|
|
输入文件：%chk=C:\Users\Administrator\Documents\zr2o4yhh.chk
# opt b3lyp/genecp geom=connectivity
Title Card Required
0 1
Zr -0.00000000 2.15819825 -0.00009907
Zr -0.00000000 -2.15819825 -0.00009907
Zr -0.00000000 0.00000000 2.15849621
Zr -0.00000000 0.00000000 -2.15829146
O -0.89903633 -1.81340704 -1.81382656
O 1.24312952 -0.91637882 -0.91644305
O -1.24312952 0.91637882 -0.91644305
O 0.89903633 1.81340704 -1.81382656
O 1.24339290 0.91665916 0.91637143
O 0.89903988 -1.81354685 1.81388163
O -0.89903988 1.81354685 1.81388163
O -1.24339290 -0.91665916 0.91637143
O 0
3-21g
****
Zr 0
Lanl2dz
****
ZR 0
Lanl2dz
输出文件如下：
Entering Link 1 = c:\users\administrator\desktop\untitled_files\gaussian\l1.exe PID= 7720.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 09, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: IA32W-G09RevB.01 12-Aug-2010
27-Dec-2015
******************************************
%chk=C:\Users\Administrator\Documents\3D Atomistic.chk
------------------------------------
# opt b3lyp/genecp geom=connectivity
------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Zr 3.646 0. 10.57
Zr 7.292 3.646 10.57
Zr 5.469 1.823 7.928
Zr 5.469 1.823 13.213
O 5.469 3.646 12.177
O 7.292 1.823 11.606
O 3.646 1.823 11.606
O 5.469 0. 12.177
O 5.469 0. 9.534
O 7.292 1.823 8.963
O 3.646 1.823 8.963
O 5.469 3.646 9.534
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,7) 2.0968 estimate D2E/DX2 !
! R2 R(1,8) 2.4302 estimate D2E/DX2 !
! R3 R(1,9) 2.0968 estimate D2E/DX2 !
! R4 R(1,11) 2.4302 estimate D2E/DX2 !
! R5 R(2,5) 2.4302 estimate D2E/DX2 !
! R6 R(2,6) 2.0968 estimate D2E/DX2 !
! R7 R(2,10) 2.4302 estimate D2E/DX2 !
! R8 R(2,12) 2.0968 estimate D2E/DX2 !
! R9 R(3,9) 2.4295 estimate D2E/DX2 !
! R10 R(3,10) 2.0963 estimate D2E/DX2 !
! R11 R(3,11) 2.0963 estimate D2E/DX2 !
! R12 R(3,12) 2.4295 estimate D2E/DX2 !
! R13 R(4,5) 2.0968 estimate D2E/DX2 !
! R14 R(4,6) 2.4302 estimate D2E/DX2 !
! R15 R(4,7) 2.4302 estimate D2E/DX2 !
! R16 R(4,8) 2.0968 estimate D2E/DX2 !
! A1 A(7,1,8) 70.9301 estimate D2E/DX2 !
! A2 A(7,1,9) 104.1297 estimate D2E/DX2 !
! A3 A(7,1,11) 71.0059 estimate D2E/DX2 !
! A4 A(8,1,9) 71.0059 estimate D2E/DX2 !
! A5 A(8,1,11) 115.9301 estimate D2E/DX2 !
! A6 A(9,1,11) 70.9301 estimate D2E/DX2 !
! A7 A(5,2,6) 70.9301 estimate D2E/DX2 !
! A8 A(5,2,10) 115.9301 estimate D2E/DX2 !
! A9 A(5,2,12) 71.0059 estimate D2E/DX2 !
! A10 A(6,2,10) 71.0059 estimate D2E/DX2 !
! A11 A(6,2,12) 104.1297 estimate D2E/DX2 !
! A12 A(10,2,12) 70.9301 estimate D2E/DX2 !
! A13 A(9,3,10) 70.9515 estimate D2E/DX2 !
! A14 A(9,3,11) 70.9515 estimate D2E/DX2 !
! A15 A(9,3,12) 97.2421 estimate D2E/DX2 !
! A16 A(10,3,11) 120.8289 estimate D2E/DX2 !
! A17 A(10,3,12) 70.9515 estimate D2E/DX2 !
! A18 A(11,3,12) 70.9515 estimate D2E/DX2 !
! A19 A(5,4,6) 70.9301 estimate D2E/DX2 !
! A20 A(5,4,7) 70.9301 estimate D2E/DX2 !
! A21 A(5,4,8) 120.7814 estimate D2E/DX2 !
! A22 A(6,4,7) 97.2067 estimate D2E/DX2 !
! A23 A(6,4,8) 70.9301 estimate D2E/DX2 !
! A24 A(7,4,8) 70.9301 estimate D2E/DX2 !
! A25 A(2,5,4) 109.0699 estimate D2E/DX2 !
! A26 A(2,6,4) 109.0699 estimate D2E/DX2 !
! A27 A(1,7,4) 109.0699 estimate D2E/DX2 !
! A28 A(1,8,4) 109.0699 estimate D2E/DX2 !
! A29 A(1,9,3) 109.0629 estimate D2E/DX2 !
! A30 A(2,10,3) 109.0554 estimate D2E/DX2 !
! A31 A(1,11,3) 109.0554 estimate D2E/DX2 !
! A32 A(2,12,3) 109.0629 estimate D2E/DX2 !
! D1 D(8,1,7,4) 0.0 estimate D2E/DX2 !
! D2 D(9,1,7,4) -63.7598 estimate D2E/DX2 !
! D3 D(11,1,7,4) -127.4666 estimate D2E/DX2 !
! D4 D(7,1,8,4) 0.0 estimate D2E/DX2 !
! D5 D(9,1,8,4) 113.0888 estimate D2E/DX2 !
! D6 D(11,1,8,4) 56.5642 estimate D2E/DX2 !
! D7 D(7,1,9,3) -63.7426 estimate D2E/DX2 !
! D8 D(8,1,9,3) -127.4494 estimate D2E/DX2 !
! D9 D(11,1,9,3) 0.0172 estimate D2E/DX2 !
! D10 D(7,1,11,3) 113.0689 estimate D2E/DX2 !
! D11 D(8,1,11,3) 56.5443 estimate D2E/DX2 !
! D12 D(9,1,11,3) -0.02 estimate D2E/DX2 !
! D13 D(6,2,5,4) 0.0 estimate D2E/DX2 !
! D14 D(10,2,5,4) 56.5642 estimate D2E/DX2 !
! D15 D(12,2,5,4) 113.0888 estimate D2E/DX2 !
! D16 D(5,2,6,4) 0.0 estimate D2E/DX2 !
! D17 D(10,2,6,4) -127.4666 estimate D2E/DX2 !
! D18 D(12,2,6,4) -63.7598 estimate D2E/DX2 !
! D19 D(5,2,10,3) 56.5443 estimate D2E/DX2 !
! D20 D(6,2,10,3) 113.0689 estimate D2E/DX2 !
! D21 D(12,2,10,3) -0.02 estimate D2E/DX2 !
! D22 D(5,2,12,3) -127.4494 estimate D2E/DX2 !
! D23 D(6,2,12,3) -63.7426 estimate D2E/DX2 !
! D24 D(10,2,12,3) 0.0172 estimate D2E/DX2 !
! D25 D(10,3,9,1) 133.831 estimate D2E/DX2 !
! D26 D(11,3,9,1) -0.02 estimate D2E/DX2 !
! D27 D(12,3,9,1) 66.9055 estimate D2E/DX2 !
! D28 D(9,3,10,2) -105.071 estimate D2E/DX2 !
! D29 D(11,3,10,2) -52.5269 estimate D2E/DX2 !
! D30 D(12,3,10,2) 0.0172 estimate D2E/DX2 !
! D31 D(9,3,11,1) 0.0172 estimate D2E/DX2 !
! D32 D(10,3,11,1) -52.5269 estimate D2E/DX2 !
! D33 D(12,3,11,1) -105.071 estimate D2E/DX2 !
! D34 D(9,3,12,2) 66.9055 estimate D2E/DX2 !
! D35 D(10,3,12,2) -0.02 estimate D2E/DX2 !
! D36 D(11,3,12,2) 133.831 estimate D2E/DX2 !
! D37 D(6,4,5,2) 0.0 estimate D2E/DX2 !
! D38 D(7,4,5,2) -105.0668 estimate D2E/DX2 !
! D39 D(8,4,5,2) -52.5334 estimate D2E/DX2 !
! D40 D(5,4,6,2) 0.0 estimate D2E/DX2 !
! D41 D(7,4,6,2) 66.9112 estimate D2E/DX2 !
! D42 D(8,4,6,2) 133.8223 estimate D2E/DX2 !
! D43 D(5,4,7,1) 133.8223 estimate D2E/DX2 !
! D44 D(6,4,7,1) 66.9112 estimate D2E/DX2 !
! D45 D(8,4,7,1) 0.0 estimate D2E/DX2 !
! D46 D(5,4,8,1) -52.5334 estimate D2E/DX2 !
! D47 D(6,4,8,1) -105.0668 estimate D2E/DX2 !
! D48 D(7,4,8,1) 0.0 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
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.646000 0.000000 10.570000
2 40 0 7.292000 3.646000 10.570000
3 40 0 5.469000 1.823000 7.928000
4 40 0 5.469000 1.823000 13.213000
5 8 0 5.469000 3.646000 12.177000
6 8 0 7.292000 1.823000 11.606000
7 8 0 3.646000 1.823000 11.606000
8 8 0 5.469000 0.000000 12.177000
9 8 0 5.469000 0.000000 9.534000
10 8 0 7.292000 1.823000 8.963000
11 8 0 3.646000 1.823000 8.963000
12 8 0 5.469000 3.646000 9.534000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 5.156223 0.000000
3 Zr 3.691453 3.691453 0.000000
4 Zr 3.692168 3.692168 5.285000 0.000000
5 O 4.381677 2.430181 4.623562 2.096813 0.000000
6 O 4.205941 2.096813 4.104999 2.430181 2.640587
7 O 2.096813 4.205941 4.104999 2.430181 2.640587
8 O 2.430181 4.381677 4.623562 2.096813 3.646000
9 O 2.096813 4.205941 2.429519 4.105895 4.503195
10 O 4.381677 2.430181 2.096319 4.624481 4.120249
11 O 2.430181 4.381677 2.096319 4.624481 4.120249
12 O 4.205941 2.096813 2.429519 4.105895 2.643000
6 7 8 9 10
6 O 0.000000
7 O 3.646000 0.000000
8 O 2.640587 2.640587 0.000000
9 O 3.307543 3.307543 2.643000 0.000000
10 O 2.643000 4.503195 4.120249 2.640587 0.000000
11 O 4.503195 2.643000 4.120249 2.640587 3.646000
12 O 3.307543 3.307543 4.503195 3.646000 2.640587
11 12
11 O 0.000000
12 O 2.640587 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 -1.823000 1.823000 -0.000179
2 40 0 1.823000 -1.823000 -0.000179
3 40 0 0.000000 0.000000 -2.642179
4 40 0 0.000000 0.000000 2.642821
5 8 0 1.823000 0.000000 1.606821
6 8 0 0.000000 -1.823000 1.035821
7 8 0 0.000000 1.823000 1.035821
8 8 0 -1.823000 0.000000 1.606821
9 8 0 -1.823000 0.000000 -1.036179
10 8 0 0.000000 -1.823000 -1.607179
11 8 0 0.000000 1.823000 -1.607179
12 8 0 1.823000 0.000000 -1.036179
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3118897 0.2969172 0.1744362
General basis read from cards: (5D, 7F)
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 40 12
F and up
0 645.9321873 -0.04258430 0.00000000
1 134.7547401 -20.22224090 0.00000000
2 42.3074619 -101.86951720 0.00000000
2 12.0003227 -41.61957840 0.00000000
2 4.1260454 -4.69861600 0.00000000
S - F
0 117.6251862 2.79105590 0.00000000
1 22.9646089 41.94894590 0.00000000
2 4.5225298 67.72718660 0.00000000
P - F
0 47.1953145 4.99111440 0.00000000
1 48.0356033 20.71931720 0.00000000
2 19.4541456 195.58677580 0.00000000
2 4.0512875 48.28771760 0.00000000
D - F
0 79.9073983 3.00492260 0.00000000
1 45.8263798 25.93779890 0.00000000
2 26.9903522 125.12449340 0.00000000
2 9.6835718 70.76340220 0.00000000
2 2.7995666 15.04928220 0.00000000
2 40 12
F and up
0 645.9321873 -0.04258430 0.00000000
1 134.7547401 -20.22224090 0.00000000
2 42.3074619 -101.86951720 0.00000000
2 12.0003227 -41.61957840 0.00000000
2 4.1260454 -4.69861600 0.00000000
S - F
0 117.6251862 2.79105590 0.00000000
1 22.9646089 41.94894590 0.00000000
2 4.5225298 67.72718660 0.00000000
P - F
0 47.1953145 4.99111440 0.00000000
1 48.0356033 20.71931720 0.00000000
2 19.4541456 195.58677580 0.00000000
2 4.0512875 48.28771760 0.00000000
D - F
0 79.9073983 3.00492260 0.00000000
1 45.8263798 25.93779890 0.00000000
2 26.9903522 125.12449340 0.00000000
2 9.6835718 70.76340220 0.00000000
2 2.7995666 15.04928220 0.00000000
3 40 12
F and up
0 645.9321873 -0.04258430 0.00000000
1 134.7547401 -20.22224090 0.00000000
2 42.3074619 -101.86951720 0.00000000
2 12.0003227 -41.61957840 0.00000000
2 4.1260454 -4.69861600 0.00000000
S - F
0 117.6251862 2.79105590 0.00000000
1 22.9646089 41.94894590 0.00000000
2 4.5225298 67.72718660 0.00000000
P - F
0 47.1953145 4.99111440 0.00000000
1 48.0356033 20.71931720 0.00000000
2 19.4541456 195.58677580 0.00000000
2 4.0512875 48.28771760 0.00000000
D - F
0 79.9073983 3.00492260 0.00000000
1 45.8263798 25.93779890 0.00000000
2 26.9903522 125.12449340 0.00000000
2 9.6835718 70.76340220 0.00000000
2 2.7995666 15.04928220 0.00000000
4 40 12
F and up
0 645.9321873 -0.04258430 0.00000000
1 134.7547401 -20.22224090 0.00000000
2 42.3074619 -101.86951720 0.00000000
2 12.0003227 -41.61957840 0.00000000
2 4.1260454 -4.69861600 0.00000000
S - F
0 117.6251862 2.79105590 0.00000000
1 22.9646089 41.94894590 0.00000000
2 4.5225298 67.72718660 0.00000000
P - F
0 47.1953145 4.99111440 0.00000000
1 48.0356033 20.71931720 0.00000000
2 19.4541456 195.58677580 0.00000000
2 4.0512875 48.28771760 0.00000000
D - F
0 79.9073983 3.00492260 0.00000000
1 45.8263798 25.93779890 0.00000000
2 26.9903522 125.12449340 0.00000000
2 9.6835718 70.76340220 0.00000000
2 2.7995666 15.04928220 0.00000000
5 8
No pseudopotential on this center.
6 8
No pseudopotential on this center.
7 8
No pseudopotential on this center.
8 8
No pseudopotential on this center.
9 8
No pseudopotential on this center.
10 8
No pseudopotential on this center.
11 8
No pseudopotential on this center.
12 8
No pseudopotential on this center.
======================================================================================================
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 955.9056091910 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5783.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 40.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A)
(B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B)
(A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
(B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (A) (B) (B) (A)
Virtual (A) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B)
(B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A)
(B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B)
(A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A)
(B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
(A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
(B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B)
(A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Defaulting to unpruned grid for atomic number 40.
EnCoef did 9 forward-backward iterations
SCF Done: E(RB3LYP) = -785.157243635 A.U. after 19 cycles
Convg = 0.9031D-08 -V/T = 2.2125
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A)
(A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B)
(A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B)
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
(B) (A) (A) (B) (B) (A) (A) (B)
Virtual (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
(B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A)
(B) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A)
(A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A)
(B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
(B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A)
(A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -18.97684 -18.97683 -18.97681 -18.97646 -18.96939
Alpha occ. eigenvalues -- -18.96933 -18.96931 -18.96884 -2.04671 -2.04659
Alpha occ. eigenvalues -- -2.04594 -2.04591 -1.24576 -1.24483 -1.24376
Alpha occ. eigenvalues -- -1.24257 -1.24022 -1.24009 -1.23971 -1.23881
Alpha occ. eigenvalues -- -1.23816 -1.23791 -1.23629 -1.23532 -0.81483
Alpha occ. eigenvalues -- -0.80399 -0.80282 -0.80025 -0.79357 -0.79050
Alpha occ. eigenvalues -- -0.79013 -0.78823 -0.29322 -0.29053 -0.28830
Alpha occ. eigenvalues -- -0.28766 -0.28751 -0.28077 -0.27665 -0.27490
Alpha occ. eigenvalues -- -0.26419 -0.25852 -0.24688 -0.24557 -0.24004
Alpha occ. eigenvalues -- -0.23254 -0.23223 -0.22477 -0.20926 -0.19819
Alpha occ. eigenvalues -- -0.19524 -0.19040 -0.18362 -0.18080 -0.18016
Alpha occ. eigenvalues -- -0.17179
Alpha virt. eigenvalues -- -0.09553 -0.09087 -0.08804 -0.08720 -0.06441
Alpha virt. eigenvalues -- -0.05500 -0.05379 -0.05067 -0.04508 -0.03441
Alpha virt. eigenvalues -- -0.02697 -0.01980 -0.01795 -0.01766 -0.01738
Alpha virt. eigenvalues -- -0.01473 -0.00646 -0.00288 -0.00216 -0.00060
Alpha virt. eigenvalues -- 0.01632 0.02009 0.02257 0.04036 0.04834
Alpha virt. eigenvalues -- 0.04976 0.05123 0.05168 0.05298 0.05835
Alpha virt. eigenvalues -- 0.06524 0.06572 0.06788 0.06949 0.07910
Alpha virt. eigenvalues -- 0.08940 0.16540 0.17540 0.18269 0.18855
Alpha virt. eigenvalues -- 0.19561 0.21441 0.21894 0.22367 0.23457
Alpha virt. eigenvalues -- 0.23608 0.23890 0.24558 0.24927 0.25578
Alpha virt. eigenvalues -- 0.26710 0.26775 0.27027 0.27765 0.28362
Alpha virt. eigenvalues -- 0.31735 0.35097 0.37083 0.37992 0.39111
Alpha virt. eigenvalues -- 0.39176 0.41392 0.42181 0.43131 0.44404
Alpha virt. eigenvalues -- 0.48493 0.49471 0.55188 1.27663 1.46562
Alpha virt. eigenvalues -- 1.51863 1.52853 1.54696 1.57834 1.60644
Alpha virt. eigenvalues -- 1.67481 1.67601 1.68537 1.68630 1.69139
Alpha virt. eigenvalues -- 1.72649 1.73705 1.74906 1.76402 1.76889
Alpha virt. eigenvalues -- 1.77406 1.78764 1.80473 1.83252 1.83761
Alpha virt. eigenvalues -- 1.83800 1.85350 2.08906 2.64412 2.84291
Alpha virt. eigenvalues -- 2.85473 2.88273 2.99336 3.04632 3.06480
Alpha virt. eigenvalues -- 3.07069 3.14662 3.17985 3.85710
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Zr 11.487346 0.054571 -0.642679 -0.642070 -0.006755 -0.006513
2 Zr 0.054571 11.487346 -0.642679 -0.642070 0.227289 0.284367
3 Zr -0.642679 -0.642679 11.498680 0.038937 -0.000518 -0.014892
4 Zr -0.642070 -0.642070 0.038937 11.498172 0.282856 0.230516
5 O -0.006755 0.227289 -0.000518 0.282856 7.911488 -0.009241
6 O -0.006513 0.284367 -0.014892 0.230516 -0.009241 7.886669
7 O 0.284367 -0.006513 -0.014892 0.230516 -0.006882 -0.000008
8 O 0.227289 -0.006755 -0.000518 0.282856 0.000118 -0.006882
9 O 0.284325 -0.006544 0.230633 -0.014865 0.000000 -0.000029
10 O -0.006760 0.227319 0.282819 -0.000510 0.000005 -0.006927
11 O 0.227319 -0.006760 0.282819 -0.000510 0.000003 0.000000
12 O -0.006544 0.284325 0.230633 -0.014865 -0.006928 0.000072
7 8 9 10 11 12
1 Zr 0.284367 0.227289 0.284325 -0.006760 0.227319 -0.006544
2 Zr -0.006513 -0.006755 -0.006544 0.227319 -0.006760 0.284325
3 Zr -0.014892 -0.000518 0.230633 0.282819 0.282819 0.230633
4 Zr 0.230516 0.282856 -0.014865 -0.000510 -0.000510 -0.014865
5 O -0.006882 0.000118 0.000000 0.000005 0.000003 -0.006928
6 O -0.000008 -0.006882 -0.000029 -0.006927 0.000000 0.000072
7 O 7.886669 -0.009241 0.000072 0.000000 -0.006927 -0.000029
8 O -0.009241 7.911488 -0.006928 0.000003 0.000005 0.000000
9 O 0.000072 -0.006928 7.886736 -0.006883 -0.009243 -0.000008
10 O 0.000000 0.000003 -0.006883 7.911675 0.000118 -0.009243
11 O -0.006927 0.000005 -0.009243 0.000118 7.911675 -0.006883
12 O -0.000029 0.000000 -0.000008 -0.009243 -0.006883 7.886736
Mulliken atomic charges:
1
1 Zr 0.746103
2 Zr 0.746103
3 Zr 0.751657
4 Zr 0.751036
5 O -0.391435
6 O -0.357131
7 O -0.357131
8 O -0.391435
9 O -0.357267
10 O -0.391616
11 O -0.391616
12 O -0.357267
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Zr 0.746103
2 Zr 0.746103
3 Zr 0.751657
4 Zr 0.751036
5 O -0.391435
6 O -0.357131
7 O -0.357131
8 O -0.391435
9 O -0.357267
10 O -0.391616
11 O -0.391616
12 O -0.357267
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 2583.9152
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0052 Tot= 0.0052
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -121.3618 YY= -121.3652 ZZ= -78.0593
XY= -41.3151 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.4331 YY= -14.4364 ZZ= 28.8695
XY= -41.3151 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1021 XYY= 0.0000
XXY= 0.0000 XXZ= -15.3592 XZZ= 0.0000 YZZ= 0.0000
YYZ= 15.3562 XYZ= 0.0118
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1383.4091 YYYY= -1383.4175 ZZZZ= -1519.1017 XXXY= 184.0449
XXXZ= 0.0000 YYYX= 184.0345 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -288.8204 XXZZ= -728.0893 YYZZ= -728.0997
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 149.1025
N-N= 9.559056091910D+02 E-N=-3.702835162541D+03 KE= 6.475261008765D+02
Symmetry A KE= 3.216805116803D+02
Symmetry B KE= 3.258455891961D+02
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5783.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 40 0.144839462 0.144860549 0.000014034
2 40 -0.144839462 -0.144860549 0.000014034
3 40 0.000000000 0.000000000 0.196438012
4 40 0.000000000 0.000000000 -0.196657451
5 8 0.045732620 -0.029600759 0.042582197
6 8 -0.004486662 0.072305569 0.017179540
7 8 0.004486662 -0.072305569 0.017179540
8 8 -0.045732620 0.029600759 0.042582197
9 8 -0.072297525 0.004509061 -0.017177326
10 8 -0.029522425 0.045745653 -0.042488725
11 8 0.029522425 -0.045745653 -0.042488725
12 8 0.072297525 -0.004509061 -0.017177326
-------------------------------------------------------------------
Cartesian Forces: Max 0.196657451 RMS 0.074992670
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.072977815 RMS 0.027025568
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00230 0.02513 0.02545 0.04755 0.05151
Eigenvalues --- 0.05267 0.05454 0.05536 0.06776 0.06843
Eigenvalues --- 0.07314 0.07559 0.07606 0.08474 0.08678
Eigenvalues --- 0.08710 0.09403 0.13824 0.13925 0.14117
Eigenvalues --- 0.14222 0.14348 0.14350 0.14388 0.15053
Eigenvalues --- 0.15218 0.15394 0.18031 0.18136 0.21541
RFO step: Lambda=-2.14097774D-01 EMin= 2.30000101D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.402
Iteration 1 RMS(Cart)= 0.02218878 RMS(Int)= 0.00031836
Iteration 2 RMS(Cart)= 0.00028175 RMS(Int)= 0.00012453
Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012453
ClnCor: largest displacement from symmetrization is 8.89D-11 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.96240 -0.07298 0.00000 -0.08210 -0.08206 3.88034
R2 4.59238 -0.03949 0.00000 -0.05718 -0.05721 4.53516
R3 3.96240 -0.07295 0.00000 -0.08207 -0.08203 3.88038
R4 4.59238 -0.03951 0.00000 -0.05720 -0.05723 4.53515
R5 4.59238 -0.03949 0.00000 -0.05718 -0.05721 4.53516
R6 3.96240 -0.07298 0.00000 -0.08210 -0.08206 3.88034
R7 4.59238 -0.03951 0.00000 -0.05720 -0.05723 4.53515
R8 3.96240 -0.07295 0.00000 -0.08207 -0.08203 3.88038
R9 4.59113 -0.04598 0.00000 -0.06364 -0.06365 4.52748
R10 3.96147 -0.06622 0.00000 -0.07636 -0.07636 3.88511
R11 3.96147 -0.06622 0.00000 -0.07636 -0.07636 3.88511
R12 4.59113 -0.04598 0.00000 -0.06364 -0.06365 4.52748
R13 3.96240 -0.06635 0.00000 -0.07654 -0.07654 3.88587
R14 4.59238 -0.04599 0.00000 -0.06368 -0.06368 4.52869
R15 4.59238 -0.04599 0.00000 -0.06368 -0.06368 4.52869
R16 3.96240 -0.06635 0.00000 -0.07654 -0.07654 3.88587
A1 1.23796 0.01101 0.00000 0.01026 0.01006 1.24802
A2 1.81741 0.02425 0.00000 0.02876 0.02895 1.84636
A3 1.23929 0.01132 0.00000 0.01771 0.01776 1.25705
A4 1.23929 0.01132 0.00000 0.01771 0.01777 1.25705
A5 2.02336 0.02103 0.00000 0.02763 0.02762 2.05098
A6 1.23796 0.01100 0.00000 0.01025 0.01005 1.24801
A7 1.23796 0.01101 0.00000 0.01026 0.01006 1.24802
A8 2.02336 0.02103 0.00000 0.02763 0.02762 2.05098
A9 1.23929 0.01132 0.00000 0.01771 0.01777 1.25705
A10 1.23929 0.01132 0.00000 0.01771 0.01776 1.25705
A11 1.81741 0.02425 0.00000 0.02876 0.02895 1.84636
A12 1.23796 0.01100 0.00000 0.01025 0.01005 1.24801
A13 1.23834 0.01072 0.00000 0.01661 0.01674 1.25508
A14 1.23834 0.01129 0.00000 0.01068 0.01050 1.24884
A15 1.69720 0.01279 0.00000 0.01740 0.01728 1.71448
A16 2.10886 0.02795 0.00000 0.03366 0.03389 2.14276
A17 1.23834 0.01129 0.00000 0.01068 0.01050 1.24884
A18 1.23834 0.01072 0.00000 0.01661 0.01674 1.25508
A19 1.23796 0.01131 0.00000 0.01071 0.01053 1.24849
A20 1.23796 0.01073 0.00000 0.01661 0.01675 1.25471
A21 2.10803 0.02796 0.00000 0.03368 0.03391 2.14194
A22 1.69658 0.01282 0.00000 0.01743 0.01732 1.71389
A23 1.23796 0.01073 0.00000 0.01661 0.01675 1.25471
A24 1.23796 0.01131 0.00000 0.01071 0.01053 1.24849
A25 1.90363 -0.01333 0.00000 -0.01248 -0.01262 1.89101
A26 1.90363 -0.00900 0.00000 -0.00849 -0.00862 1.89500
A27 1.90363 -0.00900 0.00000 -0.00849 -0.00862 1.89500
A28 1.90363 -0.01333 0.00000 -0.01248 -0.01262 1.89101
A29 1.90351 -0.00897 0.00000 -0.00846 -0.00860 1.89491
A30 1.90338 -0.01333 0.00000 -0.01249 -0.01262 1.89075
A31 1.90338 -0.01333 0.00000 -0.01249 -0.01262 1.89075
A32 1.90351 -0.00897 0.00000 -0.00846 -0.00860 1.89491
D1 0.00000 0.01787 0.00000 0.02449 0.02448 0.02448
D2 -1.11282 0.01224 0.00000 0.01415 0.01405 -1.09877
D3 -2.22471 0.00682 0.00000 0.00900 0.00886 -2.21585
D4 0.00000 -0.02072 0.00000 -0.02839 -0.02849 -0.02849
D5 1.97377 -0.00377 0.00000 -0.00906 -0.00885 1.96493
D6 0.98723 -0.01217 0.00000 -0.01679 -0.01671 0.97052
D7 -1.11252 0.01225 0.00000 0.01416 0.01406 -1.09846
D8 -2.22441 0.00681 0.00000 0.00900 0.00886 -2.21555
D9 0.00030 0.01787 0.00000 0.02449 0.02448 0.02478
D10 1.97342 -0.00376 0.00000 -0.00906 -0.00884 1.96459
D11 0.98688 -0.01216 0.00000 -0.01678 -0.01671 0.97018
D12 -0.00035 -0.02071 0.00000 -0.02839 -0.02849 -0.02883
D13 0.00000 -0.02072 0.00000 -0.02839 -0.02849 -0.02849
D14 0.98723 -0.01217 0.00000 -0.01679 -0.01671 0.97052
D15 1.97377 -0.00377 0.00000 -0.00906 -0.00885 1.96493
D16 0.00000 0.01787 0.00000 0.02449 0.02448 0.02448
D17 -2.22471 0.00682 0.00000 0.00900 0.00886 -2.21585
D18 -1.11282 0.01224 0.00000 0.01415 0.01405 -1.09877
D19 0.98688 -0.01216 0.00000 -0.01678 -0.01671 0.97018
D20 1.97342 -0.00376 0.00000 -0.00906 -0.00884 1.96459
D21 -0.00035 -0.02071 0.00000 -0.02839 -0.02849 -0.02883
D22 -2.22441 0.00681 0.00000 0.00900 0.00886 -2.21555
D23 -1.11252 0.01225 0.00000 0.01416 0.01406 -1.09846
D24 0.00030 0.01787 0.00000 0.02449 0.02448 0.02478
D25 2.33579 -0.00131 0.00000 -0.00565 -0.00551 2.33028
D26 -0.00035 -0.02072 0.00000 -0.02839 -0.02857 -0.02891
D27 1.16772 -0.01125 0.00000 -0.01462 -0.01454 1.15318
D28 -1.83383 0.01309 0.00000 0.01679 0.01669 -1.81715
D29 -0.91677 0.01561 0.00000 0.01930 0.01919 -0.89758
D30 0.00030 0.01787 0.00000 0.02449 0.02440 0.02470
D31 0.00030 0.01787 0.00000 0.02449 0.02440 0.02470
D32 -0.91677 0.01561 0.00000 0.01930 0.01919 -0.89758
D33 -1.83383 0.01309 0.00000 0.01679 0.01669 -1.81715
D34 1.16772 -0.01125 0.00000 -0.01462 -0.01454 1.15318
D35 -0.00035 -0.02072 0.00000 -0.02839 -0.02857 -0.02891
D36 2.33579 -0.00131 0.00000 -0.00565 -0.00551 2.33028
D37 0.00000 0.01787 0.00000 0.02449 0.02441 0.02441
D38 -1.83376 0.01307 0.00000 0.01677 0.01667 -1.81709
D39 -0.91688 0.01561 0.00000 0.01930 0.01918 -0.89770
D40 0.00000 -0.02072 0.00000 -0.02839 -0.02856 -0.02856
D41 1.16782 -0.01125 0.00000 -0.01463 -0.01454 1.15328
D42 2.33564 -0.00131 0.00000 -0.00565 -0.00551 2.33013
D43 2.33564 -0.00131 0.00000 -0.00565 -0.00551 2.33013
D44 1.16782 -0.01125 0.00000 -0.01463 -0.01454 1.15328
D45 0.00000 -0.02072 0.00000 -0.02839 -0.02856 -0.02856
D46 -0.91688 0.01561 0.00000 0.01930 0.01918 -0.89770
D47 -1.83376 0.01307 0.00000 0.01677 0.01667 -1.81709
D48 0.00000 0.01787 0.00000 0.02449 0.02441 0.02441
Item Value Threshold Converged?
Maximum Force 0.072978 0.000450 NO
RMS Force 0.027026 0.000300 NO
Maximum Displacement 0.092684 0.001800 NO
RMS Displacement 0.022295 0.001200 NO
Predicted change in Energy=-8.028825D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.684872 0.038880 10.570015
2 40 0 7.253128 3.607120 10.570015
3 40 0 5.469000 1.823000 7.976990
4 40 0 5.469000 1.823000 13.163954
5 8 0 5.472077 3.627754 12.178423
6 8 0 7.280367 1.827977 11.594863
7 8 0 3.657633 1.818023 11.594863
8 8 0 5.465923 0.018246 12.178423
9 8 0 5.464015 0.011660 9.545132
10 8 0 7.273802 1.826092 8.961596
11 8 0 3.664198 1.819908 8.961596
12 8 0 5.473985 3.634340 9.545132
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 5.046265 0.000000
3 Zr 3.618007 3.618007 0.000000
4 Zr 3.618662 3.618662 5.186963 0.000000
5 O 4.319849 2.399905 4.572656 2.056311 0.000000
6 O 4.144727 2.053389 4.045995 2.396481 2.617184
7 O 2.053389 4.144727 4.045995 2.396481 2.628283
8 O 2.399905 4.319849 4.572656 2.056311 3.609512
9 O 2.053406 4.144713 2.395839 4.046832 4.473301
10 O 4.319903 2.399896 2.055911 4.573525 4.103678
11 O 2.399896 4.319903 2.055911 4.573525 4.109100
12 O 4.144713 2.053406 2.395839 4.046832 2.633300
6 7 8 9 10
6 O 0.000000
7 O 3.622747 0.000000
8 O 2.628283 2.617184 0.000000
9 O 3.286265 3.275265 2.633300 0.000000
10 O 2.633275 4.473347 4.109100 2.628308 0.000000
11 O 4.473347 2.633275 4.103678 2.617178 3.609610
12 O 3.275265 3.286265 4.473301 3.622694 2.617178
11 12
11 O 0.000000
12 O 2.628308 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 0.000000 2.523133 -0.000160
2 40 0 0.000000 -2.523133 -0.000160
3 40 0 0.000000 0.000000 -2.593185
4 40 0 0.000000 0.000000 2.593779
5 8 0 1.273981 -1.278326 1.608248
6 8 0 -1.277308 -1.284352 1.024688
7 8 0 1.277308 1.284352 1.024688
8 8 0 -1.273981 1.278326 1.608248
9 8 0 -1.277289 1.284333 -1.025043
10 8 0 -1.273999 -1.278377 -1.608579
11 8 0 1.273999 1.278377 -1.608579
12 8 0 1.277289 -1.284333 -1.025043
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3233365 0.3062236 0.1806910
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 968.7931852345 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5796.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A)
(A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B)
(A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B)
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
(B) (A) (A) (B) (B) (A) (A) (B)
Virtual (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
(B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A)
(B) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A)
(A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A)
(B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
(B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A)
(A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 40.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number 40.
SCF Done: E(RB3LYP) = -785.239299439 A.U. after 18 cycles
Convg = 0.7034D-08 -V/T = 2.2119
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5796.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 40 0.131780803 0.131808548 0.000010157
2 40 -0.131780803 -0.131808548 0.000010157
3 40 0.000000000 0.000000000 0.178739575
4 40 0.000000000 0.000000000 -0.178969235
5 8 0.044683338 -0.022954429 0.037803202
6 8 -0.004588609 0.064665484 0.020286046
7 8 0.004588609 -0.064665484 0.020286046
8 8 -0.044683338 0.022954429 0.037803202
9 8 -0.064653631 0.004607693 -0.020278504
10 8 -0.022865407 0.044697257 -0.037706071
11 8 0.022865407 -0.044697257 -0.037706071
12 8 0.064653631 -0.004607693 -0.020278504
-------------------------------------------------------------------
Cartesian Forces: Max 0.178969235 RMS 0.068252121
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.062920391 RMS 0.024275284
Search for a local minimum.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.21D-02 DEPred=-8.03D-02 R= 1.02D+00
SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8247D-01
Trust test= 1.02D+00 RLast= 3.27D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.04480826 RMS(Int)= 0.00143783
Iteration 2 RMS(Cart)= 0.00114007 RMS(Int)= 0.00076606
Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00076606
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076606
ClnCor: largest displacement from symmetrization is 5.42D-10 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.88034 -0.06292 -0.16412 0.00000 -0.16383 3.71652
R2 4.53516 -0.03637 -0.11442 0.00000 -0.11466 4.42050
R3 3.88038 -0.06289 -0.16405 0.00000 -0.16376 3.71662
R4 4.53515 -0.03639 -0.11446 0.00000 -0.11469 4.42045
R5 4.53516 -0.03637 -0.11442 0.00000 -0.11466 4.42050
R6 3.88034 -0.06292 -0.16412 0.00000 -0.16383 3.71652
R7 4.53515 -0.03639 -0.11446 0.00000 -0.11469 4.42045
R8 3.88038 -0.06289 -0.16405 0.00000 -0.16376 3.71662
R9 4.52748 -0.04305 -0.12729 0.00000 -0.12733 4.40015
R10 3.88511 -0.05591 -0.15272 0.00000 -0.15270 3.73241
R11 3.88511 -0.05591 -0.15272 0.00000 -0.15270 3.73241
R12 4.52748 -0.04305 -0.12729 0.00000 -0.12733 4.40015
R13 3.88587 -0.05605 -0.15307 0.00000 -0.15305 3.73281
R14 4.52869 -0.04307 -0.12737 0.00000 -0.12740 4.40130
R15 4.52869 -0.04307 -0.12737 0.00000 -0.12740 4.40130
R16 3.88587 -0.05605 -0.15307 0.00000 -0.15305 3.73281
A1 1.24802 0.00941 0.02011 0.00000 0.01883 1.26685
A2 1.84636 0.02327 0.05790 0.00000 0.05905 1.90541
A3 1.25705 0.01207 0.03552 0.00000 0.03584 1.29289
A4 1.25705 0.01208 0.03553 0.00000 0.03584 1.29290
A5 2.05098 0.02091 0.05523 0.00000 0.05505 2.10603
A6 1.24801 0.00941 0.02010 0.00000 0.01882 1.26684
A7 1.24802 0.00941 0.02011 0.00000 0.01883 1.26685
A8 2.05098 0.02091 0.05523 0.00000 0.05505 2.10603
A9 1.25705 0.01208 0.03553 0.00000 0.03584 1.29290
A10 1.25705 0.01207 0.03552 0.00000 0.03584 1.29289
A11 1.84636 0.02327 0.05790 0.00000 0.05905 1.90541
A12 1.24801 0.00941 0.02010 0.00000 0.01882 1.26684
A13 1.25508 0.01106 0.03348 0.00000 0.03430 1.28938
A14 1.24884 0.00973 0.02100 0.00000 0.01985 1.26868
A15 1.71448 0.01258 0.03457 0.00000 0.03381 1.74829
A16 2.14276 0.02643 0.06779 0.00000 0.06921 2.21196
A17 1.24884 0.00973 0.02100 0.00000 0.01985 1.26868
A18 1.25508 0.01106 0.03348 0.00000 0.03430 1.28938
A19 1.24849 0.00975 0.02105 0.00000 0.01990 1.26839
A20 1.25471 0.01107 0.03349 0.00000 0.03432 1.28903
A21 2.14194 0.02645 0.06782 0.00000 0.06924 2.21119
A22 1.71389 0.01261 0.03463 0.00000 0.03388 1.74778
A23 1.25471 0.01107 0.03349 0.00000 0.03432 1.28903
A24 1.24849 0.00975 0.02105 0.00000 0.01990 1.26839
A25 1.89101 -0.01231 -0.02523 0.00000 -0.02603 1.86498
A26 1.89500 -0.00781 -0.01725 0.00000 -0.01806 1.87694
A27 1.89500 -0.00781 -0.01725 0.00000 -0.01806 1.87694
A28 1.89101 -0.01231 -0.02523 0.00000 -0.02603 1.86498
A29 1.89491 -0.00778 -0.01720 0.00000 -0.01802 1.87689
A30 1.89075 -0.01232 -0.02525 0.00000 -0.02605 1.86470
A31 1.89075 -0.01232 -0.02525 0.00000 -0.02605 1.86470
A32 1.89491 -0.00778 -0.01720 0.00000 -0.01802 1.87689
D1 0.02448 0.01767 0.04895 0.00000 0.04877 0.07324
D2 -1.09877 0.01103 0.02810 0.00000 0.02746 -1.07131
D3 -2.21585 0.00609 0.01772 0.00000 0.01681 -2.19904
D4 -0.02849 -0.02066 -0.05698 0.00000 -0.05758 -0.08607
D5 1.96493 -0.00440 -0.01769 0.00000 -0.01636 1.94857
D6 0.97052 -0.01189 -0.03342 0.00000 -0.03296 0.93756
D7 -1.09846 0.01104 0.02812 0.00000 0.02747 -1.07099
D8 -2.21555 0.00608 0.01772 0.00000 0.01681 -2.19874
D9 0.02478 0.01766 0.04895 0.00000 0.04877 0.07355
D10 1.96459 -0.00439 -0.01768 0.00000 -0.01634 1.94825
D11 0.97018 -0.01189 -0.03341 0.00000 -0.03295 0.93723
D12 -0.02883 -0.02066 -0.05697 0.00000 -0.05757 -0.08641
D13 -0.02849 -0.02066 -0.05698 0.00000 -0.05758 -0.08607
D14 0.97052 -0.01189 -0.03342 0.00000 -0.03296 0.93756
D15 1.96493 -0.00440 -0.01769 0.00000 -0.01636 1.94857
D16 0.02448 0.01767 0.04895 0.00000 0.04877 0.07324
D17 -2.21585 0.00609 0.01772 0.00000 0.01681 -2.19904
D18 -1.09877 0.01103 0.02810 0.00000 0.02746 -1.07131
D19 0.97018 -0.01189 -0.03341 0.00000 -0.03295 0.93723
D20 1.96459 -0.00439 -0.01768 0.00000 -0.01634 1.94825
D21 -0.02883 -0.02066 -0.05697 0.00000 -0.05757 -0.08641
D22 -2.21555 0.00608 0.01772 0.00000 0.01681 -2.19874
D23 -1.09846 0.01104 0.02812 0.00000 0.02747 -1.07099
D24 0.02478 0.01766 0.04895 0.00000 0.04877 0.07355
D25 2.33028 -0.00248 -0.01102 0.00000 -0.01015 2.32014
D26 -0.02891 -0.02080 -0.05713 0.00000 -0.05817 -0.08709
D27 1.15318 -0.01112 -0.02908 0.00000 -0.02858 1.12461
D28 -1.81715 0.01223 0.03337 0.00000 0.03276 -1.78439
D29 -0.89758 0.01463 0.03838 0.00000 0.03768 -0.85989
D30 0.02470 0.01753 0.04881 0.00000 0.04821 0.07292
D31 0.02470 0.01753 0.04881 0.00000 0.04821 0.07292
D32 -0.89758 0.01463 0.03838 0.00000 0.03768 -0.85989
D33 -1.81715 0.01223 0.03337 0.00000 0.03276 -1.78439
D34 1.15318 -0.01112 -0.02908 0.00000 -0.02858 1.12461
D35 -0.02891 -0.02080 -0.05713 0.00000 -0.05817 -0.08709
D36 2.33028 -0.00248 -0.01102 0.00000 -0.01015 2.32014
D37 0.02441 0.01753 0.04881 0.00000 0.04821 0.07262
D38 -1.81709 0.01221 0.03334 0.00000 0.03272 -1.78437
D39 -0.89770 0.01463 0.03837 0.00000 0.03767 -0.86002
D40 -0.02856 -0.02080 -0.05713 0.00000 -0.05816 -0.08673
D41 1.15328 -0.01113 -0.02909 0.00000 -0.02858 1.12469
D42 2.33013 -0.00248 -0.01102 0.00000 -0.01014 2.31999
D43 2.33013 -0.00248 -0.01102 0.00000 -0.01014 2.31999
D44 1.15328 -0.01113 -0.02909 0.00000 -0.02858 1.12469
D45 -0.02856 -0.02080 -0.05713 0.00000 -0.05816 -0.08673
D46 -0.89770 0.01463 0.03837 0.00000 0.03767 -0.86002
D47 -1.81709 0.01221 0.03334 0.00000 0.03272 -1.78437
D48 0.02441 0.01753 0.04881 0.00000 0.04821 0.07262
Item Value Threshold Converged?
Maximum Force 0.062920 0.000450 NO
RMS Force 0.024275 0.000300 NO
Maximum Displacement 0.185421 0.001800 NO
RMS Displacement 0.045245 0.001200 NO
Predicted change in Energy=-1.383618D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.762451 0.116477 10.570043
2 40 0 7.175549 3.529523 10.570043
3 40 0 5.469000 1.823000 8.075001
4 40 0 5.469000 1.823000 13.065833
5 8 0 5.479215 3.588375 12.179696
6 8 0 7.254931 1.838419 11.570922
7 8 0 3.683069 1.807581 11.570922
8 8 0 5.458785 0.057625 12.179696
9 8 0 5.453560 0.037148 9.569064
10 8 0 7.234526 1.833261 8.960357
11 8 0 3.703474 1.812739 8.960357
12 8 0 5.484440 3.608852 9.569064
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 4.826812 0.000000
3 Zr 3.471277 3.471277 0.000000
4 Zr 3.471814 3.471814 4.990832 0.000000
5 O 4.194321 2.339229 4.468240 1.975320 0.000000
6 O 4.020479 1.966696 3.925716 2.329065 2.566343
7 O 1.966696 4.020479 3.925716 2.329065 2.601533
8 O 2.339229 4.194321 4.468240 1.975320 3.530808
9 O 1.966748 4.020433 2.328461 3.926436 4.407638
10 O 4.194489 2.339202 1.975106 4.469017 4.065179
11 O 2.339202 4.194489 1.975106 4.469017 4.082925
12 O 4.020433 1.966748 2.328461 3.926436 2.610717
6 7 8 9 10
6 O 0.000000
7 O 3.571995 0.000000
8 O 2.601533 2.566343 0.000000
9 O 3.239900 3.205699 2.610717 0.000000
10 O 2.610649 4.407783 4.082925 2.601613 0.000000
11 O 4.407783 2.610649 4.065179 2.566330 3.531111
12 O 3.205699 3.239900 4.407638 3.571838 2.566330
11 12
11 O 0.000000
12 O 2.601613 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 0.000000 2.413406 -0.000124
2 40 0 0.000000 -2.413406 -0.000124
3 40 0 0.000000 0.000000 -2.495166
4 40 0 0.000000 0.000000 2.495666
5 8 0 1.241095 -1.255522 1.609529
6 8 0 -1.251931 -1.273756 1.000755
7 8 0 1.251931 1.273756 1.000755
8 8 0 -1.241095 1.255522 1.609529
9 8 0 -1.251880 1.273696 -1.001103
10 8 0 -1.241150 -1.255681 -1.609810
11 8 0 1.241150 1.255681 -1.609810
12 8 0 1.251880 -1.273696 -1.001103
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3483469 0.3263911 0.1942627
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 996.3198775511 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5852.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A)
(A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B)
(A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A)
(B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
(B) (A) (A) (B) (B) (A) (A) (B)
Virtual (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
(B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A)
(B) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A)
(A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A)
(B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
(B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 40.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number 40.
SCF Done: E(RB3LYP) = -785.372161016 A.U. after 14 cycles
Convg = 0.5981D-08 -V/T = 2.2101
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5852.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 40 0.095045908 0.095079061 -0.000000783
2 40 -0.095045908 -0.095079061 -0.000000783
3 40 0.000000000 0.000000000 0.133685140
4 40 0.000000000 0.000000000 -0.133914799
5 8 0.041611947 -0.001073097 0.026441004
6 8 -0.003637437 0.041051124 0.029846655
7 8 0.003637437 -0.041051124 0.029846655
8 8 -0.041611947 0.001073097 0.026441004
9 8 -0.041037367 0.003650660 -0.029824478
10 8 -0.000976287 0.041626772 -0.026347569
11 8 0.000976287 -0.041626772 -0.026347569
12 8 0.041037367 -0.003650660 -0.029824478
-------------------------------------------------------------------
Cartesian Forces: Max 0.133914799 RMS 0.050559155
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.034928026 RMS 0.017175096
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
ITU= 0 1 0
Use linear search instead of GDIIS.
Linear search step of 0.795 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 1.32394.
Iteration 1 RMS(Cart)= 0.05899410 RMS(Int)= 0.00480785
Iteration 2 RMS(Cart)= 0.00420597 RMS(Int)= 0.00164866
Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00164864
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164864
ClnCor: largest displacement from symmetrization is 3.98D-13 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.71652 -0.03320 -0.21690 0.00000 -0.21616 3.50036
R2 4.42050 -0.02778 -0.15180 0.00000 -0.15239 4.26812
R3 3.71662 -0.03318 -0.21681 0.00000 -0.21607 3.50055
R4 4.42045 -0.02780 -0.15185 0.00000 -0.15243 4.26802
R5 4.42050 -0.02778 -0.15180 0.00000 -0.15239 4.26812
R6 3.71652 -0.03320 -0.21690 0.00000 -0.21616 3.50036
R7 4.42045 -0.02780 -0.15185 0.00000 -0.15243 4.26802
R8 3.71662 -0.03318 -0.21681 0.00000 -0.21607 3.50055
R9 4.40015 -0.03490 -0.16857 0.00000 -0.16869 4.23146
R10 3.73241 -0.02651 -0.20217 0.00000 -0.20206 3.53035
R11 3.73241 -0.02651 -0.20217 0.00000 -0.20206 3.53035
R12 4.40015 -0.03490 -0.16857 0.00000 -0.16869 4.23146
R13 3.73281 -0.02664 -0.20263 0.00000 -0.20252 3.53030
R14 4.40130 -0.03493 -0.16867 0.00000 -0.16878 4.23251
R15 4.40130 -0.03493 -0.16867 0.00000 -0.16878 4.23251
R16 3.73281 -0.02664 -0.20263 0.00000 -0.20252 3.53030
A1 1.26685 0.00566 0.02493 0.00000 0.02209 1.28894
A2 1.90541 0.01864 0.07818 0.00000 0.08066 1.98607
A3 1.29289 0.01306 0.04745 0.00000 0.04801 1.34090
A4 1.29290 0.01306 0.04746 0.00000 0.04802 1.34092
A5 2.10603 0.02073 0.07288 0.00000 0.07222 2.17825
A6 1.26684 0.00566 0.02492 0.00000 0.02208 1.28892
A7 1.26685 0.00566 0.02493 0.00000 0.02209 1.28894
A8 2.10603 0.02073 0.07288 0.00000 0.07222 2.17825
A9 1.29290 0.01306 0.04746 0.00000 0.04802 1.34092
A10 1.29289 0.01306 0.04745 0.00000 0.04801 1.34090
A11 1.90541 0.01864 0.07818 0.00000 0.08066 1.98607
A12 1.26684 0.00566 0.02492 0.00000 0.02208 1.28892
A13 1.28938 0.01197 0.04542 0.00000 0.04719 1.33658
A14 1.26868 0.00615 0.02628 0.00000 0.02372 1.29241
A15 1.74829 0.01282 0.04476 0.00000 0.04298 1.79127
A16 2.21196 0.02259 0.09162 0.00000 0.09459 2.30655
A17 1.26868 0.00615 0.02628 0.00000 0.02372 1.29241
A18 1.28938 0.01197 0.04542 0.00000 0.04719 1.33658
A19 1.26839 0.00617 0.02635 0.00000 0.02380 1.29219
A20 1.28903 0.01198 0.04543 0.00000 0.04721 1.33624
A21 2.21119 0.02261 0.09167 0.00000 0.09465 2.30583
A22 1.74778 0.01286 0.04486 0.00000 0.04308 1.79085
A23 1.28903 0.01198 0.04543 0.00000 0.04721 1.33624
A24 1.26839 0.00617 0.02635 0.00000 0.02380 1.29219
A25 1.86498 -0.00963 -0.03447 0.00000 -0.03601 1.82896
A26 1.87694 -0.00502 -0.02391 0.00000 -0.02550 1.85144
A27 1.87694 -0.00502 -0.02391 0.00000 -0.02550 1.85144
A28 1.86498 -0.00963 -0.03447 0.00000 -0.03601 1.82896
A29 1.87689 -0.00500 -0.02385 0.00000 -0.02545 1.85144
A30 1.86470 -0.00963 -0.03449 0.00000 -0.03604 1.82866
A31 1.86470 -0.00963 -0.03449 0.00000 -0.03604 1.82866
A32 1.87689 -0.00500 -0.02385 0.00000 -0.02545 1.85144
D1 0.07324 0.01713 0.06457 0.00000 0.06390 0.13714
D2 -1.07131 0.00822 0.03635 0.00000 0.03496 -1.03635
D3 -2.19904 0.00381 0.02226 0.00000 0.02028 -2.17877
D4 -0.08607 -0.01996 -0.07624 0.00000 -0.07755 -0.16362
D5 1.94857 -0.00764 -0.02165 0.00000 -0.01881 1.92976
D6 0.93756 -0.01213 -0.04364 0.00000 -0.04272 0.89484
D7 -1.07099 0.00822 0.03637 0.00000 0.03498 -1.03601
D8 -2.19874 0.00381 0.02226 0.00000 0.02029 -2.17845
D9 0.07355 0.01713 0.06457 0.00000 0.06391 0.13746
D10 1.94825 -0.00763 -0.02163 0.00000 -0.01879 1.92946
D11 0.93723 -0.01213 -0.04362 0.00000 -0.04270 0.89453
D12 -0.08641 -0.01995 -0.07622 0.00000 -0.07753 -0.16394
D13 -0.08607 -0.01996 -0.07624 0.00000 -0.07755 -0.16362
D14 0.93756 -0.01213 -0.04364 0.00000 -0.04272 0.89484
D15 1.94857 -0.00764 -0.02165 0.00000 -0.01881 1.92976
D16 0.07324 0.01713 0.06457 0.00000 0.06390 0.13714
D17 -2.19904 0.00381 0.02226 0.00000 0.02028 -2.17877
D18 -1.07131 0.00822 0.03635 0.00000 0.03496 -1.03635
D19 0.93723 -0.01213 -0.04362 0.00000 -0.04270 0.89453
D20 1.94825 -0.00763 -0.02163 0.00000 -0.01879 1.92946
D21 -0.08641 -0.01995 -0.07622 0.00000 -0.07753 -0.16394
D22 -2.19874 0.00381 0.02226 0.00000 0.02029 -2.17845
D23 -1.07099 0.00822 0.03637 0.00000 0.03498 -1.03601
D24 0.07355 0.01713 0.06457 0.00000 0.06391 0.13746
D25 2.32014 -0.00507 -0.01343 0.00000 -0.01159 2.30854
D26 -0.08709 -0.02035 -0.07702 0.00000 -0.07917 -0.16625
D27 1.12461 -0.01052 -0.03783 0.00000 -0.03675 1.08786
D28 -1.78439 0.00972 0.04337 0.00000 0.04207 -1.74232
D29 -0.85989 0.01217 0.04989 0.00000 0.04847 -0.81142
D30 0.07292 0.01674 0.06383 0.00000 0.06238 0.13529
D31 0.07292 0.01674 0.06383 0.00000 0.06238 0.13529
D32 -0.85989 0.01217 0.04989 0.00000 0.04847 -0.81142
D33 -1.78439 0.00972 0.04337 0.00000 0.04207 -1.74232
D34 1.12461 -0.01052 -0.03783 0.00000 -0.03675 1.08786
D35 -0.08709 -0.02035 -0.07702 0.00000 -0.07917 -0.16625
D36 2.32014 -0.00507 -0.01343 0.00000 -0.01159 2.30854
D37 0.07262 0.01674 0.06383 0.00000 0.06238 0.13500
D38 -1.78437 0.00970 0.04332 0.00000 0.04201 -1.74236
D39 -0.86002 0.01216 0.04988 0.00000 0.04845 -0.81157
D40 -0.08673 -0.02036 -0.07701 0.00000 -0.07916 -0.16589
D41 1.12469 -0.01053 -0.03784 0.00000 -0.03676 1.08793
D42 2.31999 -0.00507 -0.01343 0.00000 -0.01158 2.30841
D43 2.31999 -0.00507 -0.01343 0.00000 -0.01158 2.30841
D44 1.12469 -0.01053 -0.03784 0.00000 -0.03676 1.08793
D45 -0.08673 -0.02036 -0.07701 0.00000 -0.07916 -0.16589
D46 -0.86002 0.01216 0.04988 0.00000 0.04845 -0.81157
D47 -1.78437 0.00970 0.04332 0.00000 0.04201 -1.74236
D48 0.07262 0.01674 0.06383 0.00000 0.06238 0.13500
Item Value Threshold Converged?
Maximum Force 0.034928 0.000450 NO
RMS Force 0.017175 0.000300 NO
Maximum Displacement 0.245204 0.001800 NO
RMS Displacement 0.061308 0.001200 NO
Predicted change in Energy=-9.822691D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.864642 0.218698 10.570076
2 40 0 7.073358 3.427302 10.570076
3 40 0 5.469000 1.823000 8.204618
4 40 0 5.469000 1.823000 12.936077
5 8 0 5.490507 3.530264 12.177936
6 8 0 7.216809 1.853193 11.535816
7 8 0 3.721191 1.792807 11.535816
8 8 0 5.447493 0.115736 12.177936
9 8 0 5.438772 0.075333 9.604166
10 8 0 7.176562 1.844597 8.962159
11 8 0 3.761438 1.801403 8.962159
12 8 0 5.499228 3.570667 9.604166
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 4.537730 0.000000
3 Zr 3.277673 3.277673 0.000000
4 Zr 3.278065 3.278065 4.731458 0.000000
5 O 4.024316 2.258590 4.324635 1.868152 0.000000
6 O 3.852434 1.852310 3.761997 2.239750 2.490985
7 O 1.852310 3.852434 3.761997 2.239750 2.561553
8 O 2.258590 4.024316 4.324635 1.868152 3.414800
9 O 1.852409 3.852344 2.239194 3.762563 4.308540
10 O 4.024644 2.258540 1.868182 4.325304 4.003183
11 O 2.258540 4.024644 1.868182 4.325304 4.039785
12 O 3.852344 1.852409 2.239194 3.762563 2.574101
6 7 8 9 10
6 O 0.000000
7 O 3.496140 0.000000
8 O 2.561553 2.490985 0.000000
9 O 3.170721 3.103397 2.574101 0.000000
10 O 2.573986 4.308826 4.039785 2.561715 0.000000
11 O 4.308826 2.573986 4.003183 2.490973 3.415398
12 O 3.103397 3.170721 4.308540 3.495858 2.490973
11 12
11 O 0.000000
12 O 2.561715 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 0.000000 2.268865 -0.000081
2 40 0 0.000000 -2.268865 -0.000081
3 40 0 0.000000 0.000000 -2.365538
4 40 0 0.000000 0.000000 2.365920
5 8 0 1.192032 -1.222405 1.607779
6 8 0 -1.214516 -1.257258 0.965659
7 8 0 1.214516 1.257258 0.965659
8 8 0 -1.192032 1.222405 1.607779
9 8 0 -1.214435 1.257141 -0.965990
10 8 0 -1.192136 -1.222721 -1.607998
11 8 0 1.192136 1.222721 -1.607998
12 8 0 1.214435 -1.257141 -0.965990
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3864798 0.3567286 0.2147096
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 1036.7239252208 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1549 LenP2D= 5942.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A)
(A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B)
(A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A)
(B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B)
(B) (A) (A) (B) (B) (A) (A) (B)
Virtual (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B)
(A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
(B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A)
(B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B)
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
(B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B)
(B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (B) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 40.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number 40.
SCF Done: E(RB3LYP) = -785.447296283 A.U. after 13 cycles
Convg = 0.8484D-08 -V/T = 2.2065
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1549 LenP2D= 5942.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 40 0.018565760 0.018574648 -0.000026153
2 40 -0.018565760 -0.018574648 -0.000026153
3 40 0.000000000 0.000000000 0.042579778
4 40 0.000000000 0.000000000 -0.042702900
5 8 0.035445408 0.052502093 0.002894972
6 8 0.002953268 -0.015132668 0.055065884
7 8 -0.002953268 0.015132668 0.055065884
8 8 -0.035445408 -0.052502093 0.002894972
9 8 0.015126364 -0.002945496 -0.055013373
10 8 0.052533941 0.035459190 -0.002859768
11 8 -0.052533941 -0.035459190 -0.002859768
12 8 -0.015126364 0.002945496 -0.055013373
-------------------------------------------------------------------
Cartesian Forces: Max 0.055065884 RMS 0.030811698
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.039227634 RMS 0.015512314
Search for a local minimum.
Step number 4 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
ITU= 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00272 0.02621 0.02670 0.04185 0.04930
Eigenvalues --- 0.05098 0.05479 0.05711 0.05989 0.06849
Eigenvalues --- 0.07334 0.07575 0.07800 0.08898 0.08901
Eigenvalues --- 0.08910 0.09730 0.13639 0.13874 0.14104
Eigenvalues --- 0.14152 0.14454 0.14458 0.14994 0.15105
Eigenvalues --- 0.15349 0.17655 0.17872 0.21071 0.31594
RFO step: Lambda=-9.91145348D-02 EMin= 2.72149669D-03
Quartic linear search produced a step of -0.02194.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.945
Iteration 1 RMS(Cart)= 0.05582827 RMS(Int)= 0.00282303
Iteration 2 RMS(Cart)= 0.00215082 RMS(Int)= 0.00153664
Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00153664
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153664
ClnCor: largest displacement from symmetrization is 5.42D-12 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.50036 0.03495 0.00474 0.07607 0.08087 3.58123
R2 4.26812 -0.01087 0.00334 -0.10127 -0.09789 4.17023
R3 3.50055 0.03494 0.00474 0.07606 0.08085 3.58140
R4 4.26802 -0.01088 0.00334 -0.10131 -0.09793 4.17009
R5 4.26812 -0.01087 0.00334 -0.10127 -0.09789 4.17023
R6 3.50036 0.03495 0.00474 0.07607 0.08087 3.58123
R7 4.26802 -0.01088 0.00334 -0.10131 -0.09793 4.17009
R8 3.50055 0.03494 0.00474 0.07606 0.08085 3.58140
R9 4.23146 -0.01817 0.00370 -0.12499 -0.12121 4.11025
R10 3.53035 0.03923 0.00443 0.08586 0.09011 3.62046
R11 3.53035 0.03923 0.00443 0.08586 0.09011 3.62046
R12 4.23146 -0.01817 0.00370 -0.12499 -0.12121 4.11025
R13 3.53030 0.03917 0.00444 0.08562 0.08988 3.62018
R14 4.23251 -0.01820 0.00370 -0.12516 -0.12138 4.11113
R15 4.23251 -0.01820 0.00370 -0.12516 -0.12138 4.11113
R16 3.53030 0.03917 0.00444 0.08562 0.08988 3.62018
A1 1.28894 -0.00101 -0.00048 -0.00263 -0.00536 1.28357
A2 1.98607 0.00633 -0.00177 0.05034 0.04717 2.03324
A3 1.34090 0.01420 -0.00105 0.07768 0.07762 1.41852
A4 1.34092 0.01419 -0.00105 0.07761 0.07756 1.41848
A5 2.17825 0.02148 -0.00158 0.11062 0.11117 2.28943
A6 1.28892 -0.00101 -0.00048 -0.00263 -0.00535 1.28357
A7 1.28894 -0.00101 -0.00048 -0.00263 -0.00536 1.28357
A8 2.17825 0.02148 -0.00158 0.11062 0.11117 2.28943
A9 1.34092 0.01419 -0.00105 0.07761 0.07756 1.41848
A10 1.34090 0.01420 -0.00105 0.07768 0.07762 1.41852
A11 1.98607 0.00633 -0.00177 0.05034 0.04717 2.03324
A12 1.28892 -0.00101 -0.00048 -0.00263 -0.00535 1.28357
A13 1.33658 0.01151 -0.00104 0.06795 0.06746 1.40404
A14 1.29241 -0.00022 -0.00052 0.00062 -0.00241 1.29000
A15 1.79127 0.01520 -0.00094 0.07486 0.07579 1.86706
A16 2.30655 0.01081 -0.00208 0.07524 0.07194 2.37849
A17 1.29241 -0.00022 -0.00052 0.00062 -0.00241 1.29000
A18 1.33658 0.01151 -0.00104 0.06795 0.06746 1.40404
A19 1.29219 -0.00019 -0.00052 0.00071 -0.00232 1.28986
A20 1.33624 0.01151 -0.00104 0.06799 0.06750 1.40374
A21 2.30583 0.01083 -0.00208 0.07534 0.07205 2.37789
A22 1.79085 0.01523 -0.00095 0.07499 0.07592 1.86677
A23 1.33624 0.01151 -0.00104 0.06799 0.06750 1.40374
A24 1.29219 -0.00019 -0.00052 0.00071 -0.00232 1.28986
A25 1.82896 -0.00370 0.00079 -0.01816 -0.01891 1.81005
A26 1.85144 0.00016 0.00056 -0.00680 -0.00814 1.84330
A27 1.85144 0.00016 0.00056 -0.00680 -0.00814 1.84330
A28 1.82896 -0.00370 0.00079 -0.01816 -0.01891 1.81005
A29 1.85144 0.00017 0.00056 -0.00679 -0.00813 1.84331
A30 1.82866 -0.00369 0.00079 -0.01814 -0.01889 1.80977
A31 1.82866 -0.00369 0.00079 -0.01814 -0.01889 1.80977
A32 1.85144 0.00017 0.00056 -0.00679 -0.00813 1.84331
D1 0.13714 0.01606 -0.00140 0.08846 0.08948 0.22662
D2 -1.03635 0.00278 -0.00077 0.02191 0.02217 -1.01419
D3 -2.17877 -0.00153 -0.00044 0.00216 0.00175 -2.17701
D4 -0.16362 -0.01650 0.00170 -0.09647 -0.09210 -0.25573
D5 1.92976 -0.01557 0.00041 -0.07489 -0.07254 1.85723
D6 0.89484 -0.01289 0.00094 -0.06898 -0.06735 0.82748
D7 -1.03601 0.00276 -0.00077 0.02181 0.02206 -1.01395
D8 -2.17845 -0.00154 -0.00045 0.00211 0.00170 -2.17675
D9 0.13746 0.01606 -0.00140 0.08844 0.08946 0.22691
D10 1.92946 -0.01556 0.00041 -0.07484 -0.07249 1.85697
D11 0.89453 -0.01289 0.00094 -0.06898 -0.06735 0.82718
D12 -0.16394 -0.01649 0.00170 -0.09639 -0.09202 -0.25596
D13 -0.16362 -0.01650 0.00170 -0.09647 -0.09210 -0.25573
D14 0.89484 -0.01289 0.00094 -0.06898 -0.06735 0.82748
D15 1.92976 -0.01557 0.00041 -0.07489 -0.07254 1.85723
D16 0.13714 0.01606 -0.00140 0.08846 0.08948 0.22662
D17 -2.17877 -0.00153 -0.00044 0.00216 0.00175 -2.17701
D18 -1.03635 0.00278 -0.00077 0.02191 0.02217 -1.01419
D19 0.89453 -0.01289 0.00094 -0.06898 -0.06735 0.82718
D20 1.92946 -0.01556 0.00041 -0.07484 -0.07249 1.85697
D21 -0.16394 -0.01649 0.00170 -0.09639 -0.09202 -0.25596
D22 -2.17845 -0.00154 -0.00045 0.00211 0.00170 -2.17675
D23 -1.03601 0.00276 -0.00077 0.02181 0.02206 -1.01395
D24 0.13746 0.01606 -0.00140 0.08844 0.08946 0.22691
D25 2.30854 -0.01194 0.00025 -0.05510 -0.05302 2.25553
D26 -0.16625 -0.01715 0.00174 -0.09906 -0.09536 -0.26161
D27 1.08786 -0.01035 0.00081 -0.05275 -0.05068 1.03718
D28 -1.74232 0.00309 -0.00092 0.02995 0.02883 -1.71349
D29 -0.81142 0.00726 -0.00106 0.04664 0.04682 -0.76460
D30 0.13529 0.01548 -0.00137 0.08617 0.08672 0.22201
D31 0.13529 0.01548 -0.00137 0.08617 0.08672 0.22201
D32 -0.81142 0.00726 -0.00106 0.04664 0.04682 -0.76460
D33 -1.74232 0.00309 -0.00092 0.02995 0.02883 -1.71349
D34 1.08786 -0.01035 0.00081 -0.05275 -0.05068 1.03718
D35 -0.16625 -0.01715 0.00174 -0.09906 -0.09536 -0.26161
D36 2.30854 -0.01194 0.00025 -0.05510 -0.05302 2.25553
D37 0.13500 0.01548 -0.00137 0.08620 0.08675 0.22175
D38 -1.74236 0.00307 -0.00092 0.02989 0.02878 -1.71358
D39 -0.81157 0.00726 -0.00106 0.04663 0.04681 -0.76477
D40 -0.16589 -0.01716 0.00174 -0.09913 -0.09542 -0.26131
D41 1.08793 -0.01036 0.00081 -0.05280 -0.05073 1.03721
D42 2.30841 -0.01194 0.00025 -0.05512 -0.05304 2.25537
D43 2.30841 -0.01194 0.00025 -0.05512 -0.05304 2.25537
D44 1.08793 -0.01036 0.00081 -0.05280 -0.05073 1.03721
D45 -0.16589 -0.01716 0.00174 -0.09913 -0.09542 -0.26131
D46 -0.81157 0.00726 -0.00106 0.04663 0.04681 -0.76477
D47 -1.74236 0.00307 -0.00092 0.02989 0.02878 -1.71358
D48 0.13500 0.01548 -0.00137 0.08620 0.08675 0.22175
Item Value Threshold Converged?
Maximum Force 0.039228 0.000450 NO
RMS Force 0.015512 0.000300 NO
Maximum Displacement 0.173299 0.001800 NO
RMS Displacement 0.055929 0.001200 NO
Predicted change in Energy=-7.205121D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.880253 0.234345 10.570080
2 40 0 7.057747 3.411655 10.570080
3 40 0 5.469000 1.823000 8.226221
4 40 0 5.469000 1.823000 12.914353
5 8 0 5.582172 3.597131 12.200478
6 8 0 7.217230 1.841827 11.619665
7 8 0 3.720770 1.804173 11.619665
8 8 0 5.355828 0.048869 12.200478
9 8 0 5.450122 0.074958 9.520379
10 8 0 7.243481 1.936303 8.939611
11 8 0 3.694519 1.709697 8.939611
12 8 0 5.487878 3.571042 9.520379
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 4.493525 0.000000
3 Zr 3.246786 3.246786 0.000000
4 Zr 3.247084 3.247084 4.688132 0.000000
5 O 4.106465 2.206789 4.353742 1.915716 0.000000
6 O 3.849811 1.895105 3.817346 2.175518 2.468167
7 O 1.895105 3.849811 3.817346 2.175518 2.648936
8 O 2.206789 4.106465 4.353742 1.915716 3.555474
9 O 1.895195 3.849659 2.175052 3.817730 4.427874
10 O 4.106872 2.206716 1.915867 4.354331 4.018900
11 O 2.206716 4.106872 1.915867 4.354331 4.214131
12 O 3.849659 1.895195 2.175052 3.817730 2.681884
6 7 8 9 10
6 O 0.000000
7 O 3.496663 0.000000
8 O 2.648936 2.468167 0.000000
9 O 3.263664 3.223017 2.681884 0.000000
10 O 2.681848 4.428278 4.214131 2.649157 0.000000
11 O 4.428278 2.681848 4.018900 2.468158 3.556189
12 O 3.223017 3.263664 4.427874 3.496287 2.468158
11 12
11 O 0.000000
12 O 2.649157 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 0.000000 2.246763 -0.000060
2 40 0 0.000000 -2.246763 -0.000060
3 40 0 0.000000 0.000000 -2.343920
4 40 0 0.000000 0.000000 2.344212
5 8 0 1.174514 -1.334491 1.630338
6 8 0 -1.222836 -1.249533 1.049525
7 8 0 1.222836 1.249533 1.049525
8 8 0 -1.174514 1.334491 1.630338
9 8 0 -1.222739 1.249366 -1.049762
10 8 0 -1.174592 -1.334898 -1.630530
11 8 0 1.174592 1.334898 -1.630530
12 8 0 1.222739 -1.249366 -1.049762
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3871315 0.3577955 0.2150485
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 1028.2914241184 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5916.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B)
(A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
(A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B)
(B) (A) (A) (B) (A) (B) (A) (B)
Virtual (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A)
(A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A)
(A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B)
(A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
(B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
(B) (B) (A) (A) (B) (B) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 40.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number 40.
SCF Done: E(RB3LYP) = -785.527362291 A.U. after 12 cycles
Convg = 0.9511D-08 -V/T = 2.2077
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5916.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 40 0.027037417 0.027063970 -0.000023515
2 40 -0.027037417 -0.027063970 -0.000023515
3 40 0.000000000 0.000000000 0.051757597
4 40 0.000000000 0.000000000 -0.051829586
5 8 0.028099319 0.030722104 0.001372161
6 8 -0.002145276 -0.007915145 0.035792523
7 8 0.002145276 0.007915145 0.035792523
8 8 -0.028099319 -0.030722104 0.001372161
9 8 0.007930852 0.002139932 -0.035745425
10 8 0.030684771 0.028104710 -0.001359750
11 8 -0.030684771 -0.028104710 -0.001359750
12 8 -0.007930852 -0.002139932 -0.035745425
-------------------------------------------------------------------
Cartesian Forces: Max 0.051829586 RMS 0.023930697
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.019523684 RMS 0.010440138
Search for a local minimum.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5
DE= -8.01D-02 DEPred=-7.21D-02 R= 1.11D+00
SS= 1.41D+00 RLast= 6.77D-01 DXNew= 8.4853D-01 2.0305D+00
Trust test= 1.11D+00 RLast= 6.77D-01 DXMaxT set to 8.49D-01
ITU= 1 0 0 1 0
Use linear search instead of GDIIS.
Linear search step of 1.006 exceeds DXMaxT= 0.849 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.11155787 RMS(Int)= 0.01717654
Iteration 2 RMS(Cart)= 0.01204901 RMS(Int)= 0.00955081
Iteration 3 RMS(Cart)= 0.00005786 RMS(Int)= 0.00955062
Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00955062
ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.58123 0.01679 0.16174 0.00000 0.16091 3.74214
R2 4.17023 -0.01583 -0.19578 0.00000 -0.19446 3.97577
R3 3.58140 0.01678 0.16171 0.00000 0.16087 3.74227
R4 4.17009 -0.01584 -0.19587 0.00000 -0.19454 3.97554
R5 4.17023 -0.01583 -0.19578 0.00000 -0.19446 3.97577
R6 3.58123 0.01679 0.16174 0.00000 0.16091 3.74214
R7 4.17009 -0.01584 -0.19587 0.00000 -0.19454 3.97554
R8 3.58140 0.01678 0.16171 0.00000 0.16087 3.74227
R9 4.11025 -0.01950 -0.24242 0.00000 -0.24048 3.86978
R10 3.62046 0.01849 0.18022 0.00000 0.17767 3.79813
R11 3.62046 0.01849 0.18022 0.00000 0.17767 3.79813
R12 4.11025 -0.01950 -0.24242 0.00000 -0.24048 3.86978
R13 3.62018 0.01850 0.17976 0.00000 0.17722 3.79740
R14 4.11113 -0.01952 -0.24276 0.00000 -0.24080 3.87033
R15 4.11113 -0.01952 -0.24276 0.00000 -0.24080 3.87033
R16 3.62018 0.01850 0.17976 0.00000 0.17722 3.79740
A1 1.28357 0.00365 -0.01073 0.00000 -0.02519 1.25839
A2 2.03324 0.00566 0.09433 0.00000 0.08526 2.11850
A3 1.41852 0.00742 0.15524 0.00000 0.16178 1.58030
A4 1.41848 0.00741 0.15512 0.00000 0.16166 1.58013
A5 2.28943 0.01844 0.22234 0.00000 0.23379 2.52322
A6 1.28357 0.00364 -0.01070 0.00000 -0.02513 1.25844
A7 1.28357 0.00365 -0.01073 0.00000 -0.02519 1.25839
A8 2.28943 0.01844 0.22234 0.00000 0.23379 2.52322
A9 1.41848 0.00741 0.15512 0.00000 0.16166 1.58013
A10 1.41852 0.00742 0.15524 0.00000 0.16178 1.58030
A11 2.03324 0.00566 0.09433 0.00000 0.08526 2.11850
A12 1.28357 0.00364 -0.01070 0.00000 -0.02513 1.25844
A13 1.40404 0.00633 0.13492 0.00000 0.13793 1.54197
A14 1.29000 0.00400 -0.00482 0.00000 -0.02092 1.26908
A15 1.86706 0.01211 0.15158 0.00000 0.16274 2.02980
A16 2.37849 0.01169 0.14389 0.00000 0.13509 2.51359
A17 1.29000 0.00400 -0.00482 0.00000 -0.02092 1.26908
A18 1.40404 0.00633 0.13492 0.00000 0.13793 1.54197
A19 1.28986 0.00401 -0.00465 0.00000 -0.02078 1.26908
A20 1.40374 0.00633 0.13501 0.00000 0.13804 1.54178
A21 2.37789 0.01171 0.14411 0.00000 0.13534 2.51322
A22 1.86677 0.01212 0.15184 0.00000 0.16301 2.02978
A23 1.40374 0.00633 0.13501 0.00000 0.13804 1.54178
A24 1.28986 0.00401 -0.00465 0.00000 -0.02078 1.26908
A25 1.81005 -0.00734 -0.03783 0.00000 -0.04651 1.76353
A26 1.84330 -0.00576 -0.01629 0.00000 -0.02744 1.81585
A27 1.84330 -0.00576 -0.01629 0.00000 -0.02744 1.81585
A28 1.81005 -0.00734 -0.03783 0.00000 -0.04651 1.76353
A29 1.84331 -0.00576 -0.01625 0.00000 -0.02741 1.81591
A30 1.80977 -0.00733 -0.03778 0.00000 -0.04648 1.76329
A31 1.80977 -0.00733 -0.03778 0.00000 -0.04648 1.76329
A32 1.84331 -0.00576 -0.01625 0.00000 -0.02741 1.81591
D1 0.22662 0.01178 0.17896 0.00000 0.19202 0.41865
D2 -1.01419 0.00320 0.04433 0.00000 0.04863 -0.96555
D3 -2.17701 -0.00346 0.00351 0.00000 0.00270 -2.17431
D4 -0.25573 -0.01073 -0.18421 0.00000 -0.16622 -0.42195
D5 1.85723 -0.00903 -0.14508 0.00000 -0.13291 1.72432
D6 0.82748 -0.00976 -0.13470 0.00000 -0.13062 0.69686
D7 -1.01395 0.00318 0.04413 0.00000 0.04841 -0.96554
D8 -2.17675 -0.00348 0.00341 0.00000 0.00262 -2.17413
D9 0.22691 0.01177 0.17892 0.00000 0.19199 0.41890
D10 1.85697 -0.00902 -0.14498 0.00000 -0.13281 1.72416
D11 0.82718 -0.00977 -0.13470 0.00000 -0.13064 0.69654
D12 -0.25596 -0.01071 -0.18405 0.00000 -0.16606 -0.42203
D13 -0.25573 -0.01073 -0.18421 0.00000 -0.16622 -0.42195
D14 0.82748 -0.00976 -0.13470 0.00000 -0.13062 0.69686
D15 1.85723 -0.00903 -0.14508 0.00000 -0.13291 1.72432
D16 0.22662 0.01178 0.17896 0.00000 0.19202 0.41865
D17 -2.17701 -0.00346 0.00351 0.00000 0.00270 -2.17431
D18 -1.01419 0.00320 0.04433 0.00000 0.04863 -0.96555
D19 0.82718 -0.00977 -0.13470 0.00000 -0.13064 0.69654
D20 1.85697 -0.00902 -0.14498 0.00000 -0.13281 1.72416
D21 -0.25596 -0.01071 -0.18405 0.00000 -0.16606 -0.42203
D22 -2.17675 -0.00348 0.00341 0.00000 0.00262 -2.17413
D23 -1.01395 0.00318 0.04413 0.00000 0.04841 -0.96554
D24 0.22691 0.01177 0.17892 0.00000 0.19199 0.41890
D25 2.25553 -0.00400 -0.10603 0.00000 -0.09389 2.16163
D26 -0.26161 -0.01124 -0.19072 0.00000 -0.17660 -0.43822
D27 1.03718 -0.00726 -0.10135 0.00000 -0.09319 0.94399
D28 -1.71349 0.00179 0.05767 0.00000 0.05562 -1.65787
D29 -0.76460 0.00644 0.09363 0.00000 0.10031 -0.66430
D30 0.22201 0.01135 0.17343 0.00000 0.18382 0.40583
D31 0.22201 0.01135 0.17343 0.00000 0.18382 0.40583
D32 -0.76460 0.00644 0.09363 0.00000 0.10031 -0.66430
D33 -1.71349 0.00179 0.05767 0.00000 0.05562 -1.65787
D34 1.03718 -0.00726 -0.10135 0.00000 -0.09319 0.94399
D35 -0.26161 -0.01124 -0.19072 0.00000 -0.17660 -0.43822
D36 2.25553 -0.00400 -0.10603 0.00000 -0.09389 2.16163
D37 0.22175 0.01136 0.17351 0.00000 0.18391 0.40567
D38 -1.71358 0.00179 0.05756 0.00000 0.05550 -1.65808
D39 -0.76477 0.00645 0.09361 0.00000 0.10029 -0.66448
D40 -0.26131 -0.01125 -0.19085 0.00000 -0.17674 -0.43805
D41 1.03721 -0.00727 -0.10145 0.00000 -0.09328 0.94393
D42 2.25537 -0.00400 -0.10607 0.00000 -0.09390 2.16148
D43 2.25537 -0.00400 -0.10607 0.00000 -0.09390 2.16148
D44 1.03721 -0.00727 -0.10145 0.00000 -0.09328 0.94393
D45 -0.26131 -0.01125 -0.19085 0.00000 -0.17674 -0.43805
D46 -0.76477 0.00645 0.09361 0.00000 0.10029 -0.66448
D47 -1.71358 0.00179 0.05756 0.00000 0.05550 -1.65808
D48 0.22175 0.01136 0.17351 0.00000 0.18391 0.40567
Item Value Threshold Converged?
Maximum Force 0.019524 0.000450 NO
RMS Force 0.010440 0.000300 NO
Maximum Displacement 0.388992 0.001800 NO
RMS Displacement 0.112549 0.001200 NO
Predicted change in Energy=-7.747026D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.914453 0.268619 10.570081
2 40 0 7.023547 3.377381 10.570081
3 40 0 5.469000 1.823000 8.278669
4 40 0 5.469000 1.823000 12.861658
5 8 0 5.787944 3.707325 12.240639
6 8 0 7.208694 1.821372 11.780855
7 8 0 3.729306 1.824628 11.780855
8 8 0 5.150056 -0.061325 12.240639
9 8 0 5.470549 0.083546 9.359303
10 8 0 7.353781 2.142148 8.899458
11 8 0 3.584219 1.503852 8.899458
12 8 0 5.467451 3.562454 9.359303
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 4.396689 0.000000
3 Zr 3.175419 3.175419 0.000000
4 Zr 3.175538 3.175538 4.582989 0.000000
5 O 4.257397 2.103887 4.398819 2.009495 0.000000
6 O 3.837843 1.980257 3.910479 2.048090 2.405567
7 O 1.980257 3.837843 3.910479 2.048090 2.827355
8 O 2.103887 4.257397 4.398819 2.009495 3.822253
9 O 1.980322 3.837595 2.047797 3.910524 4.640540
10 O 4.257943 2.103768 2.009884 4.399238 4.008132
11 O 2.103768 4.257943 2.009884 4.399238 4.568938
12 O 3.837595 1.980322 2.047797 3.910524 2.902723
6 7 8 9 10
6 O 0.000000
7 O 3.479390 0.000000
8 O 2.827355 2.405567 0.000000
9 O 3.450377 3.453579 2.902723 0.000000
10 O 2.902826 4.641130 4.568938 2.827696 0.000000
11 O 4.641130 2.902826 4.008132 2.405612 3.823222
12 O 3.453579 3.450377 4.640540 3.478910 2.405612
11 12
11 O 0.000000
12 O 2.827696 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 0.000000 2.198344 -0.000024
2 40 0 0.000000 -2.198344 -0.000024
3 40 0 0.000000 0.000000 -2.291437
4 40 0 0.000000 0.000000 2.291553
5 8 0 1.106975 -1.557887 1.670533
6 8 0 -1.231235 -1.229064 1.210749
7 8 0 1.231235 1.229064 1.210749
8 8 0 -1.106975 1.557887 1.670533
9 8 0 -1.231141 1.228818 -1.210803
10 8 0 -1.106986 -1.558473 -1.670648
11 8 0 1.106986 1.558473 -1.670648
12 8 0 1.231141 -1.228818 -1.210803
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3898587 0.3630856 0.2162098
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 1016.5561189644 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1531 LenP2D= 5888.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A)
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B)
(A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
(A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B)
(B) (A) (A) (B) (B) (A) (A) (B)
Virtual (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B)
(A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A)
(A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A)
(B) (B) (A) (A) (A) (A) (B) (A) (A) (B) (B) (B)
(A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B)
(B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
(A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
(B) (B) (A) (B) (A) (A) (B) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 40.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number 40.
SCF Done: E(RB3LYP) = -785.603125614 A.U. after 14 cycles
Convg = 0.6646D-08 -V/T = 2.2087
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1531 LenP2D= 5888.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 40 0.019880446 0.019936901 -0.000005001
2 40 -0.019880446 -0.019936901 -0.000005001
3 40 0.000000000 0.000000000 0.029625443
4 40 0.000000000 0.000000000 -0.029624116
5 8 0.003213066 0.007774866 -0.006198085
6 8 -0.001597324 -0.010888463 -0.003309356
7 8 0.001597324 0.010888463 -0.003309356
8 8 -0.003213066 -0.007774866 -0.006198085
9 8 0.010930563 0.001587237 0.003319468
10 8 0.007675861 0.003207344 0.006192311
11 8 -0.007675861 -0.003207344 0.006192311
12 8 -0.010930563 -0.001587237 0.003319468
-------------------------------------------------------------------
Cartesian Forces: Max 0.029625443 RMS 0.010934543
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.016266612 RMS 0.007497532
Search for a local minimum.
Step number 6 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 5 6
ITU= 0 1 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00559 0.02738 0.02942 0.03444 0.03558
Eigenvalues --- 0.04456 0.04520 0.04538 0.06167 0.06817
Eigenvalues --- 0.07171 0.07729 0.08231 0.08473 0.08626
Eigenvalues --- 0.09005 0.09639 0.12720 0.13748 0.13865
Eigenvalues --- 0.13965 0.14104 0.14312 0.14502 0.14817
Eigenvalues --- 0.15039 0.16562 0.16736 0.19727 0.23784
RFO step: Lambda=-3.39875570D-02 EMin= 5.58600093D-03
Quartic linear search produced a step of 0.16369.
Iteration 1 RMS(Cart)= 0.06663028 RMS(Int)= 0.00306504
Iteration 2 RMS(Cart)= 0.00228039 RMS(Int)= 0.00179684
Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00179684
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00179684
ClnCor: largest displacement from symmetrization is 3.17D-10 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.74214 -0.00360 0.02634 -0.00263 0.02307 3.76522
R2 3.97577 -0.01626 -0.03183 -0.14735 -0.17865 3.79712
R3 3.74227 -0.00358 0.02633 -0.00255 0.02314 3.76541
R4 3.97554 -0.01627 -0.03184 -0.14744 -0.17876 3.79679
R5 3.97577 -0.01626 -0.03183 -0.14735 -0.17865 3.79712
R6 3.74214 -0.00360 0.02634 -0.00263 0.02307 3.76522
R7 3.97554 -0.01627 -0.03184 -0.14744 -0.17876 3.79679
R8 3.74227 -0.00358 0.02633 -0.00255 0.02314 3.76541
R9 3.86978 -0.00846 -0.03936 -0.08460 -0.12273 3.74704
R10 3.79813 -0.00390 0.02908 -0.00035 0.02763 3.82576
R11 3.79813 -0.00390 0.02908 -0.00035 0.02763 3.82576
R12 3.86978 -0.00846 -0.03936 -0.08460 -0.12273 3.74704
R13 3.79740 -0.00382 0.02901 0.00015 0.02805 3.82545
R14 3.87033 -0.00847 -0.03942 -0.08471 -0.12290 3.74743
R15 3.87033 -0.00847 -0.03942 -0.08471 -0.12290 3.74743
R16 3.79740 -0.00382 0.02901 0.00015 0.02805 3.82545
A1 1.25839 0.01257 -0.00412 0.06210 0.05641 1.31480
A2 2.11850 0.00118 0.01396 -0.02695 -0.01704 2.10146
A3 1.58030 -0.00654 0.02648 -0.03090 -0.00239 1.57790
A4 1.58013 -0.00654 0.02646 -0.03100 -0.00249 1.57764
A5 2.52322 0.01094 0.03827 0.07568 0.11771 2.64093
A6 1.25844 0.01256 -0.00411 0.06208 0.05641 1.31485
A7 1.25839 0.01257 -0.00412 0.06210 0.05641 1.31480
A8 2.52322 0.01094 0.03827 0.07568 0.11771 2.64093
A9 1.58013 -0.00654 0.02646 -0.03100 -0.00249 1.57764
A10 1.58030 -0.00654 0.02648 -0.03090 -0.00239 1.57790
A11 2.11850 0.00118 0.01396 -0.02695 -0.01704 2.10146
A12 1.25844 0.01256 -0.00411 0.06208 0.05641 1.31485
A13 1.54197 -0.00447 0.02258 -0.01891 0.00273 1.54470
A14 1.26908 0.01114 -0.00342 0.04908 0.04350 1.31257
A15 2.02980 0.00425 0.02664 0.00948 0.03878 2.06858
A16 2.51359 0.01008 0.02211 0.05074 0.07015 2.58374
A17 1.26908 0.01114 -0.00342 0.04908 0.04350 1.31257
A18 1.54197 -0.00447 0.02258 -0.01891 0.00273 1.54470
A19 1.26908 0.01114 -0.00340 0.04903 0.04346 1.31254
A20 1.54178 -0.00445 0.02260 -0.01882 0.00285 1.54463
A21 2.51322 0.01010 0.02215 0.05083 0.07027 2.58349
A22 2.02978 0.00424 0.02668 0.00953 0.03887 2.06866
A23 1.54178 -0.00445 0.02260 -0.01882 0.00285 1.54463
A24 1.26908 0.01114 -0.00340 0.04903 0.04346 1.31254
A25 1.76353 -0.01071 -0.00761 -0.04621 -0.05564 1.70789
A26 1.81585 -0.01389 -0.00449 -0.06833 -0.07404 1.74181
A27 1.81585 -0.01389 -0.00449 -0.06833 -0.07404 1.74181
A28 1.76353 -0.01071 -0.00761 -0.04621 -0.05564 1.70789
A29 1.81591 -0.01391 -0.00449 -0.06843 -0.07414 1.74177
A30 1.76329 -0.01068 -0.00761 -0.04606 -0.05549 1.70780
A31 1.76329 -0.01068 -0.00761 -0.04606 -0.05549 1.70780
A32 1.81591 -0.01391 -0.00449 -0.06843 -0.07414 1.74177
D1 0.41865 0.00040 0.03143 0.00466 0.03883 0.45748
D2 -0.96555 0.00055 0.00796 -0.01081 -0.00186 -0.96741
D3 -2.17431 -0.00992 0.00044 -0.07072 -0.07033 -2.24465
D4 -0.42195 -0.00050 -0.02721 0.00152 -0.02300 -0.44494
D5 1.72432 0.00075 -0.02176 -0.02787 -0.05000 1.67432
D6 0.69686 -0.00346 -0.02138 -0.03279 -0.05244 0.64442
D7 -0.96554 0.00054 0.00792 -0.01106 -0.00213 -0.96767
D8 -2.17413 -0.00994 0.00043 -0.07094 -0.07055 -2.24468
D9 0.41890 0.00039 0.03143 0.00451 0.03867 0.45758
D10 1.72416 0.00076 -0.02174 -0.02784 -0.04993 1.67423
D11 0.69654 -0.00348 -0.02138 -0.03298 -0.05264 0.64389
D12 -0.42203 -0.00049 -0.02718 0.00157 -0.02292 -0.44495
D13 -0.42195 -0.00050 -0.02721 0.00152 -0.02300 -0.44494
D14 0.69686 -0.00346 -0.02138 -0.03279 -0.05244 0.64442
D15 1.72432 0.00075 -0.02176 -0.02787 -0.05000 1.67432
D16 0.41865 0.00040 0.03143 0.00466 0.03883 0.45748
D17 -2.17431 -0.00992 0.00044 -0.07072 -0.07033 -2.24465
D18 -0.96555 0.00055 0.00796 -0.01081 -0.00186 -0.96741
D19 0.69654 -0.00348 -0.02138 -0.03298 -0.05264 0.64389
D20 1.72416 0.00076 -0.02174 -0.02784 -0.04993 1.67423
D21 -0.42203 -0.00049 -0.02718 0.00157 -0.02292 -0.44495
D22 -2.17413 -0.00994 0.00043 -0.07094 -0.07055 -2.24468
D23 -0.96554 0.00054 0.00792 -0.01106 -0.00213 -0.96767
D24 0.41890 0.00039 0.03143 0.00451 0.03867 0.45758
D25 2.16163 0.00932 -0.01537 0.05513 0.04083 2.20246
D26 -0.43822 0.00076 -0.02891 0.01035 -0.01593 -0.45414
D27 0.94399 -0.00003 -0.01525 0.01158 -0.00247 0.94152
D28 -1.65787 -0.00270 0.00910 0.00237 0.00999 -1.64788
D29 -0.66430 0.00211 0.01642 0.01890 0.03522 -0.62908
D30 0.40583 0.00125 0.03009 0.00965 0.04175 0.44757
D31 0.40583 0.00125 0.03009 0.00965 0.04175 0.44757
D32 -0.66430 0.00211 0.01642 0.01890 0.03522 -0.62908
D33 -1.65787 -0.00270 0.00910 0.00237 0.00999 -1.64788
D34 0.94399 -0.00003 -0.01525 0.01158 -0.00247 0.94152
D35 -0.43822 0.00076 -0.02891 0.01035 -0.01593 -0.45414
D36 2.16163 0.00932 -0.01537 0.05513 0.04083 2.20246
D37 0.40567 0.00126 0.03010 0.00970 0.04183 0.44749
D38 -1.65808 -0.00268 0.00908 0.00242 0.01001 -1.64807
D39 -0.66448 0.00212 0.01642 0.01893 0.03525 -0.62923
D40 -0.43805 0.00074 -0.02893 0.01023 -0.01607 -0.45413
D41 0.94393 -0.00003 -0.01527 0.01153 -0.00253 0.94140
D42 2.16148 0.00932 -0.01537 0.05507 0.04077 2.20225
D43 2.16148 0.00932 -0.01537 0.05507 0.04077 2.20225
D44 0.94393 -0.00003 -0.01527 0.01153 -0.00253 0.94140
D45 -0.43805 0.00074 -0.02893 0.01023 -0.01607 -0.45413
D46 -0.66448 0.00212 0.01642 0.01893 0.03525 -0.62923
D47 -1.65808 -0.00268 0.00908 0.00242 0.01001 -1.64807
D48 0.40567 0.00126 0.03010 0.00970 0.04183 0.44749
Item Value Threshold Converged?
Maximum Force 0.016267 0.000450 NO
RMS Force 0.007498 0.000300 NO
Maximum Displacement 0.210426 0.001800 NO
RMS Displacement 0.067352 0.001200 NO
Predicted change in Energy=-2.261035D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.969940 0.324155 10.570045
2 40 0 6.968060 3.321845 10.570045
3 40 0 5.469000 1.823000 8.389970
4 40 0 5.469000 1.823000 12.750306
5 8 0 5.855572 3.730252 12.192718
6 8 0 7.170322 1.719413 11.736759
7 8 0 3.767678 1.926587 11.736759
8 8 0 5.082428 -0.084252 12.192718
9 8 0 5.572606 0.121897 9.403479
10 8 0 7.376459 2.209692 8.947361
11 8 0 3.561541 1.436308 8.947361
12 8 0 5.365394 3.524103 9.403479
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 4.239678 0.000000
3 Zr 3.040797 3.040797 0.000000
4 Zr 3.040930 3.040930 4.360336 0.000000
5 O 4.217840 2.009352 4.271761 2.024340 0.000000
6 O 3.681089 1.992466 3.755826 1.983055 2.445392
7 O 1.992466 3.681089 3.755826 1.983055 2.796499
8 O 2.009352 4.217840 4.271761 2.024340 3.892067
9 O 1.992567 3.680739 1.982848 3.755761 4.569480
10 O 4.218142 2.009173 2.024504 4.272039 3.893269
11 O 2.009173 4.218142 2.024504 4.272039 4.588801
12 O 3.680739 1.992567 1.982848 3.755761 2.839476
6 7 8 9 10
6 O 0.000000
7 O 3.408946 0.000000
8 O 2.796499 2.445392 0.000000
9 O 3.247915 3.458160 2.839476 0.000000
10 O 2.839649 4.569922 4.588801 2.796572 0.000000
11 O 4.569922 2.839649 3.893269 2.445425 3.892521
12 O 3.458160 3.247915 4.569480 3.408511 2.445425
11 12
11 O 0.000000
12 O 2.796572 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 0.000000 2.119839 -0.000043
2 40 0 0.000000 -2.119839 -0.000043
3 40 0 0.000000 0.000000 -2.180118
4 40 0 0.000000 0.000000 2.180218
5 8 0 1.075399 -1.621901 1.622630
6 8 0 -1.276183 -1.129861 1.166671
7 8 0 1.276183 1.129861 1.166671
8 8 0 -1.075399 1.621901 1.622630
9 8 0 -1.276203 1.129510 -1.166609
10 8 0 -1.075228 -1.622286 -1.622727
11 8 0 1.075228 1.622286 -1.622727
12 8 0 1.276203 -1.129510 -1.166609
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4088221 0.3922596 0.2330870
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 1037.7733907194 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1539 LenP2D= 5938.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A)
(B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B)
(A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A)
(A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B)
(A) (B) (A) (B) (B) (A) (A) (B)
Virtual (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B)
(B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A)
(B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A)
(A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B)
(A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A)
(B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B)
(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B)
(B) (B) (A) (B) (A) (A) (B) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 40.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number 40.
SCF Done: E(RB3LYP) = -785.619019552 A.U. after 13 cycles
Convg = 0.2268D-08 -V/T = 2.2073
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1539 LenP2D= 5938.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 40 -0.014094428 -0.014100954 0.000031154
2 40 0.014094428 0.014100954 0.000031154
3 40 0.000000000 0.000000000 -0.016081372
4 40 0.000000000 0.000000000 0.016020748
5 8 -0.004099365 0.009349933 0.008279836
6 8 0.001855860 -0.008491476 -0.006687927
7 8 -0.001855860 0.008491476 -0.006687927
8 8 0.004099365 -0.009349933 0.008279836
9 8 0.008494645 -0.001875261 0.006707094
10 8 0.009333548 -0.004110040 -0.008299845
11 8 -0.009333548 0.004110040 -0.008299845
12 8 -0.008494645 0.001875261 0.006707094
-------------------------------------------------------------------
Cartesian Forces: Max 0.016081372 RMS 0.008305766
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.010199840 RMS 0.003965991
Search for a local minimum.
Step number 7 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7
DE= -1.59D-02 DEPred=-2.26D-02 R= 7.03D-01
SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7955D+00
Trust test= 7.03D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00
ITU= 1 0 1 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00601 0.02501 0.02599 0.02873 0.03159
Eigenvalues --- 0.04487 0.04641 0.04681 0.06778 0.07100
Eigenvalues --- 0.07709 0.07920 0.08403 0.08596 0.08692
Eigenvalues --- 0.09055 0.10683 0.12228 0.13738 0.13751
Eigenvalues --- 0.13846 0.14017 0.14234 0.14472 0.14856
Eigenvalues --- 0.14867 0.16432 0.16659 0.17609 0.29714
RFO step: Lambda=-8.63166490D-03 EMin= 6.00916932D-03
Quartic linear search produced a step of -0.15125.
Iteration 1 RMS(Cart)= 0.03811829 RMS(Int)= 0.00121014
Iteration 2 RMS(Cart)= 0.00106967 RMS(Int)= 0.00040794
Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00040794
ClnCor: largest displacement from symmetrization is 4.54D-12 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.76522 0.00669 -0.00349 0.02398 0.02062 3.78584
R2 3.79712 0.01017 0.02702 0.01322 0.04023 3.83735
R3 3.76541 0.00669 -0.00350 0.02406 0.02069 3.78610
R4 3.79679 0.01020 0.02704 0.01345 0.04048 3.83727
R5 3.79712 0.01017 0.02702 0.01322 0.04023 3.83735
R6 3.76522 0.00669 -0.00349 0.02398 0.02062 3.78584
R7 3.79679 0.01020 0.02704 0.01345 0.04048 3.83727
R8 3.76541 0.00669 -0.00350 0.02406 0.02069 3.78610
R9 3.74704 0.00864 0.01856 0.03532 0.05365 3.80069
R10 3.82576 0.00674 -0.00418 0.01831 0.01424 3.84000
R11 3.82576 0.00674 -0.00418 0.01831 0.01424 3.84000
R12 3.74704 0.00864 0.01856 0.03532 0.05365 3.80069
R13 3.82545 0.00675 -0.00424 0.01852 0.01439 3.83984
R14 3.74743 0.00861 0.01859 0.03499 0.05333 3.80076
R15 3.74743 0.00861 0.01859 0.03499 0.05333 3.80076
R16 3.82545 0.00675 -0.00424 0.01852 0.01439 3.83984
A1 1.31480 -0.00001 -0.00853 0.02266 0.01455 1.32935
A2 2.10146 -0.00552 0.00258 -0.05773 -0.05528 2.04618
A3 1.57790 -0.00126 0.00036 -0.01185 -0.01167 1.56623
A4 1.57764 -0.00126 0.00038 -0.01189 -0.01170 1.56594
A5 2.64093 -0.00018 -0.01780 0.04660 0.02806 2.66899
A6 1.31485 -0.00001 -0.00853 0.02261 0.01450 1.32935
A7 1.31480 -0.00001 -0.00853 0.02266 0.01455 1.32935
A8 2.64093 -0.00018 -0.01780 0.04660 0.02806 2.66899
A9 1.57764 -0.00126 0.00038 -0.01189 -0.01170 1.56594
A10 1.57790 -0.00126 0.00036 -0.01185 -0.01167 1.56623
A11 2.10146 -0.00552 0.00258 -0.05773 -0.05528 2.04618
A12 1.31485 -0.00001 -0.00853 0.02261 0.01450 1.32935
A13 1.54470 -0.00014 -0.00041 -0.00068 -0.00048 1.54422
A14 1.31257 0.00031 -0.00658 0.01934 0.01325 1.32582
A15 2.06858 -0.00475 -0.00587 -0.04667 -0.05361 2.01497
A16 2.58374 0.00261 -0.01061 0.05915 0.04841 2.63216
A17 1.31257 0.00031 -0.00658 0.01934 0.01325 1.32582
A18 1.54470 -0.00014 -0.00041 -0.00068 -0.00048 1.54422
A19 1.31254 0.00031 -0.00657 0.01934 0.01326 1.32580
A20 1.54463 -0.00014 -0.00043 -0.00061 -0.00043 1.54420
A21 2.58349 0.00262 -0.01063 0.05925 0.04850 2.63199
A22 2.06866 -0.00474 -0.00588 -0.04654 -0.05350 2.01516
A23 1.54463 -0.00014 -0.00043 -0.00061 -0.00043 1.54420
A24 1.31254 0.00031 -0.00657 0.01934 0.01326 1.32580
A25 1.70789 0.00038 0.00842 -0.01526 -0.00717 1.70072
A26 1.74181 0.00083 0.01120 -0.02453 -0.01367 1.72814
A27 1.74181 0.00083 0.01120 -0.02453 -0.01367 1.72814
A28 1.70789 0.00038 0.00842 -0.01526 -0.00717 1.70072
A29 1.74177 0.00083 0.01121 -0.02455 -0.01368 1.72809
A30 1.70780 0.00039 0.00839 -0.01515 -0.00709 1.70071
A31 1.70780 0.00039 0.00839 -0.01515 -0.00709 1.70071
A32 1.74177 0.00083 0.01121 -0.02455 -0.01368 1.72809
D1 0.45748 -0.00175 -0.00587 -0.00462 -0.01073 0.44675
D2 -0.96741 -0.00216 0.00028 -0.02477 -0.02387 -0.99128
D3 -2.24465 -0.00231 0.01064 -0.05384 -0.04271 -2.28736
D4 -0.44494 0.00149 0.00348 0.00131 0.00494 -0.44000
D5 1.67432 -0.00389 0.00756 -0.05885 -0.05134 1.62298
D6 0.64442 -0.00137 0.00793 -0.03592 -0.02801 0.61641
D7 -0.96767 -0.00216 0.00032 -0.02485 -0.02391 -0.99158
D8 -2.24468 -0.00232 0.01067 -0.05397 -0.04282 -2.28749
D9 0.45758 -0.00176 -0.00585 -0.00469 -0.01079 0.44679
D10 1.67423 -0.00389 0.00755 -0.05885 -0.05135 1.62288
D11 0.64389 -0.00138 0.00796 -0.03618 -0.02824 0.61565
D12 -0.44495 0.00149 0.00347 0.00131 0.00493 -0.44002
D13 -0.44494 0.00149 0.00348 0.00131 0.00494 -0.44000
D14 0.64442 -0.00137 0.00793 -0.03592 -0.02801 0.61641
D15 1.67432 -0.00389 0.00756 -0.05885 -0.05134 1.62298
D16 0.45748 -0.00175 -0.00587 -0.00462 -0.01073 0.44675
D17 -2.24465 -0.00231 0.01064 -0.05384 -0.04271 -2.28736
D18 -0.96741 -0.00216 0.00028 -0.02477 -0.02387 -0.99128
D19 0.64389 -0.00138 0.00796 -0.03618 -0.02824 0.61565
D20 1.67423 -0.00389 0.00755 -0.05885 -0.05135 1.62288
D21 -0.44495 0.00149 0.00347 0.00131 0.00493 -0.44002
D22 -2.24468 -0.00232 0.01067 -0.05397 -0.04282 -2.28749
D23 -0.96767 -0.00216 0.00032 -0.02485 -0.02391 -0.99158
D24 0.45758 -0.00176 -0.00585 -0.00469 -0.01079 0.44679
D25 2.20246 0.00431 -0.00618 0.06400 0.05722 2.25968
D26 -0.45414 0.00134 0.00241 0.00487 0.00728 -0.44687
D27 0.94152 0.00308 0.00037 0.03264 0.03255 0.97407
D28 -1.64788 0.00321 -0.00151 0.04996 0.04924 -1.59864
D29 -0.62908 0.00095 -0.00533 0.02997 0.02477 -0.60431
D30 0.44757 -0.00179 -0.00631 -0.00239 -0.00895 0.43863
D31 0.44757 -0.00179 -0.00631 -0.00239 -0.00895 0.43863
D32 -0.62908 0.00095 -0.00533 0.02997 0.02477 -0.60431
D33 -1.64788 0.00321 -0.00151 0.04996 0.04924 -1.59864
D34 0.94152 0.00308 0.00037 0.03264 0.03255 0.97407
D35 -0.45414 0.00134 0.00241 0.00487 0.00728 -0.44687
D36 2.20246 0.00431 -0.00618 0.06400 0.05722 2.25968
D37 0.44749 -0.00179 -0.00633 -0.00235 -0.00892 0.43857
D38 -1.64807 0.00320 -0.00151 0.04989 0.04916 -1.59890
D39 -0.62923 0.00095 -0.00533 0.02995 0.02474 -0.60448
D40 -0.45413 0.00133 0.00243 0.00484 0.00727 -0.44686
D41 0.94140 0.00309 0.00038 0.03266 0.03258 0.97398
D42 2.20225 0.00432 -0.00617 0.06405 0.05727 2.25952
D43 2.20225 0.00432 -0.00617 0.06405 0.05727 2.25952
D44 0.94140 0.00309 0.00038 0.03266 0.03258 0.97398
D45 -0.45413 0.00133 0.00243 0.00484 0.00727 -0.44686
D46 -0.62923 0.00095 -0.00533 0.02995 0.02474 -0.60448
D47 -1.64807 0.00320 -0.00151 0.04989 0.04916 -1.59890
D48 0.44749 -0.00179 -0.00633 -0.00235 -0.00892 0.43857
Item Value Threshold Converged?
Maximum Force 0.010200 0.000450 NO
RMS Force 0.003966 0.000300 NO
Maximum Displacement 0.111253 0.001800 NO
RMS Displacement 0.038277 0.001200 NO
Predicted change in Energy=-5.205425D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 3.958649 0.312858 10.570092
2 40 0 6.979351 3.333142 10.570092
3 40 0 5.469000 1.823000 8.388370
4 40 0 5.469000 1.823000 12.751794
5 8 0 5.898147 3.741950 12.239633
6 8 0 7.163087 1.674102 11.677954
7 8 0 3.774913 1.971898 11.677954
8 8 0 5.039853 -0.095950 12.239633
9 8 0 5.617929 0.129052 9.462352
10 8 0 7.388058 2.252235 8.900388
11 8 0 3.549942 1.393765 8.900388
12 8 0 5.320071 3.516948 9.462352
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Zr 0.000000
2 Zr 4.271622 0.000000
3 Zr 3.053130 3.053130 0.000000
4 Zr 3.053115 3.053115 4.363425 0.000000
5 O 4.278749 2.030639 4.324207 2.031957 0.000000
6 O 3.653596 2.003379 3.703169 2.011277 2.488283
7 O 2.003379 3.653596 3.703169 2.011277 2.820761
8 O 2.030639 4.278749 4.324207 2.031957 3.932703
9 O 2.003518 3.653320 2.011237 3.702982 4.565616
10 O 4.279012 2.030594 2.032041 4.324391 3.948372
11 O 2.030594 4.279012 2.032041 4.324391 4.709416
12 O 3.653320 2.003518 2.011237 3.702982 2.845714
6 7 8 9 10
6 O 0.000000
7 O 3.401236 0.000000
8 O 2.820761 2.488283 0.000000
9 O 3.111846 3.420772 2.845714 0.000000
10 O 2.846001 4.565992 4.709416 2.820827 0.000000
11 O 4.565992 2.846001 3.948372 2.488348 3.932952
12 O 3.420772 3.111846 4.565616 3.400964 2.488348
11 12
11 O 0.000000
12 O 2.820827 0.000000
Stoichiometry O8Zr4
Framework group C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 40 0 0.000000 2.135811 -0.000007
2 40 0 0.000000 -2.135811 -0.000007
3 40 0 0.000000 0.000000 2.181716
4 40 0 0.000000 0.000000 -2.181709
5 8 0 -1.053565 -1.660283 -1.669547
6 8 0 1.303111 -1.092704 -1.107868
7 8 0 -1.303111 1.092704 -1.107868
8 8 0 1.053565 1.660283 -1.669547
9 8 0 1.303186 1.092403 1.107734
10 8 0 1.053349 -1.660567 1.669698
11 8 0 -1.053349 1.660567 1.669698
12 8 0 -1.303186 -1.092403 1.107734
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4034488 0.3910429 0.2312176
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons 56 beta electrons
nuclear repulsion energy 1032.6290914652 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1596 NPrTT= 6870 LenC2= 1543 LenP2D= 5946.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 160 RedAO= T NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number 40.
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A)
(B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B)
(A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
(B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B)
(A) (A) (B) (B) (B) (A) (B) (A)
Virtual (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A)
(B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
(A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B)
(B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A)
(B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B)
(B) (A) (B) (B) (A) (A) (B) (A)
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发表于 Post on 2015-12-27 23:06:24
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发表于 Post on 2016-8-5 22:50:13