500000D+04 0.1895150083D-02
- 0.1297230000D+04 0.1438590063D-01
- 0.2992960000D+03 0.7073200310D-01
- 0.8737710000D+02 0.2400010105D+00
- 0.2567890000D+02 0.5947970261D+00
- 0.3740040000D+01 0.2808020123D+00
- SP 3 1.00 0.000000000000
- 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01
- 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00
- 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00
- SP 1 1.00 0.000000000000
- 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01
- D 1 1.00 0.000000000000
- 0.1292000000D+01 0.1000000000D+01
- ****
- 4 0
- S 6 1.00 0.000000000000
- 0.8588500000D+04 0.1895150083D-02
- 0.1297230000D+04 0.1438590063D-01
- 0.2992960000D+03 0.7073200310D-01
- 0.8737710000D+02 0.2400010105D+00
- 0.2567890000D+02 0.5947970261D+00
- 0.3740040000D+01 0.2808020123D+00
- SP 3 1.00 0.000000000000
- 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01
- 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00
- 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00
- SP 1 1.00 0.000000000000
- 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01
- D 1 1.00 0.000000000000
- 0.1292000000D+01 0.1000000000D+01
- ****
- 5 0
- S 6 1.00 0.000000000000
- 0.4563240000D+04 0.1966650249D-02
- 0.6820240000D+03 0.1523060193D-01
- 0.1549730000D+03 0.7612690966D-01
- 0.4445530000D+02 0.2608010331D+00
- 0.1302900000D+02 0.6164620782D+00
- 0.1827730000D+01 0.2210060280D+00
- SP 3 1.00 0.000000000000
- 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01
- 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00
- 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00
- SP 1 1.00 0.000000000000
- 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01
- D 1 1.00 0.000000000000
- 0.6260000000D+00 0.1000000000D+01
- ****
- 6 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- 7 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- 8 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- 9 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- 10 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- Integral buffers will be 131072 words long.
- Raffenetti 2 integral format.
- Two-electron integral symmetry is turned off.
- 148 basis functions, 234 primitive gaussians, 153 cartesian basis functions
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 247.9397344892 Hartrees.
- IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX= 0.210000
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0
- NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
- Leave Link 301 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l302.exe)
- NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
- NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
- One-electron integrals computed using PRISM.
- PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda.
- NBasis= 148 RedAO= T NBF= 148
- NBsUse= 148 1.00D-06 NBFU= 148
- Precomputing XC quadrature grid using
- IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0.
- NRdTot= 849 NPtTot= 227960 NUsed= 233944 NTot= 233976
- NSgBfM= 153 153 153 153.
- Leave Link 302 at Fri Apr 17 11:39:52 2009, MaxMem= 6291456 cpu: 2.8
- (Enter /opt//g03/l303.exe)
- DipDrv: MaxL=1.
- Leave Link 303 at Fri Apr 17 11:39:52 2009, MaxMem= 6291456 cpu: 0.4
- (Enter /opt//g03/l401.exe)
- SCF N**3 symmetry information disabled.
- Harris functional with IExCor= 1614 diagonalized for initial guess.
- ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
- HarFok: IExCor=1614 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- Harris En= -545.523395031507
- <S**2> of initial guess= 1.0000
- Leave Link 401 at Fri Apr 17 11:39:54 2009, MaxMem= 6291456 cpu: 7.5
- (Enter /opt//g03/l502.exe)
- UHF open shell SCF:
- 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.
- Using DIIS extrapolation, IDIIS= 1040.
- Two-electron integral symmetry not used.
- 233943 words used for storage of precomputed grid.
- IEnd= 335068 IEndB= 335068 NGot= 6291456 MDV= 5996591
- LenX= 5996591
- Fock matrices will be formed incrementally for 20 cycles.
- Cycle 1 Pass 1 IDiag 1:
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.016441772857
- DIIS: error= 9.26D-02 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -556.016441772857 IErMin= 1 ErrMin= 9.26D-02
- ErrMax= 9.26D-02 EMaxC= 1.00D-01 BMatC= 4.00D+00 BMatP= 4.00D+00
- IDIUse=3 WtCom= 7.39D-02 WtEn= 9.26D-01
- Coeff-Com: 0.100D+01
- Coeff-En: 0.100D+01
- Coeff: 0.100D+01
- Gap= -0.029 Goal= None Shift= 0.000
- Gap= 0.026 Goal= None Shift= 0.000
- GapD= -0.029 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
- Damping current iteration by 2.50D-01
- RMSDP=2.77D-02 MaxDP=2.48D+00 OVMax= 7.35D-01
- Cycle 2 Pass 1 IDiag 1:
- RMSU= 4.04D-03 CP: 8.43D-01
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.100860786453 Delta-E= -0.084419013596 Rises=F Damp=T
- DIIS: error= 6.25D-02 at cycle 2 NSaved= 2.
- NSaved= 2 IEnMin= 2 EnMin= -556.100860786453 IErMin= 2 ErrMin= 6.25D-02
- ErrMax= 6.25D-02 EMaxC= 1.00D-01 BMatC= 1.84D+00 BMatP= 4.00D+00
- IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01
- Coeff-Com: -0.155D+01 0.255D+01
- Coeff-En: 0.000D+00 0.100D+01
- Coeff: -0.581D+00 0.158D+01
- Gap= 0.207 Goal= None Shift= 0.000
- Gap= 0.196 Goal= None Shift= 0.000
- RMSDP=1.99D-02 MaxDP=1.83D+00 DE=-8.44D-02 OVMax= 1.77D-01
- Cycle 3 Pass 1 IDiag 1:
- RMSU= 4.67D-03 CP: 3.92D-01 3.00D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.312954342029 Delta-E= -0.212093555576 Rises=F Damp=F
- DIIS: error= 8.28D-03 at cycle 3 NSaved= 3.
- NSaved= 3 IEnMin= 3 EnMin= -556.312954342029 IErMin= 3 ErrMin= 8.28D-03
- ErrMax= 8.28D-03 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.84D+00
- IDIUse=3 WtCom= 9.17D-01 WtEn= 8.28D-02
- Coeff-Com: -0.275D+00 0.507D+00 0.769D+00
- Coeff-En: 0.000D+00 0.000D+00 0.100D+01
- Coeff: -0.253D+00 0.465D+00 0.788D+00
- Gap= 0.190 Goal= None Shift= 0.000
- Gap= 0.202 Goal= None Shift= 0.000
- RMSDP=1.49D-03 MaxDP=9.91D-02 DE=-2.12D-01 OVMax= 1.39D-01
- Cycle 4 Pass 1 IDiag 1:
- RMSU= 1.47D-03 CP: 3.89D-01 3.00D+00 1.05D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.323968980464 Delta-E= -0.011014638435 Rises=F Damp=F
- DIIS: error= 5.55D-03 at cycle 4 NSaved= 4.
- NSaved= 4 IEnMin= 4 EnMin= -556.323968980464 IErMin= 4 ErrMin= 5.55D-03
- ErrMax= 5.55D-03 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 1.03D-01
- IDIUse=3 WtCom= 9.44D-01 WtEn= 5.55D-02
- Coeff-Com: 0.384D-01-0.325D-01 0.385D+00 0.609D+00
- Coeff-En: 0.000D+00 0.000D+00 0.213D+00 0.787D+00
- Coeff: 0.363D-01-0.307D-01 0.375D+00 0.619D+00
- Gap= 0.214 Goal= None Shift= 0.000
- Gap= 0.201 Goal= None Shift= 0.000
- RMSDP=9.16D-04 MaxDP=5.96D-02 DE=-1.10D-02 OVMax= 3.83D-02
- Cycle 5 Pass 1 IDiag 1:
- RMSU= 6.91D-04 CP: 3.76D-01 3.00D+00 1.11D+00 8.19D-01
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.330704542909 Delta-E= -0.006735562445 Rises=F Damp=F
- DIIS: error= 1.40D-03 at cycle 5 NSaved= 5.
- NSaved= 5 IEnMin= 5 EnMin= -556.330704542909 IErMin= 5 ErrMin= 1.40D-03
- ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.95D-02
- IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
- Coeff-Com: 0.413D-01-0.546D-01 0.138D+00 0.307D+00 0.569D+00
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
- Coeff: 0.407D-01-0.538D-01 0.136D+00 0.302D+00 0.575D+00
- Gap= 0.215 Goal= None Shift= 0.000
- Gap= 0.200 Goal= None Shift= 0.000
- RMSDP=2.11D-04 MaxDP=7.77D-03 DE=-6.74D-03 OVMax= 1.32D-02
- Cycle 6 Pass 1 IDiag 1:
- RMSU= 1.68D-04 CP: 3.75D-01 3.00D+00 1.12D+00 8.87D-01 1.05D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331311633731 Delta-E= -0.000607090823 Rises=F Damp=F
- DIIS: error= 7.16D-04 at cycle 6 NSaved= 6.
- NSaved= 6 IEnMin= 6 EnMin= -556.331311633731 IErMin= 6 ErrMin= 7.16D-04
- ErrMax= 7.16D-04 EMaxC= 1.00D-01 BMatC= 4.14D-04 BMatP= 3.14D-03
- IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03
- Coeff-Com: 0.781D-02-0.123D-01-0.121D-01 0.935D-02 0.261D+00 0.747D+00
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
- Coeff: 0.776D-02-0.122D-01-0.120D-01 0.928D-02 0.259D+00 0.748D+00
- Gap= 0.215 Goal= None Shift= 0.000
- Gap= 0.204 Goal= None Shift= 0.000
- RMSDP=1.32D-04 MaxDP=5.25D-03 DE=-6.07D-04 OVMax= 1.17D-02
- Cycle 7 Pass 1 IDiag 1:
- RMSU= 8.76D-05 CP: 3.74D-01 3.00D+00 1.13D+00 9.17D-01 1.15D+00
- CP: 9.31D-01
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331433433098 Delta-E= -0.000121799366 Rises=F Damp=F
- DIIS: error= 2.94D-04 at cycle 7 NSaved= 7.
- NSaved= 7 IEnMin= 7 EnMin= -556.331433433098 IErMin= 7 ErrMin= 2.94D-04
- ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 4.14D-04
- IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
- Coeff-Com: -0.161D-02 0.167D-02-0.223D-01-0.427D-01 0.818D-02 0.316D+00
- Coeff-Com: 0.740D+00
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
- Coeff-En: 0.100D+01
- Coeff: -0.160D-02 0.166D-02-0.222D-01-0.426D-01 0.815D-02 0.315D+00
- Coeff: 0.741D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=5.60D-05 MaxDP=2.90D-03 DE=-1.22D-04 OVMax= 4.06D-03
- Cycle 8 Pass 1 IDiag 1:
- RMSU= 2.74D-05 CP: 3.73D-01 3.00D+00 1.13D+00 9.20D-01 1.20D+00
- CP: 1.06D+00 1.05D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331451572379 Delta-E= -0.000018139281 Rises=F Damp=F
- DIIS: error= 1.07D-04 at cycle 8 NSaved= 8.
- NSaved= 8 IEnMin= 8 EnMin= -556.331451572379 IErMin= 8 ErrMin= 1.07D-04
- ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.48D-05
- IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
- Coeff-Com: -0.532D-03 0.680D-03-0.814D-02-0.201D-01-0.246D-01 0.645D-01
- Coeff-Com: 0.354D+00 0.634D+00
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
- Coeff-En: 0.000D+00 0.100D+01
- Coeff: -0.532D-03 0.679D-03-0.813D-02-0.200D-01-0.246D-01 0.645D-01
- Coeff: 0.353D+00 0.635D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=1.33D-05 MaxDP=4.05D-04 DE=-1.81D-05 OVMax= 9.95D-04
- Cycle 9 Pass 1 IDiag 1:
- RMSU= 1.04D-05 CP: 3.73D-01 3.00D+00 1.13D+00 9.20D-01 1.20D+00
- CP: 1.07D+00 1.13D+00 1.00D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331453897809 Delta-E= -0.000002325430 Rises=F Damp=F
- DIIS: error= 5.39D-05 at cycle 9 NSaved= 9.
- NSaved= 9 IEnMin= 9 EnMin= -556.331453897809 IErMin= 9 ErrMin= 5.39D-05
- ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.15D-05
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.941D-03-0.117D-02 0.316D-02 0.389D-02-0.986D-02-0.541D-01
- Coeff-Com: -0.395D-01 0.309D+00 0.787D+00
- Coeff: 0.941D-03-0.117D-02 0.316D-02 0.389D-02-0.986D-02-0.541D-01
- Coeff: -0.395D-01 0.309D+00 0.787D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=6.60D-06 MaxDP=2.48D-04 DE=-2.33D-06 OVMax= 4.49D-04
- Cycle 10 Pass 1 IDiag 1:
- RMSU= 4.63D-06 CP: 3.73D-01 3.00D+00 1.13D+00 9.20D-01 1.20D+00
- CP: 1.07D+00 1.16D+00 1.10D+00 8.97D-01
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331454388019 Delta-E= -0.000000490210 Rises=F Damp=F
- DIIS: error= 1.71D-05 at cycle 10 NSaved= 10.
- NSaved=10 IEnMin=10 EnMin= -556.331454388019 IErMin=10 ErrMin= 1.71D-05
- ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.21D-06
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.473D-03-0.587D-03 0.204D-02 0.305D-02-0.290D-02-0.295D-01
- Coeff-Com: -0.444D-01 0.919D-01 0.364D+00 0.616D+00
- Coeff: 0.473D-03-0.587D-03 0.204D-02 0.305D-02-0.290D-02-0.295D-01
- Coeff: -0.444D-01 0.919D-01 0.364D+00 0.616D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=1.97D-06 MaxDP=9.88D-05 DE=-4.90D-07 OVMax= 6.95D-05
- Cycle 11 Pass 1 IDiag 1:
- RMSU= 1.57D-06 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
- CP: 1.07D+00 1.17D+00 1.11D+00 9.70D-01 1.07D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331454439637 Delta-E= -0.000000051619 Rises=F Damp=F
- DIIS: error= 5.05D-06 at cycle 11 NSaved= 11.
- NSaved=11 IEnMin=11 EnMin= -556.331454439637 IErMin=11 ErrMin= 5.05D-06
- ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.19D-07
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.717D-04 0.973D-04 0.147D-04 0.804D-04 0.700D-03 0.104D-02
- Coeff-Com: -0.481D-02-0.260D-01-0.296D-01 0.170D+00 0.889D+00
- Coeff: -0.717D-04 0.973D-04 0.147D-04 0.804D-04 0.700D-03 0.104D-02
- Coeff: -0.481D-02-0.260D-01-0.296D-01 0.170D+00 0.889D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=8.48D-07 MaxDP=8.23D-05 DE=-5.16D-08 OVMax= 3.38D-05
- Cycle 12 Pass 1 IDiag 1:
- RMSU= 5.64D-07 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
- CP: 1.07D+00 1.17D+00 1.11D+00 9.93D-01 1.14D+00
- CP: 1.04D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331454444599 Delta-E= -0.000000004962 Rises=F Damp=F
- DIIS: error= 6.68D-07 at cycle 12 NSaved= 12.
- NSaved=12 IEnMin=12 EnMin= -556.331454444599 IErMin=12 ErrMin= 6.68D-07
- ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 1.46D-08
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.271D-04 0.342D-04-0.108D-03-0.150D-03 0.250D-03 0.167D-02
- Coeff-Com: 0.211D-02-0.747D-02-0.249D-01-0.236D-01 0.713D-01 0.981D+00
- Coeff: -0.271D-04 0.342D-04-0.108D-03-0.150D-03 0.250D-03 0.167D-02
- Coeff: 0.211D-02-0.747D-02-0.249D-01-0.236D-01 0.713D-01 0.981D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=2.18D-07 MaxDP=1.75D-05 DE=-4.96D-09 OVMax= 1.18D-05
- Cycle 13 Pass 1 IDiag 1:
- RMSU= 1.24D-07 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
- CP: 1.07D+00 1.17D+00 1.10D+00 9.92D-01 1.16D+00
- CP: 1.08D+00 1.15D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331454444868 Delta-E= -0.000000000269 Rises=F Damp=F
- DIIS: error= 3.18D-07 at cycle 13 NSaved= 13.
- NSaved=13 IEnMin=13 EnMin= -556.331454444868 IErMin=13 ErrMin= 3.18D-07
- ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 5.43D-10
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.854D-05-0.120D-04-0.461D-05-0.143D-04-0.171D-04 0.103D-03
- Coeff-Com: 0.384D-03 0.978D-03-0.206D-04-0.151D-01-0.587D-01 0.895D-01
- Coeff-Com: 0.983D+00
- Coeff: 0.854D-05-0.120D-04-0.461D-05-0.143D-04-0.171D-04 0.103D-03
- Coeff: 0.384D-03 0.978D-03-0.206D-04-0.151D-01-0.587D-01 0.895D-01
- Coeff: 0.983D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=6.84D-08 MaxDP=3.53D-06 DE=-2.69D-10 OVMax= 3.07D-06
- Cycle 14 Pass 1 IDiag 1:
- RMSU= 5.87D-08 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
- CP: 1.07D+00 1.17D+00 1.10D+00 9.91D-01 1.15D+00
- CP: 1.08D+00 1.17D+00 1.09D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331454444895 Delta-E= -0.000000000027 Rises=F Damp=F
- DIIS: error= 6.42D-08 at cycle 14 NSaved= 14.
- NSaved=14 IEnMin=14 EnMin= -556.331454444895 IErMin=14 ErrMin= 6.42D-08
- ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 5.62D-11
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.146D-05-0.191D-05 0.256D-05 0.105D-05-0.114D-04-0.285D-04
- Coeff-Com: -0.441D-04 0.276D-03 0.115D-02-0.579D-03-0.785D-02-0.589D-01
- Coeff-Com: 0.880D-01 0.978D+00
- Coeff: 0.146D-05-0.191D-05 0.256D-05 0.105D-05-0.114D-04-0.285D-04
- Coeff: -0.441D-04 0.276D-03 0.115D-02-0.579D-03-0.785D-02-0.589D-01
- Coeff: 0.880D-01 0.978D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=1.83D-08 MaxDP=8.62D-07 DE=-2.71D-11 OVMax= 5.97D-07
- Cycle 15 Pass 1 IDiag 1:
- RMSU= 9.78D-09 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
- CP: 1.07D+00 1.17D+00 1.10D+00 9.91D-01 1.15D+00
- CP: 1.08D+00 1.17D+00 1.16D+00 1.06D+00
- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
- CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- E= -556.331454444897 Delta-E= -0.000000000002 Rises=F Damp=F
- DIIS: error= 1.55D-08 at cycle 15 NSaved= 15.
- NSaved=15 IEnMin=15 EnMin= -556.331454444897 IErMin=15 ErrMin= 1.55D-08
- ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 3.23D-12
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.124D-06 0.194D-06 0.700D-06 0.176D-05-0.784D-06-0.173D-04
- Coeff-Com: -0.230D-04 0.207D-04 0.127D-03 0.777D-03 0.178D-02-0.102D-01
- Coeff-Com: -0.374D-01 0.104D+00 0.941D+00
- Coeff: -0.124D-06 0.194D-06 0.700D-06 0.176D-05-0.784D-06-0.173D-04
- Coeff: -0.230D-04 0.207D-04 0.127D-03 0.777D-03 0.178D-02-0.102D-01
- Coeff: -0.374D-01 0.104D+00 0.941D+00
- Gap= 0.216 Goal= None Shift= 0.000
- Gap= 0.203 Goal= None Shift= 0.000
- RMSDP=4.78D-09 MaxDP=4.86D-07 DE=-1.93D-12 OVMax= 1.09D-07
- SCF Done: E(UB97-1+HF-B97-1) = -556.331454445 A.U. after 15 cycles
- Convg = 0.4779D-08 -V/T = 2.0017
- S**2 = 0.7514
- KE= 5.553792219919D+02 PE=-1.815349366533D+03 EE= 4.556989556071D+02
- Annihilation of the first spin contaminant:
- S**2 before annihilation 0.7514, after 0.7500
- Leave Link 502 at Fri Apr 17 11:40:47 2009, MaxMem= 6291456 cpu: 282.9
- (Enter /opt//g03/l601.exe)
- Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
- **********************************************************************
- Population analysis using the SCF density.
- **********************************************************************
- Alpha occ. eigenvalues -- -66.16912 -19.15457 -19.15399 -19.14929 -10.23288
- Alpha occ. eigenvalues -- -5.33459 -3.68219 -3.68083 -3.68057 -1.05602
- Alpha occ. eigenvalues -- -1.02967 -1.02008 -0.70709 -0.58633 -0.53993
- Alpha occ. eigenvalues -- -0.51428 -0.46869 -0.46501 -0.39753 -0.38569
- Alpha occ. eigenvalues -- -0.36513 -0.35610 -0.33481 -0.31020 -0.20888
- Alpha virt. eigenvalues -- 0.00663 0.01259 0.02000 0.03831 0.04991
- Alpha virt. eigenvalues -- 0.06851 0.07067 0.08750 0.09521 0.10558
- Alpha virt. eigenvalues -- 0.12928 0.13992 0.15659 0.17018 0.17512
- Alpha virt. eigenvalues -- 0.19078 0.19648 0.21186 0.22204 0.23203
- Alpha virt. eigenvalues -- 0.23790 0.25353 0.26710 0.27096 0.28691
- Alpha virt. eigenvalues -- 0.29237 0.30133 0.31480 0.34177 0.35350
- Alpha virt. eigenvalues -- 0.37413 0.39302 0.43522 0.45289 0.52196
- Alpha virt. eigenvalues -- 0.54434 0.55138 0.57815 0.61277 0.62374
- Alpha virt. eigenvalues -- 0.65265 0.68041 0.71466 0.80296 0.91088
- Alpha virt. eigenvalues -- 0.92642 0.94215 0.99930 1.02117 1.04309
- Alpha virt. eigenvalues -- 1.06428 1.08270 1.10254 1.13201 1.14925
- Alpha virt. eigenvalues -- 1.18545 1.19243 1.22859 1.26951 1.29746
- Alpha virt. eigenvalues -- 1.33285 1.39461 1.41477 1.44313 1.46686
- Alpha virt. eigenvalues -- 1.51620 1.54762 1.56094 1.58945 1.66497
- Alpha virt. eigenvalues -- 1.68012 1.69880 1.75884 1.78139 2.03227
- Alpha virt. eigenvalues -- 2.06733 2.07467 2.12326 2.17917 2.43331
- Alpha virt. eigenvalues -- 2.47974 2.48747 2.49133 2.49830 2.52292
- Alpha virt. eigenvalues -- 2.56375 2.80379 2.82277 2.85903 2.93897
- Alpha virt. eigenvalues -- 2.97679 3.00938 3.07302 3.10171 3.12439
- Alpha virt. eigenvalues -- 3.12803 3.14429 3.19415 3.38678 3.40517
- Alpha virt. eigenvalues -- 3.79380 3.81604 3.83555 3.85194 4.04120
- Alpha virt. eigenvalues -- 4.96519 4.98063 4.99264 5.02494 5.07665
- Alpha virt. eigenvalues -- 5.11534 5.51247 5.53420 5.55970 5.84381
- Alpha virt. eigenvalues -- 11.36127 11.50115 11.52765 23.96872 49.94053
- Alpha virt. eigenvalues -- 49.94250 49.94800 141.30824
- Beta occ. eigenvalues -- -66.16584 -19.15184 -19.15167 -19.14736 -10.23290
- Beta occ. eigenvalues -- -5.33101 -3.67872 -3.67848 -3.67459 -1.04946
- Beta occ. eigenvalues -- -1.02334 -1.01477 -0.70479 -0.57767 -0.53474
- Beta occ. eigenvalues -- -0.50908 -0.46543 -0.46279 -0.39016 -0.38125
- Beta occ. eigenvalues -- -0.35766 -0.34981 -0.32626 -0.30529
- Beta virt. eigenvalues -- -0.10215 0.01614 0.02056 0.03033 0.05332
- Beta virt. eigenvalues -- 0.06890 0.07558 0.08686 0.09821 0.10992
- Beta virt. eigenvalues -- 0.12394 0.14115 0.14555 0.15986 0.17563
- Beta virt. eigenvalues -- 0.17997 0.19311 0.20261 0.21762 0.22646
- Beta virt. eigenvalues -- 0.23907 0.24437 0.25900 0.27446 0.27878
- Beta virt. eigenvalues -- 0.29378 0.29988 0.30610 0.31820 0.34877
- Beta virt. eigenvalues -- 0.35933 0.38333 0.39770 0.43860 0.45826
- Beta virt. eigenvalues -- 0.53078 0.54642 0.55901 0.58761 0.61662
- Beta virt. eigenvalues -- 0.62708 0.66813 0.68979 0.72116 0.82899
- Beta virt. eigenvalues -- 0.91590 0.93017 0.94919 1.00119 1.02616
- Beta virt. eigenvalues -- 1.04937 1.07459 1.08603 1.10764 1.13591
- Beta virt. eigenvalues -- 1.15338 1.18901 1.19954 1.24230 1.27758
- Beta virt. eigenvalues -- 1.30587 1.33538 1.39601 1.41774 1.44411
- Beta virt. eigenvalues -- 1.47016 1.51878 1.54799 1.56085 1.59255
- Beta virt. eigenvalues -- 1.66598 1.68123 1.70010 1.76089 1.78196
- Beta virt. eigenvalues -- 2.03265 2.06989 2.07709 2.12385 2.17986
- Beta virt. eigenvalues -- 2.43370 2.48068 2.48828 2.49239 2.49998
- Beta virt. eigenvalues -- 2.52440 2.56385 2.80471 2.82880 2.86559
- Beta virt. eigenvalues -- 2.94512 2.98239 3.01125 3.07729 3.10591
- Beta virt. eigenvalues -- 3.12741 3.13327 3.14814 3.19974 3.39188
- Beta virt. eigenvalues -- 3.41083 3.79653 3.81662 3.83644 3.85490
- Beta virt. eigenvalues -- 4.04381 4.97021 4.98549 4.99878 5.03385
- Beta virt. eigenvalues -- 5.08138 5.12077 5.51566 5.53711 5.56328
- Beta virt. eigenvalues -- 5.85166 11.37010 11.50430 11.53051 23.96870
- Beta virt. eigenvalues -- 49.94260 49.94497 49.94983 141.31212
- Alpha Molecular Orbital Coefficients
- 20 21 22 23 24
- O O O O O
- EIGENVALUES -- -0.38569 -0.36513 -0.35610 -0.33481 -0.31020
- 1 1 Si 1S 0.00757 -0.00533 0.00418 -0.00437 0.00025
- 2 2S 0.02081 -0.01461 0.01148 -0.01199 0.00068
- 3 3S -0.04762 0.03324 -0.02627 0.02731 -0.00160
- 4 4S -0.08082 0.05795 -0.04505 0.04791 -0.00259
- 5 5S 0.15199 -0.11188 0.08646 -0.09781 0.01336
- 6 6S 0.08111 -0.09130 0.09450 -0.03520 -0.05830
- 7 7PX 0.00122 -0.00068 -0.00250 -0.00788 -0.00657
- 8 7PY -0.01737 -0.02571 0.01465 -0.01222 -0.00628
- 9 7PZ 0.01086 -0.01542 -0.01949 0.01653 -0.00440
- 10 8PX 0.00188 -0.00051 -0.00446 -0.01448 -0.01140
- 11 8PY -0.03116 -0.04626 0.02605 -0.02148 -0.01134
- 12 8PZ 0.02016 -0.02698 -0.03496 0.03013 -0.00837
- 13 9PX 0.00098 -0.00632 0.00561 0.02382 0.01203
- 14 9PY 0.04171 0.06421 -0.03276 0.02479 0.01660
- 15 9PZ -0.03435 0.02919 0.04693 -0.04518 0.01638
- 16 10PX -0.02538 0.04224 0.00816 0.00738 0.04520
- 17 10PY 0.05637 0.09132 -0.06878 0.07451 0.01880
- 18 10PZ -0.00366 0.09387 0.08183 -0.04133 -0.00672
- 19 11PX -0.02328 0.04402 -0.04517 -0.06338 0.02257
- 20 11PY -0.00896 0.00346 0.02107 0.08146 -0.00568
- 21 11PZ 0.04447 -0.02847 0.02948 0.00857 -0.04898
- 22 12S 0.00847 0.00512 0.03573 0.00355 -0.01751
- 23 12PX -0.00026 0.01251 0.01180 0.00545 0.00199
- 24 12PY -0.00376 -0.00186 -0.00874 -0.00378 0.00404
- 25 12PZ 0.00560 0.02102 0.00726 -0.00602 -0.00639
- 26 13D 0 -0.05300 -0.04611 -0.00388 -0.02543 0.03527
- 27 13D+1 -0.00721 0.03184 0.05268 0.00954 0.04601
- 28 13D-1 0.00569 0.01345 -0.02641 0.01546 0.02170
- 29 13D+2 0.00589 -0.02930 0.03247 0.05230 -0.00896
- 30 13D-2 -0.00419 -0.03611 0.00895 -0.00403 -0.01359
- 31 2 O 1S 0.01440 0.00047 0.01378 -0.01705 0.00256
- 32 2S 0.02360 0.00063 0.02257 -0.02790 0.00423
- 33 2PX 0.04027 0.02532 0.04916 -0.02693 0.21642
- 34 2PY -0.04815 0.03300 -0.07689 0.14278 0.08379
- 35 2PZ 0.05005 0.03502 -0.06671 0.09030 -0.05294
- 36 3S -0.07235 0.00072 -0.07003 0.08499 -0.01370
- 37 3PX 0.05863 0.03799 0.07246 -0.03894 0.32021
- 38 3PY -0.06954 0.04973 -0.11310 0.21050 0.12397
- 39 3PZ 0.07404 0.04997 -0.10290 0.13478 -0.07824
- 40 4S -0.10602 -0.03593 -0.08925 0.11675 -0.00453
- 41 4PX 0.05599 0.02913 0.07155 -0.03993 0.32705
- 42 4PY -0.06510 0.04962 -0.11195 0.20934 0.12553
- 43 4PZ 0.06329 0.05027 -0.07090 0.11168 -0.07402
- 44 5S -0.07316 0.00766 -0.04728 0.00348 0.04890
- 45 5PX -0.00756 -0.00587 0.04649 0.01595 0.07239
- 46 5PY 0.03042 0.04479 -0.04929 0.01160 0.03322
- 47 5PZ -0.00770 -0.03837 0.02551 0.06141 -0.02412
- 48 6D 0 -0.00239 -0.00125 0.00488 -0.00303 0.00127
- 49 6D+1 0.00086 -0.00159 -0.00323 0.00006 -0.00919
- 50 6D-1 -0.00324 -0.00449 0.00437 -0.00635 -0.00281
- 51 6D+2 -0.00157 -0.00038 -0.00043 0.00359 0.00406
- 52 6D-2 -0.00380 -0.00012 -0.00153 0.00407 -0.00403
- 53 3 O 1S 0.01721 -0.01732 0.00556 0.00058 0.00038
- 54 2S 0.02825 -0.02837 0.00914 0.00088 0.00058
- 55 2PX -0.07350 0.13844 0.07228 -0.02680 -0.00537
- 56 2PY 0.11029 -0.09975 0.04607 0.04512 -0.02543
- 57 2PZ 0.03996 0.11701 0.16837 0.10563 -0.10340
- 58 3S -0.08868 0.08714 -0.02873 -0.00179 -0.00190
- 59 3PX -0.10914 0.20486 0.10722 -0.03993 -0.00899
- 60 3PY 0.16314 -0.14578 0.06687 0.06829 -0.03764
- 61 3PZ 0.05950 0.17444 0.25075 0.15597 -0.15181
- 62 4S -0.09151 0.11099 -0.04125 0.00134 -0.00986
- 63 4PX -0.09419 0.18090 0.10154 -0.02754 -0.01152
- 64 4PY 0.15579 -0.14223 0.06812 0.06816 -0.03409
- 65 4PZ 0.04927 0.16625 0.23615 0.14844 -0.15376
- 66 5S -0.03383 0.00240 0.03772 0.05549 -0.00380
- 67 5PX -0.02576 0.04613 0.00087 -0.03264 0.00495
- 68 5PY -0.00935 -0.00636 0.00973 -0.01148 -0.00228
- 69 5PZ 0.02053 0.02065 0.05455 0.04581 -0.01753
- 70 6D 0 -0.00476 0.00776 0.00306 -0.00025 -0.00019
- 71 6D+1 -0.00269 -0.00371 -0.00674 -0.00295 0.00234
- 72 6D-1 0.00272 0.00538 0.00690 0.00523 -0.00434
- 73 6D+2 -0.00305 0.00019 -0.00507 -0.00171 0.00204
- 74 6D-2 -0.00656 0.00682 0.00292 -0.00294 0.00065
- 75 4 O 1S 0.02999 -0.00322 -0.00490 -0.00095 0.00156
- 76 2S 0.04915 -0.00530 -0.00802 -0.00162 0.00257
- 77 2PX -0.02738 0.12210 -0.08198 -0.11435 -0.04151
- 78 2PY -0.09366 -0.01356 -0.03409 -0.07074 -0.03225
- 79 2PZ 0.19346 0.09741 -0.08045 -0.08367 -0.00558
- 80 3S -0.15194 0.01575 0.02452 0.00674 -0.00869
- 81 3PX -0.03869 0.18066 -0.12241 -0.16802 -0.06157
- 82 3PY -0.13971 -0.02059 -0.04988 -0.10591 -0.04762
- 83 3PZ 0.28513 0.14667 -0.11793 -0.12422 -0.00826
- 84 4S -0.19321 0.04427 0.04333 -0.01096 -0.00101
- 85 4PX -0.04604 0.16235 -0.11225 -0.16768 -0.06377
- 86 4PY -0.11093 -0.00745 -0.05669 -0.09717 -0.04807
- 87 4PZ 0.25766 0.13608 -0.11342 -0.12766 -0.00287
- 88 5S -0.08869 0.02639 0.00685 -0.05534 0.01318
- 89 5PX 0.03040 -0.00641 -0.04176 -0.04776 -0.01551
- 90 5PY -0.03419 0.00959 0.00462 -0.00274 -0.01625
- 91 5PZ -0.00174 0.03377 -0.00493 -0.00918 0.00542
- 92 6D 0 0.00845 0.00655 -0.00574 -0.00633 -0.00055
- 93 6D+1 -0.00461 0.00693 -0.00276 -0.00421 -0.00174
- 94 6D-1 -0.00871 -0.00456 0.00020 -0.00061 -0.00068
- 95 6D+2 -0.00118 -0.00039 -0.00097 -0.00105 -0.00016
- 96 6D-2 -0.00013 -0.00246 0.00330 0.00395 0.00059
- 97 5 C 1S -0.00406 0.00018 -0.00011 0.00396 -0.00126
- 98 2S -0.00666 0.00028 -0.00004 0.00635 -0.00201
- 99 2PX -0.02843 -0.03744 -0.04500 0.01102 -0.08447
- 100 2PY 0.02970 -0.03015 0.05287 -0.08166 -0.03415
- 101 2PZ -0.03566 -0.02269 0.06601 -0.04803 0.01821
- 102 3S 0.02039 -0.00285 0.00114 -0.02013 0.00650
- 103 3PX -0.04263 -0.05618 -0.06445 0.01373 -0.11773
- 104 3PY 0.04461 -0.04145 0.07436 -0.11546 -0.04966
- 105 3PZ -0.05444 -0.03422 0.09584 -0.06747 0.02569
- 106 4S 0.02096 0.02916 -0.05200 0.00539 -0.00647
- 107 4PX -0.03112 -0.05030 -0.03764 0.00947 -0.09432
- 108 4PY 0.03015 -0.02193 0.03802 -0.07958 -0.04692
- 109 4PZ -0.03576 -0.03304 0.06450 -0.05451 0.01972
- 110 5S -0.03483 -0.00803 -0.04706 0.02359 -0.00084
- 111 5PX 0.00063 -0.01399 -0.00337 -0.00047 -0.01413
- 112 5PY 0.00435 -0.00230 -0.00311 -0.00716 -0.00748
- 113 5PZ 0.01156 -0.00449 0.02029 -0.01132 0.00511
- 114 6D 0 -0.00011 -0.00538 0.02162 -0.02516 0.00841
- 115 6D+1 0.00443 0.00035 0.00164 -0.00564 -0.00626
- 116 6D-1 -0.00673 -0.00297 -0.00008 0.00097 -0.00728
- 117 6D+2 -0.00325 -0.00812 -0.00121 -0.00787 -0.02830
- 118 6D-2 -0.00395 0.00181 0.00226 0.00168 0.01645
- 119 6 H 1S -0.01646 -0.02591 -0.05668 0.02239 -0.09473
- 120 2S -0.02180 -0.03678 -0.08004 0.03334 -0.15275
- 121 3S 0.00152 0.00332 -0.03769 0.01061 -0.09129
- 122 4PX 0.00029 0.00111 0.00452 -0.00206 0.00552
- 123 4PY 0.00160 -0.00173 0.00438 -0.00532 -0.00193
- 124 4PZ -0.00203 -0.00373 0.00141 -0.00348 -0.00116
- 125 7 H 1S -0.01603 -0.02539 0.08152 -0.07830 0.02061
- 126 2S -0.02141 -0.04029 0.13190 -0.12558 0.03624
- 127 3S -0.00245 -0.00465 0.06373 -0.08552 0.02215
- 128 4PX -0.00167 -0.00291 -0.00107 -0.00126 -0.00506
- 129 4PY 0.00209 -0.00080 -0.00085 -0.00135 -0.00338
- 130 4PZ -0.00023 0.00204 -0.00666 0.00676 -0.00152
- 131 8 H 1S 0.03254 -0.03951 0.01709 -0.00170 0.00202
- 132 2S 0.02420 -0.03648 0.01515 -0.01762 -0.00277
- 133 3S 0.05904 -0.04276 0.01331 0.01466 -0.00897
- 134 4PX -0.00997 0.01823 0.00681 -0.00093 0.00141
- 135 4PY 0.00614 -0.00280 0.00120 0.00524 -0.00305
- 136 4PZ 0.00723 0.01006 0.01818 0.01047 -0.01170
- 137 9 H 1S -0.00511 0.04317 -0.03570 0.07225 0.07373
- 138 2S -0.00854 0.06300 -0.05282 0.10921 0.11693
- 139 3S 0.01873 0.03503 -0.02769 0.05515 0.07281
- 140 4PX -0.00180 0.00063 -0.00560 0.00532 -0.00135
- 141 4PY 0.00107 0.00316 -0.00029 0.00252 0.00504
- 142 4PZ -0.00207 -0.00018 0.00390 -0.00187 0.00311
- 143 10 H 1S 0.06066 -0.02128 -0.00795 -0.00452 0.00647
- 144 2S 0.06523 -0.03350 -0.01249 0.00514 -0.00273
- 145 3S 0.08868 -0.05574 -0.04279 -0.01968 0.00422
- 146 4PX 0.00593 0.00984 -0.01062 -0.01092 -0.00370
- 147 4PY -0.01737 0.00047 -0.00111 -0.00871 -0.00205
- 148 4PZ 0.01177 0.01436 -0.00873 -0.00710 -0.00158
- 25 26 27 28 29
- O V V V V
- EIGENVALUES -- -0.20888 0.00663 0.01259 0.02000 0.03831
- 1 1 Si 1S 0.01437 -0.00045 -0.00075 -0.00385 0.00442
- 2 2S 0.03952 -0.00111 -0.00208 -0.01051 0.01193
- 3 3S -0.09119 0.00138 0.00506 0.02346 -0.02544
- 4 4S -0.15723 0.01077 0.00766 0.04804 -0.06035
- 5 5S 0.21244 -0.09376 -0.01139 -0.13366 0.22316
- 6 6S 1.07823 0.70151 0.07704 0.19580 -0.91125
- 7 7PX 0.02880 -0.00757 -0.02299 0.00139 0.00663
- 8 7PY 0.05466 -0.02144 0.01243 -0.00470 0.01878
- 9 7PZ 0.02440 0.00020 -0.00006 -0.00926 -0.00776
- 10 8PX 0.05100 -0.01315 -0.03732 0.00050 0.01246
- 11 8PY 0.09650 -0.03513 0.02080 -0.00962 0.03421
- 12 8PZ 0.04351 0.00038 -0.00022 -0.01498 -0.01110
- 13 9PX -0.07101 0.01851 0.02480 0.01566 -0.02381
- 14 9PY -0.13029 0.02900 -0.01799 0.02536 -0.05761
- 15 9PZ -0.06232 0.00030 0.00095 0.00895 -0.00650
- 16 10PX -0.13313 0.04037 0.29447 -0.08817 -0.02019
- 17 10PY -0.28208 0.23829 -0.14505 -0.02469 -0.09485
- 18 10PZ -0.10876 -0.01271 0.00398 0.13125 0.15720
- 19 11PX -0.01076 0.43974 -0.00962 0.31540 -0.21480
- 20 11PY -0.14937 0.35793 -0.07834 0.48548 -0.92341
- 21 11PZ -0.01653 0.17012 0.24066 0.04331 -0.51465
- 22 12S 0.25306 2.09398 0.68177 1.06319 -0.90365
- 23 12PX -0.00134 -0.01631 1.08374 -0.57242 0.41716
- 24 12PY -0.02046 0.63498 -0.32081 -0.71181 0.67596
- 25 12PZ 0.01174 0.22756 0.03602 0.85428 1.20886
- 26 13D 0 -0.03815 0.01325 -0.00844 -0.01269 -0.02571
- 27 13D+1 0.03683 0.00710 0.00395 -0.00615 -0.00724
- 28 13D-1 0.04697 -0.00690 -0.00834 -0.02784 -0.01143
- 29 13D+2 -0.03757 0.01141 -0.03440 0.00364 -0.01074
- 30 13D-2 0.05370 -0.00408 -0.03543 0.01117 -0.00201
- 31 2 O 1S 0.01008 0.01070 -0.00637 0.00225 0.01481
- 32 2S 0.01668 0.01808 -0.01056 0.00380 0.02459
- 33 2PX 0.03422 -0.00610 -0.02555 0.02776 -0.00077
- 34 2PY 0.07993 -0.03174 -0.00637 -0.01148 0.02194
- 35 2PZ 0.08419 -0.01626 0.01836 0.00038 0.01285
- 36 3S -0.05251 -0.06466 0.03384 -0.01332 -0.07905
- 37 3PX 0.05020 -0.00903 -0.03854 0.04605 -0.00311
- 38 3PY 0.11873 -0.05328 -0.01256 -0.01737 0.03004
- 39 3PZ 0.12650 -0.01973 0.02775 -0.00330 0.01685
- 40 4S -0.11231 -0.07373 0.06448 -0.04294 -0.22474
- 41 4PX 0.05243 -0.01938 -0.04852 0.02823 -0.00336
- 42 4PY 0.13572 -0.02102 0.00568 -0.01334 0.06667
- 43 4PZ 0.14256 -0.04167 0.02248 0.03388 0.05908
- 44 5S -0.25164 -0.64960 -0.27434 -0.35917 0.27646
- 45 5PX 0.02808 -0.08182 -0.12092 0.04224 -0.00476
- 46 5PY 0.08329 -0.22049 0.05058 -0.06635 0.07425
- 47 5PZ 0.10732 0.20355 0.13044 -0.02656 -0.48001
- 48 6D 0 -0.00057 -0.00316 0.00107 -0.00264 -0.00099
- 49 6D+1 0.00258 -0.00205 -0.00446 -0.00114 0.00118
- 50 6D-1 -0.00019 -0.00186 0.00387 0.00332 0.00242
- 51 6D+2 0.00288 -0.00163 -0.00134 0.00233 -0.00034
- 52 6D-2 0.00171 -0.00068 0.00320 0.00052 0.00002
- 53 3 O 1S 0.01821 0.01265 0.02158 -0.01265 -0.00224
- 54 2S 0.03006 0.02134 0.03599 -0.02090 -0.00379
- 55 2PX 0.07416 -0.00867 -0.02508 -0.00892 -0.00351
- 56 2PY 0.01873 -0.05479 -0.01106 0.02666 -0.00001
- 57 2PZ 0.01965 -0.00184 -0.00739 -0.02146 -0.03741
- 58 3S -0.09357 -0.07679 -0.11941 0.06459 0.01416
- 59 3PX 0.10973 -0.00803 -0.03889 -0.01510 -0.00419
- 60 3PY 0.02408 -0.08200 -0.01347 0.04101 -0.00474
- 61 3PZ 0.02931 -0.00524 -0.01049 -0.03229 -0.06047
- 62 4S -0.18570 -0.09479 -0.24211 0.18850 0.02307
- 63 4PX 0.13117 -0.01693 -0.00345 -0.03239 -0.02895
- 64 4PY 0.01502 -0.10654 -0.06689 0.06330 0.01585
- 65 4PZ 0.02630 0.00072 -0.02806 -0.02884 -0.04181
- 66 5S -0.26538 -0.94258 -0.61163 -0.00430 0.36642
- 67 5PX 0.10346 0.16513 -0.09073 0.10143 -0.10168
- 68 5PY 0.05692 -0.18401 0.02306 0.02545 0.03398
- 69 5PZ -0.00747 -0.10888 -0.00708 -0.12760 -0.01694
- 70 6D 0 -0.00130 0.00202 -0.00046 -0.00003 -0.00098
- 71 6D+1 0.00073 0.00089 -0.00029 -0.00020 -0.00073
- 72 6D-1 -0.00041 0.00061 -0.00252 -0.00005 -0.00333
- 73 6D+2 -0.00243 0.00125 -0.00192 -0.00077 0.00024
- 74 6D-2 0.00751 -0.00105 0.00292 -0.00334 0.00265
- 75 4 O 1S 0.01126 0.02437 -0.01338 -0.00468 -0.00561
- 76 2S 0.01865 0.04081 -0.02211 -0.00779 -0.00949
- 77 2PX 0.03600 0.01038 -0.04422 0.02321 -0.01001
- 78 2PY 0.09124 -0.03325 -0.02728 -0.00428 0.00008
- 79 2PZ 0.00205 -0.03448 0.02682 -0.01325 -0.03115
- 80 3S -0.05884 -0.13926 0.06923 0.02500 0.03516
- 81 3PX 0.05224 0.01218 -0.06910 0.03580 -0.01907
- 82 3PY 0.13668 -0.04839 -0.04074 -0.00493 0.00089
- 83 3PZ 0.00053 -0.05157 0.03823 -0.02147 -0.05162
- 84 4S -0.11347 -0.23924 0.20633 0.05719 0.02940
- 85 4PX 0.05944 0.02734 -0.06702 0.03914 0.00322
- 86 4PY 0.15132 -0.02577 -0.07140 -0.01961 -0.01503
- 87 4PZ -0.00158 -0.09680 0.08335 -0.00999 -0.02991
- 88 5S -0.12799 -1.12520 0.28363 -0.41392 0.91375
- 89 5PX 0.00247 -0.07368 -0.09846 0.02351 0.09366
- 90 5PY 0.10494 -0.04233 -0.03283 0.05123 -0.15834
- 91 5PZ 0.01454 -0.15220 -0.02333 -0.21184 0.04099
- 92 6D 0 0.00023 -0.00106 0.00101 -0.00058 -0.00185
- 93 6D+1 0.00080 -0.00067 -0.00230 0.00129 0.00018
- 94 6D-1 0.00560 0.00181 -0.00110 -0.00052 -0.00104
- 95 6D+2 -0.00138 0.00263 0.00175 0.00059 -0.00175
- 96 6D-2 0.00008 0.00006 0.00033 -0.00022 0.00150
- 97 5 C 1S 0.00288 0.00208 0.02654 0.02805 0.00053
- 98 2S 0.00470 0.00336 0.04426 0.04681 0.00110
- 99 2PX -0.00765 -0.02192 -0.01542 0.00766 -0.00864
- 100 2PY 0.00174 0.00636 0.00106 0.03076 0.00121
- 101 2PZ -0.00998 -0.02200 0.00656 -0.02347 -0.02868
- 102 3S -0.01561 -0.00975 -0.15156 -0.15469 -0.01077
- 103 3PX -0.00997 -0.03445 -0.02796 0.02116 -0.01100
- 104 3PY 0.00770 0.00239 -0.00278 0.04112 -0.00821
- 105 3PZ -0.01442 -0.03721 0.01380 -0.03885 -0.04501
- 106 4S 0.00124 -0.04852 -0.21595 -0.32793 0.02774
- 107 4PX -0.03077 -0.05536 -0.03609 0.00309 -0.06152
- 108 4PY 0.01925 0.07527 0.01767 0.12398 0.08704
- 109 4PZ -0.01480 -0.07683 -0.07090 -0.08591 -0.09991
- 110 5S -0.06333 -0.47503 0.03860 0.07536 -0.03970
- 111 5PX -0.00635 0.05799 0.08889 0.11225 -0.17607
- 112 5PY -0.00009 -0.05438 -0.19173 -0.20805 0.30472
- 113 5PZ 0.00837 0.28673 0.37185 0.58042 0.01775
- 114 6D 0 -0.00776 0.00098 0.00027 0.00041 -0.00022
- 115 6D+1 -0.00485 0.00016 0.00242 0.00140 -0.00404
- 116 6D-1 0.00205 -0.00014 0.00014 -0.00583 0.00830
- 117 6D+2 -0.01076 0.00768 0.00167 -0.00026 -0.00069
- 118 6D-2 0.00047 0.00245 -0.00538 0.00199 0.00846
- 119 6 H 1S -0.00854 0.00096 -0.00420 -0.00090 -0.00059
- 120 2S -0.00530 -0.00075 0.01881 0.02818 0.00498
- 121 3S 0.01053 0.09889 -0.00853 -0.05482 0.02206
- 122 4PX -0.00053 0.00452 0.01132 0.00819 0.00017
- 123 4PY -0.00008 0.00215 -0.00223 -0.00088 0.00370
- 124 4PZ -0.00256 -0.00322 -0.00223 0.00101 -0.00313
- 125 7 H 1S -0.01671 -0.00254 0.00280 -0.00703 -0.00457
- 126 2S -0.03395 0.01437 0.05861 0.06052 0.00089
- 127 3S -0.03611 -0.03399 -0.04896 -0.15165 0.08443
- 128 4PX -0.00091 -0.00278 -0.00026 -0.00038 -0.00326
- 129 4PY 0.00198 0.00111 -0.00038 0.00243 0.00720
- 130 4PZ 0.00192 0.00166 0.00705 0.00843 0.00254
- 131 8 H 1S 0.03606 -0.00480 0.03203 -0.01575 0.00853
- 132 2S 0.07796 0.04112 0.10893 -0.05602 0.01055
- 133 3S 0.04232 0.25640 0.34797 -0.28681 0.03291
- 134 4PX 0.00456 0.00454 0.00302 -0.00611 0.00068
- 135 4PY -0.00268 0.01681 0.01160 -0.00855 -0.00403
- 136 4PZ 0.00568 -0.00422 -0.00300 0.00104 -0.00071
- 137 9 H 1S 0.01599 -0.00171 -0.00623 -0.00713 0.00964
- 138 2S 0.03897 0.00359 -0.00154 0.05259 0.01376
- 139 3S 0.06003 0.02456 -0.02848 -0.00525 0.11456
- 140 4PX -0.00044 -0.00209 -0.00129 -0.00639 -0.00279
- 141 4PY 0.00032 0.00163 -0.00887 -0.01084 0.00122
- 142 4PZ -0.00431 0.00121 0.00070 -0.00182 -0.00363
- 143 10 H 1S 0.01082 0.02282 -0.00428 -0.00867 -0.01219
- 144 2S 0.02953 0.09517 -0.04967 -0.00781 -0.01798
- 145 3S -0.00047 0.53481 -0.20206 0.18668 -0.14743
- 146 4PX 0.00500 -0.01416 0.00519 -0.00413 0.00005
- 147 4PY 0.00960 0.00338 -0.00519 -0.00003 0.00140
- 148 4PZ 0.00055 0.01460 -0.00763 0.00324 -0.00146
- 30
- V
- EIGENVALUES -- 0.04991
- 1 1 Si 1S 0.00259
- 2 2S 0.00702
- 3 3S -0.01516
- 4 4S -0.03522
- 5 5S 0.14096
- 6 6S -0.63673
- 7 7PX 0.01766
- 8 7PY 0.00288
- 9 7PZ 0.02984
- 10 8PX 0.03054
- 11 8PY 0.00672
- 12 8PZ 0.05101
- 13 9PX -0.03906
- 14 9PY -0.02497
- 15 9PZ -0.05918
- 16 10PX -0.14781
- 17 10PY 0.06005
- 18 10PZ -0.28139
- 19 11PX -0.35529
- 20 11PY -0.51418
- 21 11PZ -0.83008
- 22 12S -0.91067
- 23 12PX -0.11292
- 24 12PY 0.76300
- 25 12PZ -0.09211
- 26 13D 0 0.03813
- 27 13D+1 0.02283
- 28 13D-1 0.01523
- 29 13D+2 0.01829
- 30 13D-2 0.01966
- 31 2 O 1S -0.02117
- 32 2S -0.03529
- 33 2PX 0.02730
- 34 2PY -0.03650
- 35 2PZ 0.01346
- 36 3S 0.11782
- 37 3PX 0.03460
- 38 3PY -0.05245
- 39 3PZ 0.01919
- 40 4S 0.26786
- 41 4PX 0.10077
- 42 4PY -0.11124
- 43 4PZ 0.00965
- 44 5S 1.69686
- 45 5PX 0.10094
- 46 5PY -0.11119
- 47 5PZ -0.21046
- 48 6D 0 -0.00141
- 49 6D+1 -0.00021
- 50 6D-1 0.00176
- 51 6D+2 -0.00087
- 52 6D-2 -0.00040
- 53 3 O 1S -0.00728
- 54 2S -0.01230
- 55 2PX 0.03445
- 56 2PY 0.00547
- 57 2PZ 0.02867
- 58 3S 0.04435
- 59 3PX 0.05047
- 60 3PY 0.00422
- 61 3PZ 0.04384
- 62 4S 0.04636
- 63 4PX 0.05596
- 64 4PY 0.03704
- 65 4PZ 0.04998
- 66 5S 0.75932
- 67 5PX 0.00642
- 68 5PY 0.11943
- 69 5PZ 0.21127
- 70 6D 0 -0.00145
- 71 6D+1 0.00289
- 72 6D-1 0.00224
- 73 6D+2 0.00376
- 74 6D-2 0.00060
- 75 4 O 1S 0.00985
- 76 2S 0.01627
- 77 2PX 0.02066
- 78 2PY 0.02231
- 79 2PZ 0.02176
- 80 3S -0.05033
- 81 3PX 0.03079
- 82 3PY 0.03125
- 83 3PZ 0.03207
- 84 4S -0.14991
- 85 4PX 0.04147
- 86 4PY 0.05681
- 87 4PZ 0.02080
- 88 5S 0.21474
- 89 5PX 0.03792
- 90 5PY 0.00347
- 91 5PZ 0.21745
- 92 6D 0 -0.00071
- 93 6D+1 -0.00171
- 94 6D-1 0.00417
- 95 6D+2 -0.00355
- 96 6D-2 -0.00185
- 97 5 C 1S 0.01338
- 98 2S 0.02208
- 99 2PX -0.00090
- 100 2PY -0.04035
- 101 2PZ 0.00277
- 102 3S -0.05671
- 103 3PX -0.00878
- 104 3PY -0.06083
- 105 3PZ -0.00195
- 106 4S -0.30954
- 107 4PX 0.07800
- 108 4PY -0.23787
- 109 4PZ 0.19729
- 110 5S 0.48829
- 111 5PX 0.61430
- 112 5PY -0.47350
- 113 5PZ 0.69209
- 114 6D 0 -0.00348
- 115 6D+1 0.01511
- 116 6D-1 -0.02063
- 117 6D+2 -0.00851
- 118 6D-2 -0.01075
- 119 6 H 1S -0.01176
- 120 2S 0.03557
- 121 3S -0.24318
- 122 4PX 0.00177
- 123 4PY -0.00641
- 124 4PZ 0.00948
- 125 7 H 1S -0.02140
- 126 2S -0.00183
- 127 3S -0.32565
- 128 4PX 0.00674
- 129 4PY -0.00888
- 130 4PZ 0.00596
- 131 8 H 1S -0.01562
- 132 2S -0.03556
- 133 3S -0.38207
- 134 4PX 0.00263
- 135 4PY -0.00576
- 136 4PZ 0.00490
- 137 9 H 1S 0.00356
- 138 2S 0.01205
- 139 3S -0.14183
- 140 4PX 0.00869
- 141 4PY -0.00228
- 142 4PZ 0.01095
- 143 10 H 1S 0.02111
- 144 2S 0.05615
- 145 3S -0.02634
- 146 4PX 0.00297
- 147 4PY 0.00757
- 148 4PZ 0.00017
- Beta Molecular Orbital Coefficients.
- 20 21 22 23 24
- O O O O O
- EIGENVALUES -- -0.38125 -0.35766 -0.34981 -0.32626 -0.30529
- 1 1 Si 1S 0.00682 -0.00406 0.00493 -0.00456 -0.00043
- 2 2S 0.01876 -0.01121 0.01358 -0.01255 -0.00118
- 3 3S -0.04312 0.02598 -0.03138 0.02890 0.00277
- 4 4S -0.07193 0.04201 -0.05174 0.04858 0.00417
- 5 5S 0.13995 -0.08512 0.10332 -0.10313 -0.00323
- 6 6S 0.02365 0.00124 0.05490 0.00779 -0.03196
- 7 7PX 0.01348 -0.00176 0.00056 -0.00482 -0.00653
- 8 7PY -0.01934 -0.01653 0.01514 -0.01185 -0.00812
- 9 7PZ 0.01088 -0.01951 -0.01537 0.01983 0.00003
- 10 8PX 0.02379 -0.00226 0.00068 -0.00892 -0.01134
- 11 8PY -0.03511 -0.02953 0.02672 -0.02055 -0.01447
- 12 8PZ 0.02012 -0.03421 -0.02772 0.03622 -0.00034
- 13 9PX -0.02884 -0.00465 0.00063 0.01560 0.01272
- 14 9PY 0.05039 0.04071 -0.03296 0.02323 0.02013
- 15 9PZ -0.03423 0.03983 0.03886 -0.05555 0.00350
- 16 10PX -0.06056 0.04004 -0.00671 -0.00379 0.03732
- 17 10PY 0.05286 0.04840 -0.06539 0.06272 0.02514
- 18 10PZ -0.00138 0.09721 0.06004 -0.04723 -0.01349
- 19 11PX -0.02813 0.04986 -0.07509 -0.05533 0.02079
- 20 11PY -0.01724 0.00971 0.02332 0.08180 0.00891
- 21 11PZ 0.03119 -0.01403 0.03374 0.01053 -0.05222
- 22 12S -0.00619 0.02496 0.02365 0.01308 -0.00940
- 23 12PX 0.00176 0.00936 0.01372 0.00586 0.00106
- 24 12PY -0.00254 -0.00815 -0.00614 -0.00781 0.00149
- 25 12PZ 0.00337 0.01838 0.00161 -0.00438 -0.00363
- 26 13D 0 -0.05337 -0.04243 0.00790 -0.04060 0.02457
- 27 13D+1 -0.00268 0.04655 0.04616 0.00362 0.04642
- 28 13D-1 0.00571 0.01386 -0.02910 0.01878 0.02624
- 29 13D+2 -0.00153 -0.02882 0.04367 0.04175 -0.00463
- 30 13D-2 -0.03020 -0.01736 0.00268 -0.00118 -0.01120
- 31 2 O 1S 0.01397 0.00386 0.01271 -0.01790 -0.00036
- 32 2S 0.02286 0.00616 0.02091 -0.02941 -0.00063
- 33 2PX 0.03017 0.03987 0.04432 -0.05721 0.21078
- 34 2PY -0.05134 0.01521 -0.07572 0.14011 0.11051
- 35 2PZ 0.05408 0.01495 -0.06913 0.11209 -0.03043
- 36 3S -0.06890 -0.01602 -0.06660 0.09196 0.00271
- 37 3PX 0.04334 0.05954 0.06505 -0.08361 0.31181
- 38 3PY -0.07447 0.02360 -0.11156 0.20646 0.16324
- 39 3PZ 0.08063 0.01934 -0.10561 0.16727 -0.04460
- 40 4S -0.10918 -0.05644 -0.07238 0.11298 0.01101
- 41 4PX 0.04125 0.05156 0.06640 -0.08638 0.32188
- 42 4PY -0.06685 0.02411 -0.11352 0.21219 0.16983
- 43 4PZ 0.06655 0.02966 -0.07955 0.14347 -0.04342
- 44 5S -0.05803 -0.01936 -0.03359 -0.01344 0.03899
- 45 5PX -0.01694 0.00625 0.04939 0.00101 0.07448
- 46 5PY 0.03754 0.03452 -0.05762 0.02039 0.04259
- 47 5PZ -0.02351 -0.02746 0.03037 0.06434 -0.01031
- 48 6D 0 -0.00266 0.00013 0.00453 -0.00373 0.00013
- 49 6D+1 0.00236 -0.00242 -0.00258 0.00153 -0.00859
- 50 6D-1 -0.00304 -0.00297 0.00485 -0.00690 -0.00428
- 51 6D+2 -0.00149 -0.00030 -0.00024 0.00320 0.00482
- 52 6D-2 -0.00396 -0.00029 -0.00156 0.00464 -0.00291
- 53 3 O 1S 0.00842 -0.01336 0.00751 -0.00033 0.00012
- 54 2S 0.01387 -0.02196 0.01229 -0.00060 0.00016
- 55 2PX -0.03224 0.15375 0.04320 -0.01537 -0.00685
- 56 2PY 0.05656 -0.07897 0.06106 0.04012 -0.02228
- 57 2PZ 0.01677 0.14857 0.13719 0.11871 -0.08919
- 58 3S -0.04468 0.06877 -0.03748 0.00291 -0.00079
- 59 3PX -0.04702 0.22729 0.06466 -0.02295 -0.01123
- 60 3PY 0.08420 -0.11568 0.08912 0.06088 -0.03271
- 61 3PZ 0.02437 0.22169 0.20379 0.17518 -0.13075
- 62 4S -0.03233 0.07901 -0.05165 0.00737 -0.00700
- 63 4PX -0.04789 0.20757 0.06250 -0.01084 -0.01314
- 64 4PY 0.08371 -0.11470 0.09169 0.06136 -0.02973
- 65 4PZ 0.02241 0.21200 0.19477 0.16900 -0.13439
- 66 5S -0.00227 -0.01787 0.06409 0.03848 -0.00229
- 67 5PX -0.01697 0.05471 -0.01639 -0.02354 0.00495
- 68 5PY -0.01327 0.00052 0.00662 -0.00868 -0.00163
- 69 5PZ 0.01588 0.02974 0.05474 0.04697 -0.01353
- 70 6D 0 -0.00289 0.00806 0.00165 0.00012 -0.00029
- 71 6D+1 -0.00116 -0.00460 -0.00513 -0.00275 0.00182
- 72 6D-1 0.00131 0.00673 0.00563 0.00590 -0.00368
- 73 6D+2 -0.00188 -0.00114 -0.00487 -0.00199 0.00194
- 74 6D-2 -0.00295 0.00706 0.00165 -0.00227 0.00036
- 75 4 O 1S 0.03065 -0.00628 -0.00241 -0.00052 0.00181
- 76 2S 0.05030 -0.01032 -0.00389 -0.00087 0.00301
- 77 2PX -0.03497 0.11919 -0.12629 -0.08793 -0.04988
- 78 2PY -0.13727 0.01205 -0.06236 -0.06054 -0.03928
- 79 2PZ 0.20452 0.06888 -0.09563 -0.06522 -0.01101
- 80 3S -0.15689 0.03152 0.01070 0.00364 -0.01025
- 81 3PX -0.05056 0.17603 -0.18781 -0.12887 -0.07372
- 82 3PY -0.20444 0.01753 -0.09195 -0.09085 -0.05835
- 83 3PZ 0.30159 0.10465 -0.14088 -0.09684 -0.01634
- 84 4S -0.18629 0.06414 0.02649 -0.01317 -0.00558
- 85 4PX -0.06022 0.16280 -0.17757 -0.13159 -0.07699
- 86 4PY -0.16944 0.02536 -0.09862 -0.08258 -0.05772
- 87 4PZ 0.27670 0.09815 -0.13545 -0.10278 -0.01279
- 88 5S -0.08188 0.02286 -0.00124 -0.05971 -0.00214
- 89 5PX 0.02316 -0.01245 -0.04572 -0.04472 -0.02326
- 90 5PY -0.04544 0.02480 -0.00890 0.00237 -0.01385
- 91 5PZ 0.00395 0.03235 -0.01349 -0.00553 0.00524
- 92 6D 0 0.00845 0.00521 -0.00728 -0.00502 -0.00104
- 93 6D+1 -0.00491 0.00725 -0.00536 -0.00318 -0.00202
- 94 6D-1 -0.01078 -0.00250 -0.00067 -0.00083 -0.00079
- 95 6D+2 -0.00319 0.00039 -0.00195 -0.00114 -0.00039
- 96 6D-2 0.00106 -0.00228 0.00424 0.00311 0.00081
- 97 5 C 1S -0.00439 0.00028 -0.00027 0.00415 -0.00071
- 98 2S -0.00721 0.00048 -0.00029 0.00660 -0.00117
- 99 2PX -0.01722 -0.04593 -0.03582 0.02466 -0.07898
- 100 2PY 0.03391 -0.01308 0.04899 -0.07532 -0.04504
- 101 2PZ -0.04156 -0.00107 0.05921 -0.05310 0.00863
- 102 3S 0.02132 -0.00274 0.00183 -0.02068 0.00404
- 103 3PX -0.02685 -0.06779 -0.05058 0.03199 -0.11054
- 104 3PY 0.05155 -0.01730 0.06802 -0.10458 -0.06412
- 105 3PZ -0.06350 -0.00283 0.08663 -0.07577 0.01149
- 106 4S 0.03520 0.01304 -0.05482 0.01502 -0.00138
- 107 4PX -0.02103 -0.05920 -0.02472 0.02075 -0.09132
- 108 4PY 0.03781 -0.00883 0.03285 -0.06898 -0.05686
- 109 4PZ -0.04669 -0.00850 0.05731 -0.05871 0.00997
- 110 5S -0.02179 -0.02287 -0.03948 0.02144 -0.00268
- 111 5PX -0.00128 -0.01386 -0.00170 0.00025 -0.01371
- 112 5PY 0.00601 -0.00192 -0.00377 -0.00508 -0.00901
- 113 5PZ 0.00644 0.00286 0.01862 -0.01161 0.00418
- 114 6D 0 -0.00108 0.00078 0.02049 -0.02846 0.00326
- 115 6D+1 0.00464 0.00037 0.00133 -0.00492 -0.00728
- 116 6D-1 -0.00719 -0.00266 0.00019 0.00130 -0.00759
- 117 6D+2 -0.00130 -0.00837 0.00008 -0.00484 -0.02982
- 118 6D-2 -0.00537 0.00241 0.00248 -0.00177 0.01601
- 119 6 H 1S -0.00483 -0.03942 -0.04742 0.03790 -0.08778
- 120 2S -0.00733 -0.05479 -0.06885 0.05916 -0.14160
- 121 3S 0.01185 -0.00491 -0.03745 0.03002 -0.08588
- 122 4PX -0.00042 0.00214 0.00402 -0.00325 0.00467
- 123 4PY 0.00176 -0.00040 0.00406 -0.00506 -0.00265
- 124 4PZ -0.00195 -0.00299 0.00167 -0.00352 -0.00174
- 125 7 H 1S -0.02103 -0.00008 0.07429 -0.08502 0.00565
- 126 2S -0.02919 -0.00076 0.12254 -0.13934 0.01090
- 127 3S -0.00185 0.01209 0.05830 -0.09578 0.00413
- 128 4PX -0.00108 -0.00283 -0.00075 -0.00042 -0.00499
- 129 4PY 0.00254 -0.00093 -0.00070 -0.00068 -0.00335
- 130 4PZ 0.00005 0.00003 -0.00606 0.00710 -0.00038
- 131 8 H 1S 0.01925 -0.02906 0.02319 -0.00351 0.00071
- 132 2S 0.00895 -0.02309 0.01688 -0.01782 -0.00531
- 133 3S 0.04102 -0.03704 0.02303 0.01090 -0.01242
- 134 4PX -0.00294 0.01815 0.00394 -0.00003 0.00152
- 135 4PY 0.00288 -0.00277 0.00152 0.00530 -0.00244
- 136 4PZ 0.00325 0.01427 0.01490 0.01208 -0.01024
- 137 9 H 1S -0.01211 0.02987 -0.03547 0.06175 0.08340
- 138 2S -0.01931 0.04434 -0.05282 0.09403 0.13264
- 139 3S 0.01157 0.02804 -0.03113 0.05116 0.08510
- 140 4PX -0.00153 -0.00083 -0.00514 0.00585 -0.00020
- 141 4PY 0.00040 0.00279 -0.00050 0.00169 0.00523
- 142 4PZ -0.00239 0.00081 0.00350 -0.00250 0.00269
- 143 10 H 1S 0.05482 -0.02409 -0.00257 -0.00570 0.00587
- 144 2S 0.05362 -0.03641 -0.00695 0.00499 -0.00058
- 145 3S 0.08456 -0.07040 -0.02603 -0.02269 0.00039
- 146 4PX 0.00405 0.00890 -0.01469 -0.00839 -0.00442
- 147 4PY -0.02165 0.00413 -0.00473 -0.00798 -0.00317
- 148 4PZ 0.01473 0.01123 -0.01088 -0.00476 -0.00187
- 25 26 27 28 29
- V V V V V
- EIGENVALUES -- -0.10215 0.01614 0.02056 0.03033 0.05332
- 1 1 Si 1S 0.01426 -0.00162 -0.00184 0.00225 -0.00061
- 2 2S 0.03957 -0.00446 -0.00511 0.00620 -0.00156
- 3 3S -0.09419 0.01007 0.01210 -0.01424 0.00261
- 4 4S -0.14507 0.01985 0.01986 -0.02631 0.01115
- 5 5S 0.15901 -0.08540 -0.02959 0.05398 -0.05398
- 6 6S 1.06029 0.46891 -0.08134 0.21808 0.33036
- 7 7PX 0.02578 -0.01158 -0.01588 -0.01251 0.00801
- 8 7PY 0.04889 -0.02401 0.01110 0.00569 -0.00811
- 9 7PZ 0.02141 -0.00213 -0.00094 0.00496 0.02261
- 10 8PX 0.04487 -0.01989 -0.02590 -0.01947 0.01304
- 11 8PY 0.08455 -0.03964 0.01810 0.01001 -0.01368
- 12 8PZ 0.03716 -0.00351 -0.00140 0.00751 0.03755
- 13 9PX -0.06279 0.02618 0.02086 0.00749 -0.01162
- 14 9PY -0.11265 0.03879 -0.01342 -0.01473 0.01459
- 15 9PZ -0.05045 0.00460 -0.00035 -0.00094 -0.03680
- 16 10PX -0.08466 0.06365 0.17045 0.17196 -0.08176
- 17 10PY -0.19640 0.20373 -0.12955 -0.03141 0.08644
- 18 10PZ -0.08004 -0.00082 0.02585 -0.07173 -0.22169
- 19 11PX -0.09254 0.41474 0.07134 -0.06713 -0.17400
- 20 11PY -0.29347 0.42892 -0.09454 -0.16415 0.27631
- 21 11PZ -0.05343 0.18998 0.12375 0.15008 -0.18916
- 22 12S 0.32678 1.97047 0.38394 -0.16555 0.19503
- 23 12PX 0.01547 0.09109 0.61211 0.73659 -0.34141
- 24 12PY 0.07325 0.51379 -0.36488 0.19420 0.24364
- 25 12PZ 0.00573 0.26227 0.21589 -0.67459 -0.61838
- 26 13D 0 -0.02155 0.00884 -0.00941 0.00516 0.02991
- 27 13D+1 0.02169 0.00666 0.00720 0.00693 0.01112
- 28 13D-1 0.02280 -0.00742 -0.01588 0.01675 0.00464
- 29 13D+2 -0.01890 0.00455 -0.01872 -0.01211 0.01138
- 30 13D-2 0.02555 -0.00101 -0.02078 -0.01986 0.01206
- 31 2 O 1S 0.01389 0.00946 -0.00796 -0.00475 -0.02517
- 32 2S 0.02293 0.01598 -0.01322 -0.00789 -0.04187
- 33 2PX 0.02690 -0.00969 -0.00875 -0.03894 0.02491
- 34 2PY 0.06081 -0.03822 -0.01046 0.00847 -0.03929
- 35 2PZ 0.07016 -0.01895 0.01999 0.00508 0.00871
- 36 3S -0.07121 -0.05733 0.04277 0.02558 0.13732
- 37 3PX 0.03962 -0.01523 -0.01256 -0.05945 0.03523
- 38 3PY 0.09064 -0.06232 -0.01842 0.01114 -0.05448
- 39 3PZ 0.10546 -0.02419 0.02670 0.01151 0.01455
- 40 4S -0.15901 -0.06779 0.07502 0.07142 0.34323
- 41 4PX 0.03944 -0.02197 -0.01686 -0.06455 0.07833
- 42 4PY 0.10800 -0.03402 -0.00874 0.02040 -0.12632
- 43 4PZ 0.13979 -0.05052 0.04769 -0.02272 -0.01267
- 44 5S -0.27855 -0.59448 -0.14233 -0.00715 1.04151
- 45 5PX 0.04467 -0.10795 -0.06046 -0.06196 0.13234
- 46 5PY 0.07682 -0.19673 0.01815 0.04916 -0.13994
- 47 5PZ 0.10670 0.15229 0.02396 0.21345 0.30476
- 48 6D 0 -0.00053 -0.00309 0.00013 0.00341 0.00046
- 49 6D+1 0.00315 -0.00294 -0.00438 -0.00114 -0.00040
- 50 6D-1 0.00169 -0.00191 0.00507 -0.00217 -0.00055
- 51 6D+2 0.00233 -0.00204 -0.00016 -0.00269 0.00044
- 52 6D-2 0.00165 -0.00056 0.00316 0.00116 -0.00066
- 53 3 O 1S 0.02100 0.01249 0.01231 0.02216 -0.00336
- 54 2S 0.03461 0.02101 0.02049 0.03678 -0.00576
- 55 2PX 0.06037 -0.01471 -0.02482 -0.00895 0.02641
- 56 2PY 0.01291 -0.05782 0.00461 -0.03260 0.00138
- 57 2PZ 0.01308 -0.00607 -0.01317 0.01777 0.04602
- 58 3S -0.10581 -0.07466 -0.06721 -0.11765 0.02221
- 59 3PX 0.08991 -0.01776 -0.03792 -0.01164 0.03799
- 60 3PY 0.01453 -0.08610 0.00799 -0.04693 0.00096
- 61 3PZ 0.01907 -0.01130 -0.01887 0.02625 0.06995
- 62 4S -0.23971 -0.10911 -0.14104 -0.28956 0.00300
- 63 4PX 0.12022 -0.02722 -0.02834 0.00573 0.05716
- 64 4PY 0.00038 -0.11432 -0.02037 -0.10617 0.01480
- 65 4PZ 0.01449 -0.00660 -0.03039 0.02413 0.07609
- 66 5S -0.29844 -0.80309 -0.32175 -0.50387 0.31766
- 67 5PX 0.09532 0.11415 -0.03598 -0.04543 0.05081
- 68 5PY 0.03641 -0.15744 0.02988 -0.03984 0.01912
- 69 5PZ -0.00351 -0.09537 -0.02045 0.04078 0.10440
- 70 6D 0 -0.00141 0.00229 -0.00053 0.00024 -0.00052
- 71 6D+1 0.00162 0.00073 -0.00020 -0.00006 0.00218
- 72 6D-1 -0.00093 0.00055 -0.00228 -0.00065 0.00336
- 73 6D+2 -0.00177 0.00143 -0.00164 -0.00021 0.00233
- 74 6D-2 0.00737 -0.00200 0.00137 0.00336 -0.00123
- 75 4 O 1S 0.01479 0.02239 -0.01629 -0.00201 0.01319
- 76 2S 0.02444 0.03742 -0.02697 -0.00320 0.02195
- 77 2PX 0.02828 0.00488 -0.03340 -0.04328 0.02942
- 78 2PY 0.07503 -0.04275 -0.01823 -0.00835 0.00996
- 79 2PZ -0.00065 -0.03561 0.02657 0.02604 0.03136
- 80 3S -0.07561 -0.12651 0.08546 0.00770 -0.07203
- 81 3PX 0.04077 0.00363 -0.05003 -0.06353 0.04417
- 82 3PY 0.11275 -0.06187 -0.02825 -0.01318 0.01318
- 83 3PZ -0.00379 -0.05415 0.03876 0.03911 0.04711
- 84 4S -0.16776 -0.22885 0.22711 0.05722 -0.15350
- 85 4PX 0.04381 0.02431 -0.06016 -0.08691 0.05545
- 86 4PY 0.13988 -0.05618 -0.05084 -0.01429 0.03862
- 87 4PZ -0.01175 -0.09064 0.08021 0.05385 0.03332
- 88 5S -0.10725 -1.02423 0.34920 0.25004 -0.63052
- 89 5PX 0.02459 -0.07587 -0.02420 -0.05356 -0.03534
- 90 5PY 0.08756 -0.05204 -0.04233 -0.00705 0.09287
- 91 5PZ 0.02653 -0.17497 -0.01765 0.11220 0.02476
- 92 6D 0 -0.00039 -0.00108 0.00076 0.00110 0.00048
- 93 6D+1 0.00002 -0.00081 -0.00161 -0.00194 -0.00133
- 94 6D-1 0.00518 0.00113 -0.00111 -0.00025 0.00360
- 95 6D+2 -0.00212 0.00314 0.00103 0.00085 -0.00108
- 96 6D-2 0.00120 -0.00012 0.00001 0.00021 -0.00193
- 97 5 C 1S 0.00404 0.00495 0.03768 -0.01698 0.00659
- 98 2S 0.00664 0.00819 0.06273 -0.02837 0.01067
- 99 2PX -0.00606 -0.02591 -0.01175 -0.01615 0.01154
- 100 2PY 0.01480 0.00317 0.00923 -0.02516 -0.02325
- 101 2PZ -0.00621 -0.02435 -0.00234 0.03232 0.03354
- 102 3S -0.02130 -0.02739 -0.20672 0.09027 -0.01884
- 103 3PX -0.00743 -0.04025 -0.01796 -0.03370 0.01183
- 104 3PY 0.02508 -0.00280 0.00663 -0.03153 -0.01985
- 105 3PZ -0.00783 -0.04095 -0.00155 0.05519 0.04831
- 106 4S -0.03951 -0.05931 -0.41895 0.25078 -0.20819
- 107 4PX -0.01732 -0.07923 -0.02956 -0.03648 0.12736
- 108 4PY 0.04580 0.06643 0.03324 -0.11568 -0.25056
- 109 4PZ -0.02543 -0.08578 -0.06942 0.04897 0.25120
- 110 5S 0.05800 -0.40415 0.53670 -0.43732 -0.04801
- 111 5PX -0.02025 0.07210 0.19100 0.01560 0.53557
- 112 5PY 0.00461 -0.04551 -0.24999 0.08173 -0.90264
- 113 5PZ -0.04830 0.35396 0.50073 -0.43868 0.42874
- 114 6D 0 -0.00536 0.00151 -0.00078 0.00035 -0.00046
- 115 6D+1 -0.00528 0.00111 0.00423 -0.00079 0.01298
- 116 6D-1 0.00390 -0.00084 -0.00389 0.00638 -0.02222
- 117 6D+2 -0.00903 0.00881 -0.00027 0.00147 -0.00614
- 118 6D-2 0.00158 0.00171 -0.00462 -0.00432 -0.01696
- 119 6 H 1S -0.00807 0.00125 -0.00578 -0.00064 -0.00822
- 120 2S -0.00400 0.00774 0.03861 -0.02491 0.00749
- 121 3S -0.02606 0.11421 -0.08705 0.07725 -0.16230
- 122 4PX 0.00030 0.00591 0.01384 -0.00230 -0.00022
- 123 4PY 0.00093 0.00206 -0.00304 -0.00022 -0.00847
- 124 4PZ -0.00268 -0.00345 -0.00040 -0.00206 0.00924
- 125 7 H 1S -0.00846 -0.00312 -0.00224 0.01174 -0.01008
- 126 2S -0.01235 0.01902 0.08374 -0.03661 -0.02282
- 127 3S -0.02216 -0.04535 -0.14046 0.17716 -0.23405
- 128 4PX -0.00129 -0.00279 0.00053 0.00046 0.00708
- 129 4PY 0.00305 0.00102 0.00004 -0.00252 -0.01300
- 130 4PZ 0.00059 0.00328 0.00955 -0.00653 0.00096
- 131 8 H 1S 0.03567 -0.00597 0.02165 0.02878 -0.01431
- 132 2S 0.09144 0.03954 0.06875 0.10591 -0.02478
- 133 3S 0.11869 0.24161 0.18099 0.48157 -0.25049
- 134 4PX 0.00442 0.00391 0.00023 0.00648 0.00088
- 135 4PY -0.00116 0.01701 0.00436 0.01336 -0.00110
- 136 4PZ 0.00470 -0.00483 -0.00174 -0.00258 0.00311
- 137 9 H 1S 0.00753 -0.00259 -0.00668 0.00210 -0.00979
- 138 2S 0.02835 0.00304 0.01917 -0.05726 0.00815
- 139 3S 0.05817 -0.00772 -0.04319 -0.02350 -0.29621
- 140 4PX -0.00201 -0.00194 -0.00279 0.00512 0.00916
- 141 4PY -0.00107 0.00121 -0.01313 0.00651 -0.00228
- 142 4PZ -0.00466 0.00183 0.00101 0.00116 0.01097
- 143 10 H 1S 0.01251 0.02314 -0.00992 0.00288 0.02495
- 144 2S 0.03484 0.08733 -0.05295 -0.01476 0.06390
- 145 3S 0.03418 0.56024 -0.24103 -0.25346 0.22403
- 146 4PX 0.00329 -0.01473 0.00569 0.00559 -0.00079
- 147 4PY 0.00886 0.00264 -0.00492 -0.00310 0.00504
- 148 4PZ 0.00208 0.01328 -0.00777 -0.00610 0.00266
- 30
- V
- EIGENVALUES -- 0.06890
- 1 1 Si 1S 0.00398
- 2 2S 0.01087
- 3 3S -0.02432
- 4 4S -0.04962
- 5 5S 0.16260
- 6 6S -0.63534
- 7 7PX 0.01539
- 8 7PY 0.00965
- 9 7PZ 0.01758
- 10 8PX 0.02679
- 11 8PY 0.01752
- 12 8PZ 0.03011
- 13 9PX -0.03776
- 14 9PY -0.03157
- 15 9PZ -0.03822
- 16 10PX -0.09115
- 17 10PY -0.02609
- 18 10PZ -0.14509
- 19 11PX -0.08027
- 20 11PY -0.51542
- 21 11PZ -0.97393
- 22 12S -0.27079
- 23 12PX 0.04372
- 24 12PY -0.05251
- 25 12PZ 0.61557
- 26 13D 0 0.02143
- 27 13D+1 0.00778
- 28 13D-1 0.01260
- 29 13D+2 0.00606
- 30 13D-2 0.01808
- 31 2 O 1S -0.00369
- 32 2S -0.00619
- 33 2PX 0.00604
- 34 2PY -0.00660
- 35 2PZ 0.00527
- 36 3S 0.02187
- 37 3PX 0.00125
- 38 3PY -0.01279
- 39 3PZ 0.00691
- 40 4S 0.03247
- 41 4PX 0.05279
- 42 4PY -0.00682
- 43 4PZ 0.00920
- 44 5S 1.20053
- 45 5PX -0.11427
- 46 5PY -0.11174
- 47 5PZ -0.42830
- 48 6D 0 -0.00193
- 49 6D+1 0.00040
- 50 6D-1 0.00055
- 51 6D+2 -0.00345
- 52 6D-2 0.00039
- 53 3 O 1S -0.00548
- 54 2S -0.00904
- 55 2PX 0.02604
- 56 2PY 0.01423
- 57 2PZ -0.00222
- 58 3S 0.02802
- 59 3PX 0.03643
- 60 3PY 0.02181
- 61 3PZ -0.00293
- 62 4S 0.08470
- 63 4PX 0.05268
- 64 4PY 0.03491
- 65 4PZ -0.00845
- 66 5S 0.37942
- 67 5PX 0.06776
- 68 5PY 0.26907
- 69 5PZ 0.12598
- 70 6D 0 -0.00130
- 71 6D+1 0.00303
- 72 6D-1 0.00151
- 73 6D+2 0.00281
- 74 6D-2 0.00125
- 75 4 O 1S 0.00205
- 76 2S 0.00320
- 77 2PX 0.00302
- 78 2PY 0.03014
- 79 2PZ 0.00144
- 80 3S -0.00558
- 81 3PX 0.00615
- 82 3PY 0.04560
- 83 3PZ 0.00006
- 84 4S -0.07131
- 85 4PX -0.00099
- 86 4PY 0.05066
- 87 4PZ 0.00494
- 88 5S 0.64397
- 89 5PX -0.01093
- 90 5PY 0.04852
- 91 5PZ 0.24618
- 92 6D 0 -0.00111
- 93 6D+1 -0.00041
- 94 6D-1 0.00302
- 95 6D+2 -0.00323
- 96 6D-2 -0.00054
- 97 5 C 1S -0.00172
- 98 2S -0.00275
- 99 2PX -0.03665
- 100 2PY -0.06137
- 101 2PZ -0.02476
- 102 3S 0.00801
- 103 3PX -0.07082
- 104 3PY -0.11074
- 105 3PZ -0.04517
- 106 4S 0.02448
- 107 4PX -0.05837
- 108 4PY -0.15240
- 109 4PZ 0.02410
- 110 5S -0.62776
- 111 5PX 0.90860
- 112 5PY 0.76461
- 113 5PZ 0.75097
- 114 6D 0 -0.00431
- 115 6D+1 0.01216
- 116 6D-1 -0.00210
- 117 6D+2 -0.00827
- 118 6D-2 0.00510
- 119 6 H 1S -0.01589
- 120 2S 0.02198
- 121 3S -0.19461
- 122 4PX 0.00182
- 123 4PY 0.00099
- 124 4PZ 0.00488
- 125 7 H 1S -0.01777
- 126 2S -0.00919
- 127 3S -0.15789
- 128 4PX 0.00505
- 129 4PY 0.00160
- 130 4PZ 0.00525
- 131 8 H 1S -0.01248
- 132 2S -0.03376
- 133 3S -0.47572
- 134 4PX 0.00247
- 135 4PY -0.00693
- 136 4PZ 0.00645
- 137 9 H 1S 0.02626
- 138 2S -0.03524
- 139 3S 0.36210
- 140 4PX 0.00575
- 141 4PY 0.00684
- 142 4PZ 0.00149
- 143 10 H 1S 0.00476
- 144 2S 0.01663
- 145 3S -0.29772
- 146 4PX 0.00542
- 147 4PY 0.00611
- 148 4PZ -0.00198
- ALPHA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 Si 1S 0.18917
- 2 2S 0.30820 0.51733
- 3 3S -0.06274 -0.17016 0.32507
- 4 4S -0.07757 -0.20090 0.36251 0.41719
- 5 5S 0.00929 0.02502 -0.06218 -0.13007 0.31324
- 6 6S 0.02511 0.07015 -0.15547 -0.23661 0.25743
- 7 7PX 0.00038 0.00104 -0.00246 -0.00391 0.00540
- 8 7PY 0.00071 0.00193 -0.00457 -0.00719 0.00960
- 9 7PZ 0.00028 0.00076 -0.00178 -0.00295 0.00413
- 10 8PX 0.00060 0.00167 -0.00408 -0.00659 0.00925
- 11 8PY 0.00111 0.00309 -0.00758 -0.01209 0.01642
- 12 8PZ 0.00046 0.00128 -0.00308 -0.00516 0.00725
- 13 9PX -0.00079 -0.00218 0.00509 0.00899 -0.01103
- 14 9PY -0.00141 -0.00391 0.00913 0.01611 -0.01939
- 15 9PZ -0.00069 -0.00192 0.00445 0.00783 -0.00948
- 16 10PX -0.00259 -0.00715 0.01646 0.02853 -0.04324
- 17 10PY -0.00522 -0.01441 0.03320 0.05685 -0.08366
- 18 10PZ -0.00164 -0.00452 0.01039 0.01827 -0.02670
- 19 11PX -0.00028 -0.00065 0.00196 0.00613 -0.01961
- 20 11PY -0.00176 -0.00458 0.01150 0.02591 -0.05672
- 21 11PZ 0.00085 0.00247 -0.00517 -0.00570 0.00149
- 22 12S 0.00414 0.01150 -0.02625 -0.04316 0.05327
- 23 12PX -0.00013 -0.00040 0.00081 0.00080 0.00060
- 24 12PY -0.00052 -0.00148 0.00324 0.00437 -0.00259
- 25 12PZ 0.00009 0.00024 -0.00060 -0.00123 0.00191
- 26 13D 0 -0.00042 -0.00116 0.00271 0.00465 -0.00510
- 27 13D+1 0.00031 0.00086 -0.00206 -0.00341 0.00313
- 28 13D-1 0.00034 0.00095 -0.00226 -0.00387 0.00312
- 29 13D+2 -0.00036 -0.00101 0.00237 0.00410 -0.00464
- 30 13D-2 0.00053 0.00149 -0.00354 -0.00596 0.00547
- 31 2 O 1S -0.00014 -0.00039 0.00077 0.00078 -0.00157
- 32 2S -0.00022 -0.00058 0.00110 0.00115 -0.00236
- 33 2PX 0.00046 0.00126 -0.00299 -0.00490 0.00761
- 34 2PY 0.00021 0.00058 -0.00137 -0.00230 -0.00284
- 35 2PZ -0.00173 -0.00473 0.01052 0.01748 -0.04168
- 36 3S 0.00034 0.00083 -0.00111 -0.00032 0.00197
- 37 3PX 0.00065 0.00180 -0.00427 -0.00695 0.01060
- 38 3PY 0.00031 0.00084 -0.00200 -0.00343 -0.00400
- 39 3PZ -0.00266 -0.00729 0.01634 0.02726 -0.06481
- 40 4S -0.00081 -0.00215 0.00555 0.01226 -0.02068
- 41 4PX 0.00103 0.00286 -0.00668 -0.01115 0.01882
- 42 4PY 0.00040 0.00112 -0.00263 -0.00436 -0.00420
- 43 4PZ -0.00144 -0.00403 0.00881 0.01321 -0.03495
- 44 5S -0.00651 -0.01832 0.04045 0.05955 -0.05866
- 45 5PX 0.00035 0.00094 -0.00237 -0.00500 0.01074
- 46 5PY 0.00114 0.00311 -0.00720 -0.01260 0.01779
- 47 5PZ 0.00222 0.00630 -0.01394 -0.01982 0.01439
- 48 6D 0 0.00018 0.00055 -0.00134 -0.00225 0.00437
- 49 6D+1 -0.00002 -0.00006 0.00014 0.00023 -0.00075
- 50 6D-1 0.00012 0.00033 -0.00074 -0.00129 0.00258
- 51 6D+2 0.00002 0.00005 -0.00011 -0.00021 0.00020
- 52 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00005
- 53 3 O 1S -0.00008 -0.00020 0.00032 0.00014 -0.00175
- 54 2S -0.00011 -0.00028 0.00037 0.00010 -0.00260
- 55 2PX -0.00172 -0.00469 0.01040 0.01764 -0.04115
- 56 2PY 0.00039 0.00109 -0.00262 -0.00416 0.00302
- 57 2PZ 0.00103 0.00283 -0.00643 -0.01062 0.01699
- 58 3S 0.00001 -0.00008 0.00107 0.00284 0.00259
- 59 3PX -0.00265 -0.00728 0.01626 0.02756 -0.06366
- 60 3PY 0.00056 0.00158 -0.00379 -0.00588 0.00394
- 61 3PZ 0.00156 0.00429 -0.00979 -0.01621 0.02614
- 62 4S -0.00118 -0.00314 0.00796 0.01618 -0.01926
- 63 4PX -0.00130 -0.00361 0.00789 0.01261 -0.03430
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- 141 4PY -0.00030 0.00686 -0.00300 -0.00258 -0.00062
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- 144 2S 0.00042 -0.00148 0.00119 -0.00018 0.00094
- 145 3S -0.00122 0.00273 -0.00315 0.00001 -0.00180
- 146 4PX 0.00001 -0.00007 0.00007 0.00010 0.00004
- 147 4PY 0.00007 -0.00018 -0.00004 0.00012 0.00007
- 148 4PZ -0.00022 0.00023 -0.00009 0.00013 -0.00035
- 106 107 108 109 110
- 106 4S 0.09075
- 107 4PX 0.00834 0.03861
- 108 4PY -0.01050 0.00877 0.02967
- 109 4PZ 0.00527 -0.00748 0.01110 0.03609
- 110 5S 0.01792 0.00240 -0.00405 0.00403 0.01522
- 111 5PX -0.00081 0.00392 0.00075 -0.00115 -0.00023
- 112 5PY 0.00168 0.00070 0.00271 0.00191 0.00103
- 113 5PZ -0.00343 -0.00099 0.00192 0.00167 -0.00346
- 114 6D 0 -0.00124 -0.00110 0.00231 0.00347 -0.00101
- 115 6D+1 -0.00150 -0.00196 0.00007 -0.00140 0.00044
- 116 6D-1 0.00204 0.00020 -0.00113 0.00325 -0.00001
- 117 6D+2 0.00060 0.00484 0.00129 -0.00027 0.00022
- 118 6D-2 0.00101 -0.00101 -0.00335 0.00039 -0.00102
- 119 6 H 1S 0.03203 0.03559 0.00158 -0.01149 0.00568
- 120 2S 0.03973 0.04920 0.00379 -0.01592 0.00747
- 121 3S 0.00262 0.01881 0.00476 -0.00809 -0.00080
- 122 4PX -0.00497 -0.00257 0.00027 0.00117 -0.00098
- 123 4PY -0.00060 0.00056 0.00188 0.00070 -0.00020
- 124 4PZ 0.00182 0.00086 0.00074 0.00166 0.00057
- 125 7 H 1S 0.02580 -0.00594 0.01319 0.03442 0.00617
- 126 2S 0.02979 -0.00912 0.01938 0.04714 0.00682
- 127 3S -0.00088 -0.00502 0.00986 0.01739 -0.00109
- 128 4PX 0.00126 0.00224 0.00091 0.00027 0.00022
- 129 4PY -0.00235 0.00087 0.00116 -0.00104 -0.00069
- 130 4PZ -0.00406 0.00040 -0.00116 -0.00244 -0.00106
- 131 8 H 1S -0.00331 0.00043 0.00031 0.00067 -0.00838
- 132 2S -0.00377 -0.00008 0.00158 0.00062 -0.01208
- 133 3S 0.00008 -0.00255 0.00074 -0.00004 -0.00603
- 134 4PX 0.00054 -0.00044 0.00030 -0.00031 -0.00015
- 135 4PY 0.00023 -0.00006 -0.00003 -0.00008 0.00059
- 136 4PZ -0.00066 -0.00030 0.00011 -0.00012 -0.00169
- 137 9 H 1S 0.03008 -0.01871 -0.03075 -0.00780 0.00599
- 138 2S 0.03734 -0.02801 -0.04224 -0.01103 0.00731
- 139 3S 0.00143 -0.01438 -0.01458 -0.00640 -0.00372
- 140 4PX 0.00297 0.00114 -0.00151 -0.00103 0.00067
- 141 4PY 0.00407 -0.00183 -0.00201 -0.00028 0.00098
- 142 4PZ 0.00117 -0.00077 -0.00001 0.00194 0.00058
- 143 10 H 1S 0.00247 -0.00128 0.00207 -0.00117 -0.00473
- 144 2S 0.00213 -0.00059 0.00237 -0.00014 -0.00592
- 145 3S 0.00425 -0.00204 0.00150 -0.00094 -0.00119
- 146 4PX 0.00091 -0.00037 0.00056 -0.00005 -0.00070
- 147 4PY -0.00118 -0.00001 -0.00010 0.00042 -0.00038
- 148 4PZ 0.00145 -0.00043 0.00048 -0.00038 0.00009
- 111 112 113 114 115
- 111 5PX 0.00065
- 112 5PY 0.00001 0.00048
- 113 5PZ 0.00006 -0.00013 0.00115
- 114 6D 0 -0.00006 0.00008 0.00071 0.00128
- 115 6D+1 -0.00004 0.00007 -0.00018 0.00011 0.00073
- 116 6D-1 0.00008 -0.00001 0.00014 -0.00005 -0.00047
- 117 6D+2 0.00072 0.00016 -0.00005 0.00008 0.00004
- 118 6D-2 -0.00012 -0.00048 0.00034 0.00017 -0.00048
- 119 6 H 1S 0.00320 0.00069 -0.00212 -0.00213 -0.00175
- 120 2S 0.00456 0.00118 -0.00307 -0.00327 -0.00207
- 121 3S 0.00194 0.00059 -0.00085 -0.00186 -0.00057
- 122 4PX -0.00016 -0.00008 0.00029 0.00017 0.00007
- 123 4PY 0.00004 0.00016 0.00013 0.00022 0.00003
- 124 4PZ 0.00006 0.00014 0.00002 0.00017 -0.00013
- 125 7 H 1S -0.00131 0.00236 0.00153 0.00437 -0.00096
- 126 2S -0.00172 0.00304 0.00273 0.00705 -0.00091
- 127 3S -0.00054 0.00081 0.00204 0.00408 -0.00002
- 128 4PX 0.00019 0.00011 -0.00002 0.00001 -0.00016
- 129 4PY 0.00012 0.00002 0.00008 -0.00004 0.00005
- 130 4PZ 0.00013 -0.00026 0.00000 -0.00036 -0.00003
- 131 8 H 1S 0.00079 -0.00064 0.00276 0.00007 -0.00002
- 132 2S 0.00083 -0.00071 0.00356 -0.00004 -0.00011
- 133 3S 0.00058 -0.00014 0.00184 -0.00037 -0.00005
- 134 4PX -0.00033 -0.00002 -0.00011 0.00005 -0.00005
- 135 4PY 0.00005 0.00009 -0.00017 -0.00004 -0.00001
- 136 4PZ -0.00002 -0.00012 0.00041 -0.00007 -0.00001
- 137 9 H 1S -0.00228 -0.00216 -0.00210 -0.00230 0.00019
- 138 2S -0.00354 -0.00306 -0.00284 -0.00352 0.00012
- 139 3S -0.00185 -0.00154 0.00008 -0.00203 -0.00072
- 140 4PX 0.00007 -0.00008 -0.00024 -0.00025 -0.00010
- 141 4PY -0.00023 -0.00006 -0.00022 -0.00005 0.00018
- 142 4PZ -0.00011 0.00006 0.00003 0.00020 -0.00006
- 143 10 H 1S 0.00032 -0.00007 0.00082 0.00001 -0.00001
- 144 2S 0.00050 0.00009 0.00104 -0.00046 -0.00027
- 145 3S 0.00077 0.00068 0.00072 -0.00014 0.00055
- 146 4PX -0.00006 0.00008 0.00000 -0.00007 -0.00001
- 147 4PY 0.00000 -0.00007 0.00003 0.00010 0.00000
- 148 4PZ -0.00017 0.00022 0.00000 -0.00008 0.00000
- 116 117 118 119 120
- 116 6D-1 0.00111
- 117 6D+2 0.00040 0.00126
- 118 6D-2 0.00050 -0.00022 0.00100
- 119 6 H 1S 0.00037 0.00434 -0.00066 0.04119
- 120 2S 0.00053 0.00632 -0.00155 0.05605 0.07727
- 121 3S 0.00058 0.00313 -0.00117 0.01862 0.02718
- 122 4PX 0.00011 -0.00023 0.00009 -0.00382 -0.00509
- 123 4PY -0.00014 0.00006 -0.00022 0.00010 0.00020
- 124 4PZ 0.00017 0.00014 0.00000 0.00088 0.00112
- 125 7 H 1S 0.00236 -0.00015 0.00001 -0.00438 -0.00754
- 126 2S 0.00272 -0.00015 0.00008 -0.00866 -0.01416
- 127 3S 0.00078 0.00035 0.00041 -0.00853 -0.01272
- 128 4PX 0.00006 0.00027 -0.00006 0.00215 0.00294
- 129 4PY -0.00020 0.00009 -0.00018 0.00023 0.00048
- 130 4PZ -0.00001 0.00005 0.00013 -0.00032 -0.00025
- 131 8 H 1S 0.00003 -0.00016 0.00018 -0.00004 0.00012
- 132 2S 0.00017 -0.00034 0.00020 -0.00014 0.00021
- 133 3S 0.00036 -0.00034 0.00005 -0.00137 -0.00133
- 134 4PX -0.00003 -0.00009 0.00004 -0.00020 -0.00041
- 135 4PY 0.00001 0.00001 -0.00002 0.00002 0.00013
- 136 4PZ 0.00005 0.00002 -0.00005 -0.00008 0.00019
- 137 9 H 1S 0.00105 -0.00302 0.00332 -0.00461 -0.00891
- 138 2S 0.00113 -0.00503 0.00455 -0.00926 -0.01613
- 139 3S 0.00023 -0.00339 0.00220 -0.00975 -0.01441
- 140 4PX 0.00007 0.00009 0.00014 0.00204 0.00266
- 141 4PY -0.00006 -0.00026 0.00010 -0.00024 -0.00056
- 142 4PZ 0.00019 -0.00005 0.00009 -0.00073 -0.00112
- 143 10 H 1S -0.00008 -0.00015 0.00000 -0.00031 -0.00045
- 144 2S 0.00035 -0.00009 -0.00002 0.00038 0.00094
- 145 3S 0.00019 0.00033 -0.00025 -0.00077 -0.00098
- 146 4PX 0.00006 0.00001 -0.00003 0.00008 0.00027
- 147 4PY 0.00000 -0.00005 0.00005 -0.00015 -0.00009
- 148 4PZ 0.00001 -0.00001 -0.00004 0.00010 0.00015
- 121 122 123 124 125
- 121 3S 0.01432
- 122 4PX -0.00116 0.00047
- 123 4PY 0.00011 0.00000 0.00013
- 124 4PZ 0.00009 -0.00009 0.00005 0.00014
- 125 7 H 1S -0.00863 -0.00018 0.00099 0.00200 0.04127
- 126 2S -0.01348 0.00001 0.00154 0.00268 0.05679
- 127 3S -0.00603 0.00083 0.00077 0.00083 0.01974
- 128 4PX 0.00102 -0.00017 0.00006 0.00010 0.00055
- 129 4PY 0.00067 0.00004 0.00007 -0.00006 -0.00132
- 130 4PZ 0.00082 0.00017 -0.00011 -0.00018 -0.00378
- 131 8 H 1S -0.00058 -0.00004 0.00003 0.00006 -0.00007
- 132 2S -0.00009 -0.00003 0.00004 0.00003 -0.00030
- 133 3S -0.00076 0.00006 0.00000 -0.00006 0.00001
- 134 4PX 0.00032 0.00002 0.00001 -0.00004 0.00011
- 135 4PY -0.00006 0.00000 0.00000 -0.00001 -0.00005
- 136 4PZ 0.00043 0.00000 0.00003 -0.00006 -0.00008
- 137 9 H 1S -0.00957 -0.00079 -0.00194 -0.00058 -0.00435
- 138 2S -0.01429 -0.00083 -0.00269 -0.00097 -0.00768
- 139 3S -0.00599 0.00057 -0.00106 -0.00083 -0.00911
- 140 4PX 0.00058 -0.00024 -0.00010 0.00002 -0.00061
- 141 4PY -0.00110 -0.00017 -0.00010 -0.00001 0.00076
- 142 4PZ -0.00076 0.00004 0.00001 0.00009 0.00207
- 143 10 H 1S 0.00129 -0.00002 0.00004 -0.00007 -0.00008
- 144 2S 0.00265 -0.00001 -0.00003 -0.00007 -0.00026
- 145 3S 0.00046 0.00006 -0.00007 0.00005 -0.00028
- 146 4PX 0.00061 -0.00001 0.00000 -0.00001 -0.00003
- 147 4PY -0.00036 0.00000 0.00001 -0.00001 0.00010
- 148 4PZ 0.00051 -0.00001 0.00000 -0.00001 -0.00017
- 126 127 128 129 130
- 126 2S 0.07957
- 127 3S 0.02962 0.01578
- 128 4PX 0.00066 0.00008 0.00015
- 129 4PY -0.00168 -0.00031 0.00003 0.00015
- 130 4PZ -0.00519 -0.00151 -0.00006 0.00013 0.00045
- 131 8 H 1S 0.00016 -0.00156 0.00001 0.00006 -0.00004
- 132 2S -0.00042 -0.00266 0.00000 0.00013 0.00002
- 133 3S -0.00046 -0.00225 -0.00013 0.00005 -0.00003
- 134 4PX 0.00016 0.00039 -0.00001 0.00000 0.00001
- 135 4PY -0.00012 -0.00016 0.00000 0.00000 0.00000
- 136 4PZ -0.00014 -0.00036 -0.00002 0.00001 0.00001
- 137 9 H 1S -0.00845 -0.00882 -0.00124 -0.00179 -0.00013
- 138 2S -0.01413 -0.01347 -0.00185 -0.00237 0.00004
- 139 3S -0.01418 -0.00769 -0.00098 -0.00047 0.00097
- 140 4PX -0.00110 -0.00096 0.00006 -0.00007 0.00000
- 141 4PY 0.00091 -0.00030 -0.00010 -0.00018 -0.00020
- 142 4PZ 0.00284 0.00104 -0.00001 -0.00011 -0.00017
- 143 10 H 1S -0.00042 0.00149 -0.00002 0.00006 0.00001
- 144 2S -0.00132 0.00002 0.00003 0.00005 0.00013
- 145 3S -0.00082 -0.00013 -0.00011 0.00002 -0.00003
- 146 4PX -0.00026 0.00028 0.00000 0.00002 0.00002
- 147 4PY 0.00025 -0.00013 0.00000 0.00001 0.00000
- 148 4PZ -0.00042 -0.00009 -0.00001 0.00002 0.00001
- 131 132 133 134 135
- 131 8 H 1S 0.04169
- 132 2S 0.04765 0.05843
- 133 3S 0.01501 0.01789 0.01204
- 134 4PX -0.00311 -0.00293 -0.00228 0.00098
- 135 4PY -0.00581 -0.00655 -0.00058 0.00007 0.00125
- 136 4PZ 0.00229 0.00254 0.00152 -0.00007 -0.00009
- 137 9 H 1S 0.00002 -0.00009 0.00146 0.00007 0.00004
- 138 2S 0.00049 0.00093 0.00233 0.00019 0.00000
- 139 3S 0.00245 0.00453 0.00350 0.00024 -0.00004
- 140 4PX -0.00003 -0.00007 -0.00008 -0.00001 0.00000
- 141 4PY 0.00002 0.00001 0.00014 0.00000 0.00001
- 142 4PZ -0.00016 -0.00034 -0.00018 0.00000 0.00000
- 143 10 H 1S 0.00115 -0.00035 0.00344 -0.00005 0.00021
- 144 2S 0.00143 0.00026 0.00441 -0.00016 0.00040
- 145 3S 0.00555 0.00527 0.00661 -0.00176 0.00009
- 146 4PX -0.00019 0.00016 0.00019 0.00000 0.00002
- 147 4PY 0.00022 0.00115 -0.00014 -0.00013 -0.00002
- 148 4PZ -0.00011 0.00016 -0.00014 0.00006 -0.00003
- 136 137 138 139 140
- 136 4PZ 0.00098
- 137 9 H 1S 0.00000 0.04112
- 138 2S 0.00000 0.05676 0.07937
- 139 3S 0.00028 0.01944 0.02934 0.01762
- 140 4PX -0.00002 0.00172 0.00223 0.00043 0.00020
- 141 4PY 0.00001 0.00347 0.00468 0.00107 0.00014
- 142 4PZ -0.00002 0.00038 0.00043 -0.00021 -0.00002
- 143 10 H 1S -0.00007 -0.00003 0.00014 0.00280 -0.00004
- 144 2S 0.00014 -0.00008 0.00048 0.00411 0.00000
- 145 3S -0.00109 0.00078 0.00063 0.00163 -0.00004
- 146 4PX 0.00000 -0.00005 -0.00003 0.00050 0.00000
- 147 4PY 0.00005 -0.00004 0.00009 -0.00007 -0.00001
- 148 4PZ -0.00001 0.00006 0.00005 0.00031 0.00000
- 141 142 143 144 145
- 141 4PY 0.00041
- 142 4PZ 0.00007 0.00014
- 143 10 H 1S 0.00003 -0.00014 0.04097
- 144 2S -0.00007 -0.00020 0.04595 0.05408
- 145 3S 0.00016 -0.00012 0.01521 0.01795 0.01672
- 146 4PX 0.00000 -0.00003 0.00458 0.00498 0.00139
- 147 4PY 0.00000 -0.00002 -0.00330 -0.00323 -0.00210
- 148 4PZ 0.00000 -0.00002 -0.00401 -0.00450 -0.00008
- 146 147 148
- 146 4PX 0.00103
- 147 4PY -0.00008 0.00101
- 148 4PZ -0.00017 0.00008 0.00111
- BETA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 Si 1S 0.18891
- 2 2S 0.30747 0.51532
- 3 3S -0.06101 -0.16544 0.31415
- 4 4S -0.07480 -0.19330 0.34477 0.38644
- 5 5S 0.00522 0.01389 -0.03709 -0.08349 0.24343
- 6 6S 0.00758 0.02195 -0.04461 -0.04648 -0.01027
- 7 7PX -0.00016 -0.00045 0.00110 0.00145 -0.00235
- 8 7PY -0.00030 -0.00084 0.00205 0.00278 -0.00492
- 9 7PZ -0.00016 -0.00046 0.00115 0.00145 -0.00235
- 10 8PX -0.00032 -0.00087 0.00206 0.00280 -0.00472
- 11 8PY -0.00060 -0.00164 0.00384 0.00534 -0.00969
- 12 8PZ -0.00030 -0.00083 0.00202 0.00263 -0.00453
- 13 9PX 0.00048 0.00131 -0.00290 -0.00498 0.00917
- 14 9PY 0.00090 0.00244 -0.00540 -0.00924 0.01745
- 15 9PZ 0.00041 0.00110 -0.00247 -0.00419 0.00816
- 16 10PX -0.00011 -0.00033 0.00081 0.00108 -0.00272
- 17 10PY -0.00015 -0.00049 0.00123 0.00106 -0.00154
- 18 10PZ 0.00029 0.00080 -0.00182 -0.00303 0.00506
- 19 11PX -0.00034 -0.00084 0.00245 0.00649 -0.02184
- 20 11PY 0.00026 0.00098 -0.00128 0.00326 -0.02692
- 21 11PZ 0.00087 0.00254 -0.00535 -0.00602 0.00080
- 22 12S 0.00024 0.00076 -0.00147 -0.00071 -0.00580
- 23 12PX -0.00001 -0.00007 0.00007 -0.00048 0.00297
- 24 12PY -0.00004 -0.00018 0.00023 -0.00072 0.00556
- 25 12PZ -0.00004 -0.00012 0.00023 0.00013 0.00040
- 26 13D 0 0.00024 0.00065 -0.00150 -0.00247 0.00553
- 27 13D+1 -0.00031 -0.00085 0.00191 0.00331 -0.00680
- 28 13D-1 -0.00045 -0.00124 0.00284 0.00475 -0.00984
- 29 13D+2 0.00029 0.00079 -0.00181 -0.00297 0.00598
- 30 13D-2 -0.00043 -0.00115 0.00260 0.00448 -0.01026
- 31 2 O 1S -0.00033 -0.00089 0.00192 0.00279 -0.00438
- 32 2S -0.00052 -0.00140 0.00300 0.00444 -0.00697
- 33 2PX 0.00000 0.00001 -0.00005 -0.00012 0.00094
- 34 2PY -0.00079 -0.00220 0.00518 0.00824 -0.01715
- 35 2PZ -0.00290 -0.00795 0.01806 0.02980 -0.05846
- 36 3S 0.00124 0.00330 -0.00679 -0.01027 0.01569
- 37 3PX -0.00001 -0.00002 0.00002 0.00000 0.00092
- 38 3PY -0.00118 -0.00328 0.00771 0.01220 -0.02519
- 39 3PZ -0.00440 -0.01211 0.02764 0.04569 -0.08989
- 40 4S 0.00111 0.00311 -0.00653 -0.00871 0.00871
- 41 4PX 0.00028 0.00079 -0.00184 -0.00317 0.00744
- 42 4PY -0.00148 -0.00409 0.00959 0.01558 -0.03225
- 43 4PZ -0.00354 -0.00983 0.02233 0.03563 -0.06598
- 44 5S -0.00223 -0.00655 0.01338 0.01330 0.00735
- 45 5PX -0.00002 -0.00008 -0.00001 -0.00093 0.00534
- 46 5PY -0.00016 -0.00047 0.00108 0.00148 -0.00226
- 47 5PZ 0.00049 0.00155 -0.00301 -0.00122 -0.01162
- 48 6D 0 0.00018 0.00054 -0.00134 -0.00222 0.00426
- 49 6D+1 -0.00006 -0.00018 0.00041 0.00069 -0.00138
- 50 6D-1 0.00011 0.00029 -0.00067 -0.00112 0.00231
- 51 6D+2 -0.00002 -0.00006 0.00014 0.00020 -0.00037
- 52 6D-2 -0.00002 -0.00007 0.00016 0.00021 -0.00031
- 53 3 O 1S -0.00037 -0.00100 0.00218 0.00327 -0.00608
- 54 2S -0.00059 -0.00160 0.00343 0.00524 -0.00973
- 55 2PX -0.00275 -0.00753 0.01710 0.02844 -0.05552
- 56 2PY 0.00010 0.00026 -0.00066 -0.00111 -0.00102
- 57 2PZ 0.00082 0.00224 -0.00504 -0.00846 0.01439
- 58 3S 0.00148 0.00396 -0.00831 -0.01295 0.02436
- 59 3PX -0.00417 -0.01148 0.02615 0.04348 -0.08479
- 60 3PY 0.00018 0.00050 -0.00123 -0.00196 -0.00125
- 61 3PZ 0.00124 0.00342 -0.00771 -0.01296 0.02222
- 62 4S 0.00173 0.00487 -0.01057 -0.01524 0.02434
- 63 4PX -0.00326 -0.00901 0.02048 0.03341 -0.06291
- 64 4PY 0.00087 0.00245 -0.00568 -0.00904 0.01230
- 65 4PZ 0.00084 0.00234 -0.00522 -0.00849 0.01245
- 66 5S -0.00162 -0.00484 0.00962 0.00820 0.01355
- 67 5PX -0.00002 0.00003 0.00034 0.00271 -0.01279
- 68 5PY -0.00035 -0.00104 0.00217 0.00219 0.00068
- 69 5PZ -0.00011 -0.00036 0.00058 -0.00033 0.00461
- 70 6D 0 -0.00007 -0.00021 0.00052 0.00080 -0.00130
- 71 6D+1 -0.00012 -0.00037 0.00090 0.00147 -0.00268
- 72 6D-1 0.00003 0.00008 -0.00019 -0.00036 0.00072
- 73 6D+2 0.00014 0.00040 -0.00098 -0.00168 0.00363
- 74 6D-2 -0.00013 -0.00034 0.00079 0.00135 -0.00266
- 75 4 O 1S -0.00033 -0.00089 0.00191 0.00283 -0.00487
- 76 2S -0.00052 -0.00141 0.00299 0.00453 -0.00777
- 77 2PX 0.00073 0.00200 -0.00437 -0.00769 0.01444
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- 114 6D 0 -0.00140 -0.00120 0.00250 0.00333 -0.00137
- 115 6D+1 -0.00157 -0.00208 0.00017 -0.00151 0.00024
- 116 6D-1 0.00197 0.00032 -0.00117 0.00332 0.00017
- 117 6D+2 0.00052 0.00464 0.00156 -0.00044 -0.00013
- 118 6D-2 0.00093 -0.00097 -0.00340 0.00040 -0.00106
- 119 6 H 1S 0.03223 0.03546 0.00175 -0.01174 0.00582
- 120 2S 0.03997 0.04903 0.00386 -0.01611 0.00819
- 121 3S 0.00280 0.01926 0.00469 -0.00787 0.00063
- 122 4PX -0.00497 -0.00256 0.00030 0.00118 -0.00105
- 123 4PY -0.00057 0.00056 0.00188 0.00067 -0.00017
- 124 4PZ 0.00184 0.00079 0.00079 0.00161 0.00042
- 125 7 H 1S 0.02572 -0.00619 0.01365 0.03421 0.00511
- 126 2S 0.02956 -0.00966 0.02016 0.04654 0.00478
- 127 3S -0.00114 -0.00561 0.01088 0.01700 -0.00310
- 128 4PX 0.00128 0.00221 0.00093 0.00024 0.00021
- 129 4PY -0.00231 0.00092 0.00113 -0.00101 -0.00052
- 130 4PZ -0.00409 0.00046 -0.00120 -0.00238 -0.00095
- 131 8 H 1S -0.00287 0.00131 -0.00042 0.00103 -0.00591
- 132 2S -0.00327 0.00187 -0.00010 0.00149 -0.00695
- 133 3S 0.00030 -0.00076 0.00021 0.00045 -0.00335
- 134 4PX 0.00053 -0.00033 0.00018 -0.00025 0.00025
- 135 4PY 0.00017 -0.00010 0.00000 -0.00011 0.00035
- 136 4PZ -0.00063 -0.00021 -0.00002 -0.00005 -0.00136
- 137 9 H 1S 0.02953 -0.01840 -0.03127 -0.00742 0.00618
- 138 2S 0.03652 -0.02715 -0.04305 -0.01004 0.00838
- 139 3S 0.00181 -0.01344 -0.01660 -0.00560 -0.00063
- 140 4PX 0.00298 0.00110 -0.00153 -0.00103 0.00064
- 141 4PY 0.00399 -0.00183 -0.00202 -0.00027 0.00095
- 142 4PZ 0.00122 -0.00091 0.00004 0.00187 0.00029
- 143 10 H 1S 0.00266 -0.00100 0.00182 -0.00110 -0.00377
- 144 2S 0.00229 0.00017 0.00166 0.00017 -0.00381
- 145 3S 0.00433 -0.00167 0.00163 -0.00100 -0.00053
- 146 4PX 0.00096 -0.00029 0.00044 0.00001 -0.00042
- 147 4PY -0.00124 0.00023 -0.00036 0.00053 0.00004
- 148 4PZ 0.00150 -0.00043 0.00051 -0.00037 0.00019
- 111 112 113 114 115
- 111 5PX 0.00058
- 112 5PY 0.00000 0.00046
- 113 5PZ 0.00006 -0.00014 0.00104
- 114 6D 0 -0.00010 0.00006 0.00073 0.00127
- 115 6D+1 -0.00006 0.00009 -0.00017 0.00008 0.00071
- 116 6D-1 0.00010 0.00000 0.00011 -0.00002 -0.00046
- 117 6D+2 0.00064 0.00019 -0.00006 0.00004 0.00000
- 118 6D-2 -0.00009 -0.00047 0.00035 0.00018 -0.00048
- 119 6 H 1S 0.00304 0.00071 -0.00226 -0.00218 -0.00180
- 120 2S 0.00434 0.00123 -0.00332 -0.00333 -0.00211
- 121 3S 0.00187 0.00067 -0.00114 -0.00186 -0.00059
- 122 4PX -0.00016 -0.00008 0.00031 0.00017 0.00007
- 123 4PY 0.00003 0.00014 0.00012 0.00023 0.00003
- 124 4PZ 0.00004 0.00013 0.00003 0.00015 -0.00014
- 125 7 H 1S -0.00143 0.00222 0.00163 0.00433 -0.00103
- 126 2S -0.00192 0.00283 0.00291 0.00699 -0.00103
- 127 3S -0.00072 0.00076 0.00226 0.00406 -0.00015
- 128 4PX 0.00017 0.00010 -0.00003 0.00000 -0.00017
- 129 4PY 0.00012 0.00002 0.00005 -0.00002 0.00006
- 130 4PZ 0.00015 -0.00025 -0.00001 -0.00035 -0.00003
- 131 8 H 1S 0.00098 -0.00048 0.00241 0.00028 0.00014
- 132 2S 0.00128 -0.00050 0.00286 0.00047 0.00024
- 133 3S 0.00088 -0.00004 0.00147 0.00002 0.00020
- 134 4PX -0.00032 -0.00002 -0.00019 0.00008 -0.00003
- 135 4PY 0.00003 0.00006 -0.00012 -0.00006 -0.00002
- 136 4PZ -0.00001 -0.00009 0.00039 -0.00004 0.00002
- 137 9 H 1S -0.00194 -0.00201 -0.00197 -0.00231 0.00025
- 138 2S -0.00299 -0.00285 -0.00271 -0.00344 0.00025
- 139 3S -0.00146 -0.00154 -0.00021 -0.00184 -0.00049
- 140 4PX 0.00007 -0.00007 -0.00024 -0.00026 -0.00011
- 141 4PY -0.00021 -0.00005 -0.00021 -0.00005 0.00018
- 142 4PZ -0.00013 0.00006 0.00007 0.00017 -0.00008
- 143 10 H 1S 0.00031 -0.00002 0.00070 0.00007 0.00004
- 144 2S 0.00060 0.00013 0.00080 -0.00030 -0.00016
- 145 3S 0.00081 0.00073 0.00049 -0.00005 0.00058
- 146 4PX -0.00002 0.00011 -0.00001 -0.00005 0.00001
- 147 4PY 0.00009 -0.00008 0.00001 0.00015 0.00003
- 148 4PZ -0.00016 0.00023 -0.00003 -0.00008 0.00001
- 116 117 118 119 120
- 116 6D-1 0.00112
- 117 6D+2 0.00044 0.00119
- 118 6D-2 0.00051 -0.00022 0.00101
- 119 6 H 1S 0.00039 0.00427 -0.00065 0.04117
- 120 2S 0.00054 0.00625 -0.00155 0.05589 0.07685
- 121 3S 0.00056 0.00319 -0.00120 0.01878 0.02729
- 122 4PX 0.00012 -0.00022 0.00009 -0.00379 -0.00503
- 123 4PY -0.00014 0.00006 -0.00022 0.00010 0.00019
- 124 4PZ 0.00018 0.00012 0.00000 0.00086 0.00111
- 125 7 H 1S 0.00243 -0.00023 0.00002 -0.00444 -0.00754
- 126 2S 0.00285 -0.00030 0.00012 -0.00878 -0.01420
- 127 3S 0.00094 0.00019 0.00045 -0.00866 -0.01274
- 128 4PX 0.00006 0.00026 -0.00006 0.00215 0.00292
- 129 4PY -0.00020 0.00011 -0.00018 0.00024 0.00048
- 130 4PZ -0.00001 0.00007 0.00014 -0.00031 -0.00024
- 131 8 H 1S -0.00006 0.00017 0.00016 0.00023 0.00034
- 132 2S -0.00001 0.00039 0.00018 0.00039 0.00054
- 133 3S 0.00033 0.00030 -0.00001 -0.00055 -0.00042
- 134 4PX -0.00004 -0.00005 0.00004 -0.00016 -0.00040
- 135 4PY 0.00002 -0.00001 -0.00002 0.00001 0.00011
- 136 4PZ 0.00004 0.00007 -0.00006 -0.00004 0.00021
- 137 9 H 1S 0.00100 -0.00298 0.00333 -0.00455 -0.00882
- 138 2S 0.00100 -0.00485 0.00452 -0.00913 -0.01598
- 139 3S 0.00007 -0.00305 0.00223 -0.00960 -0.01448
- 140 4PX 0.00007 0.00007 0.00014 0.00202 0.00263
- 141 4PY -0.00006 -0.00026 0.00010 -0.00026 -0.00058
- 142 4PZ 0.00020 -0.00010 0.00010 -0.00075 -0.00113
- 143 10 H 1S -0.00011 -0.00004 0.00000 -0.00023 -0.00044
- 144 2S 0.00026 0.00015 -0.00003 0.00055 0.00093
- 145 3S 0.00021 0.00043 -0.00025 -0.00064 -0.00086
- 146 4PX 0.00005 0.00004 -0.00004 0.00011 0.00029
- 147 4PY -0.00002 0.00004 0.00005 -0.00009 -0.00006
- 148 4PZ 0.00001 0.00000 -0.00004 0.00011 0.00016
- 121 122 123 124 125
- 121 3S 0.01436
- 122 4PX -0.00114 0.00046
- 123 4PY 0.00011 0.00000 0.00013
- 124 4PZ 0.00012 -0.00009 0.00005 0.00013
- 125 7 H 1S -0.00846 -0.00018 0.00100 0.00196 0.04118
- 126 2S -0.01323 0.00000 0.00154 0.00261 0.05655
- 127 3S -0.00578 0.00083 0.00080 0.00078 0.01971
- 128 4PX 0.00103 -0.00017 0.00006 0.00009 0.00053
- 129 4PY 0.00065 0.00004 0.00007 -0.00005 -0.00127
- 130 4PZ 0.00081 0.00017 -0.00011 -0.00018 -0.00375
- 131 8 H 1S -0.00088 -0.00004 0.00002 0.00013 0.00030
- 132 2S -0.00086 0.00000 0.00001 0.00019 0.00060
- 133 3S -0.00079 0.00005 0.00001 0.00006 0.00076
- 134 4PX 0.00028 0.00002 0.00001 -0.00003 0.00016
- 135 4PY -0.00003 0.00000 0.00000 -0.00002 -0.00008
- 136 4PZ 0.00043 0.00000 0.00002 -0.00005 -0.00004
- 137 9 H 1S -0.00984 -0.00080 -0.00194 -0.00054 -0.00430
- 138 2S -0.01476 -0.00083 -0.00267 -0.00087 -0.00728
- 139 3S -0.00674 0.00057 -0.00111 -0.00072 -0.00873
- 140 4PX 0.00058 -0.00024 -0.00010 0.00002 -0.00062
- 141 4PY -0.00112 -0.00017 -0.00010 0.00000 0.00076
- 142 4PZ -0.00072 0.00004 0.00000 0.00008 0.00200
- 143 10 H 1S 0.00118 -0.00001 0.00003 -0.00004 0.00003
- 144 2S 0.00232 0.00001 -0.00004 -0.00001 0.00003
- 145 3S 0.00021 0.00006 -0.00006 0.00007 -0.00009
- 146 4PX 0.00060 -0.00001 0.00000 0.00000 0.00001
- 147 4PY -0.00043 0.00000 0.00000 0.00001 0.00020
- 148 4PZ 0.00051 -0.00001 0.00000 -0.00001 -0.00015
- 126 127 128 129 130
- 126 2S 0.07908
- 127 3S 0.02948 0.01556
- 128 4PX 0.00062 0.00006 0.00015
- 129 4PY -0.00159 -0.00023 0.00003 0.00014
- 130 4PZ -0.00514 -0.00147 -0.00006 0.00013 0.00045
- 131 8 H 1S 0.00092 -0.00048 0.00003 -0.00002 -0.00007
- 132 2S 0.00149 -0.00018 0.00006 -0.00003 -0.00007
- 133 3S 0.00109 -0.00046 -0.00007 -0.00002 -0.00011
- 134 4PX 0.00027 0.00052 -0.00001 -0.00001 0.00000
- 135 4PY -0.00017 -0.00024 -0.00001 0.00001 0.00001
- 136 4PZ -0.00005 -0.00024 -0.00002 0.00000 0.00000
- 137 9 H 1S -0.00826 -0.00884 -0.00122 -0.00182 -0.00017
- 138 2S -0.01333 -0.01305 -0.00180 -0.00244 -0.00005
- 139 3S -0.01334 -0.00670 -0.00096 -0.00062 0.00089
- 140 4PX -0.00113 -0.00102 0.00006 -0.00007 0.00000
- 141 4PY 0.00092 -0.00031 -0.00010 -0.00018 -0.00020
- 142 4PZ 0.00270 0.00089 -0.00001 -0.00010 -0.00016
- 143 10 H 1S -0.00016 0.00186 -0.00002 0.00003 -0.00001
- 144 2S -0.00067 0.00089 0.00005 -0.00001 0.00009
- 145 3S -0.00042 0.00028 -0.00011 0.00001 -0.00005
- 146 4PX -0.00019 0.00038 0.00001 0.00001 0.00001
- 147 4PY 0.00047 0.00016 0.00000 -0.00001 -0.00001
- 148 4PZ -0.00040 -0.00007 0.00000 0.00002 0.00001
- 131 132 133 134 135
- 131 8 H 1S 0.04024
- 132 2S 0.04465 0.05211
- 133 3S 0.01328 0.01435 0.00982
- 134 4PX -0.00342 -0.00348 -0.00240 0.00098
- 135 4PY -0.00572 -0.00634 -0.00051 0.00011 0.00125
- 136 4PZ 0.00205 0.00205 0.00126 -0.00009 -0.00007
- 137 9 H 1S -0.00031 -0.00084 0.00041 0.00002 0.00007
- 138 2S -0.00045 -0.00125 0.00003 0.00006 0.00006
- 139 3S 0.00064 0.00045 0.00050 -0.00001 0.00009
- 140 4PX 0.00001 -0.00001 -0.00006 -0.00001 0.00000
- 141 4PY 0.00004 0.00003 0.00011 0.00000 0.00001
- 142 4PZ -0.00003 -0.00004 0.00000 0.00002 -0.00001
- 143 10 H 1S 0.00075 -0.00122 0.00301 -0.00010 0.00024
- 144 2S 0.00036 -0.00204 0.00311 -0.00031 0.00048
- 145 3S 0.00519 0.00482 0.00659 -0.00180 0.00013
- 146 4PX -0.00033 -0.00015 -0.00004 -0.00002 0.00003
- 147 4PY -0.00010 0.00048 -0.00063 -0.00017 -0.00001
- 148 4PZ -0.00012 0.00012 -0.00012 0.00006 -0.00003
- 136 137 138 139 140
- 136 4PZ 0.00095
- 137 9 H 1S -0.00003 0.04112
- 138 2S -0.00011 0.05629 0.07794
- 139 3S 0.00003 0.01973 0.02890 0.01583
- 140 4PX -0.00001 0.00176 0.00230 0.00053 0.00020
- 141 4PY 0.00001 0.00346 0.00465 0.00112 0.00014
- 142 4PZ 0.00000 0.00050 0.00067 0.00006 -0.00002
- 143 10 H 1S -0.00013 -0.00012 -0.00018 0.00218 -0.00003
- 144 2S -0.00004 -0.00033 -0.00032 0.00257 0.00002
- 145 3S -0.00117 0.00057 0.00017 0.00113 -0.00005
- 146 4PX -0.00002 -0.00008 -0.00014 0.00030 0.00001
- 147 4PY 0.00001 -0.00012 -0.00017 -0.00054 0.00000
- 148 4PZ -0.00001 0.00004 0.00001 0.00028 0.00000
- 141 142 143 144 145
- 141 4PY 0.00041
- 142 4PZ 0.00007 0.00012
- 143 10 H 1S 0.00003 -0.00009 0.04114
- 144 2S -0.00007 -0.00007 0.04603 0.05380
- 145 3S 0.00015 -0.00010 0.01519 0.01787 0.01701
- 146 4PX 0.00000 -0.00002 0.00452 0.00487 0.00133
- 147 4PY 0.00000 0.00001 -0.00350 -0.00358 -0.00219
- 148 4PZ 0.00000 -0.00002 -0.00405 -0.00458 -0.00007
- 146 147 148
- 146 4PX 0.00102
- 147 4PY -0.00012 0.00094
- 148 4PZ -0.00018 0.00008 0.00113
- Full Mulliken population analysis:
- 1 2 3 4 5
- 1 1 Si 1S 0.37808
- 2 2S 0.45207 1.03265
- 3 3S -0.02683 -0.18812 0.63922
- 4 4S -0.01627 -0.12204 0.59176 0.80363
- 5 5S 0.00043 0.00356 -0.03297 -0.12887 0.55667
- 6 6S 0.00046 0.00403 -0.03331 -0.09370 0.20643
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- 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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- 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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- 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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- 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 12S 0.00003 0.00025 -0.00215 -0.00704 0.02411
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- 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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- 42 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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- 54 2S 0.00000 0.00000 0.00000 0.00000 -0.00019
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- 58 3S 0.00000 0.00000 0.00000 -0.00005 0.00299
- 59 3PX 0.00000 0.00001 -0.00011 -0.00108 0.01972
- 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 61 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00273
- 62 4S 0.00000 0.00001 -0.00009 0.00007 0.00149
- 63 4PX 0.00003 0.00029 -0.00254 -0.00844 0.04107
- 64 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 65 4PZ 0.00001 0.00005 -0.00047 -0.00155 0.00509
- 66 5S -0.00004 -0.00038 0.00322 0.00891 -0.01635
- 67 5PX -0.00002 -0.00014 0.00111 0.00278 0.00025
- 68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 69 5PZ 0.00000 -0.00002 0.00011 0.00012 0.00145
- 70 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00005
- 71 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00021
- 72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 73 6D+2 0.00000 0.00000 0.00000 -0.00003 0.00033
- 74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 75 4 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00010
- 76 2S 0.00000 0.00000 0.00000 0.00000 -0.00017
- 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00049
- 78 2PY 0.00000 0.00000 0.00000 -0.00001 0.00253
- 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028
- 80 3S 0.00000 0.00000 0.00000 -0.00005 0.00248
- 81 3PX 0.00000 0.00000 -0.00002 -0.00022 0.00336
- 82 3PY 0.00000 0.00000 -0.00009 -0.00090 0.01743
- 83 3PZ 0.00000 0.00000 -0.00001 -0.00012 0.00194
- 84 4S 0.00000 0.00002 -0.00018 -0.00027 0.00083
- 85 4PX 0.00001 0.00005 -0.00047 -0.00163 0.00574
- 86 4PY 0.00003 0.00025 -0.00217 -0.00712 0.03696
- 87 4PZ 0.00001 0.00006 -0.00049 -0.00163 0.00666
- 88 5S -0.00004 -0.00036 0.00296 0.00749 -0.00850
- 89 5PX 0.00000 0.00001 -0.00014 -0.00066 0.00455
- 90 5PY -0.00001 -0.00012 0.00102 0.00268 -0.00045
- 91 5PZ 0.00000 -0.00003 0.00021 0.00039 0.00049
- 92 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005
- 93 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003
- 94 6D-1 0.00000 0.00000 0.00000 -0.00002 0.00019
- 95 6D+2 0.00000 0.00000 0.00000 -0.00002 0.00018
- 96 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00014
- 97 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
- 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000
- 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
- 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 101 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007
- 102 3S 0.00000 0.00000 0.00000 0.00000 -0.00031
- 103 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006
- 104 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005
- 105 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00099
- 106 4S 0.00000 0.00000 0.00001 0.00006 -0.00110
- 107 4PX 0.00000 0.00000 -0.00001 -0.00006 0.00041
- 108 4PY 0.00000 0.00000 -0.00003 -0.00010 0.00050
- 109 4PZ 0.00000 -0.00001 0.00010 0.00043 -0.00426
- 110 5S 0.00000 -0.00004 0.00037 0.00120 -0.00502
- 111 5PX 0.00000 0.00000 0.00001 0.00000 0.00020
- 112 5PY 0.00000 0.00000 -0.00001 -0.00004 0.00013
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