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Software Introduction
Gaussian | ||||||||||
Gaussian is a general purpose ab initio electronic structure package which can be used to perform a variety of molecular mechanics, semi-empirical and ab initio molecular orbital (MO) calculations. Computations can be carried out on systems in the gas phase or in solution, and in their ground state or in an excited state. In the current version, one can also carry out HF and DFT calculations using periodic boundary conditions (PBC). Gaussian is one of the most popular quantum chemistry software packages, due to its vast range of capabilities and ease of use. Gaussian can be run in serial or parallel mode. The input files consist mainly of keywords and are straightforward to set up. The coordinates of the system can be specified in Cartesian coordinates or as a z-matrix. Note that the input is case insensitive. The input file is split into 5 different sections as shown below:
Gaussian automatically creates a number of files, including the checkpoint file CHK, and by default these are all deleted at the end of the run. It is good practice to save the checkpoint file to enable restarting the job if necessary. This can be done using the %-directive for chk as shown below: %chk=filename where filename is the name of the file to be saved. This is a Link 0 command and therefore goes before the route section. There are also several utility programs included with Gaussian. One of these is formchk which converts a binary checkpoint file into ASCII format suitable for use with visualisation programs or for moving checkpoint files between different types of computer system. For further information on the utility programs available, please refer to the Gaussian online manual. The following examples illustrate the general format of the input files and some of the features available in Gaussian. For further information, users are advised to read the section "Preparing Input Files" from the Gaussian online manual. | ||||||||||
Examples | ||||||||||
Example 1. Geometry optimisation of water Example 2. Single point energy calculation of a graphite sheet Example 3. Solvation calculation on PbCl4 Example 4. Time-dependent DFT calculation on benzene Note: All explanations are given in red. | ||||||||||
| Example 1. Geometry optimisation of water The following is an example of a geometry optimisation of a single water molecule using the DFT hybrid functional B3LYP with the 6-31G** basis set. This calculation requests 250MB dynamic memory. | ||||||||||
Input | ||||||||||
water.com
%mem=250MB 250MB dynamic memory requested.
%nprocl=4 Run using Linda with 4 processors.
%chk=water Checkpoint file to be saved as water.chk , can be used for restart.
# B3LYP/6-31G** Opt Pop=Full freq
Route section terminated with blank line.
Water molecule geometry optimisation B3LYP with 6-31G** basis set
Full population analysis and frequency calculation Title section.
Title section terminated with blank line.
0 1 Charge, spin multiplicity.
O Z-matrix.
H 1 R
H 1 R 2 A
Blank line to indicate end of z-matrix.
R 0.95 Z-matrix variables.
A 106.2
Molecular specifications section terminated with blank line.
# B3LYP/6-31G** Opt Pop=Full freq Input file (gzipped) water.com can be downloaded here. | ||||||||||
Output | ||||||||||
water.log
Entering Gaussian System, Link 0=/usr/local/testsoft/g03_linda/g03
Initial command:
/usr/local/testsoft/g03_linda/l1.exe /scratch/Gau-1059144.inp -scrdir=/scratch/
Entering Link 1 = /usr/local/testsoft/g03_linda/l1.exe PID= 1059145.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision B.05,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
Machine and Gaussian version used to run calculations.
**************************************************
Gaussian 03: DEC-AXP-OSF/1-G03RevB.05 8-Nov-2003
29-Apr-2004
**************************************************
%mem=250MB
%nprocl=4
Will use up to 4 processors via Linda. Parallel execution using 4 processors via Linda.
%chk=water
Default route: MaxDisk=25GB
---------------------------------
# B3LYP/6-31G** Opt Pop=Full freq
---------------------------------
1/14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=3,19=2,28=1/1;
99/9=1/99;
----------------------------------------------------------------------
Water molecule geometry optimisation B3LYP with 6-31G** basis set Full
population analysis and frequency calculation
----------------------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 R
H 1 R 2 A
Variables:
R 0.95
A 106.2
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization. Berny optimisation is used by default.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.95 estimate D2E/DX2 !
! R2 R(1,3) 0.95 estimate D2E/DX2 !
! A1 A(2,1,3) 106.2 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.950000
3 1 0 0.912279 0.000000 -0.265042
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.950000 0.000000
3 H 0.950000 1.519401 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.114080
2 1 0 0.000000 0.759700 -0.456319
3 1 0 0.000000 -0.759700 -0.456319
---------------------------------------------------------------------
Rotational constants (GHZ): 867.7400135 434.4275093 289.4943440
Standard basis: 6-31G(d,p) (6D, 7F)
There are 12 symmetry adapted basis functions of A1 symmetry. Molecular orbital symmetry determined.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions, 42 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.2607384293 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF= 12 2 4 7
NBsUse= 25 1.00D-06 NBFU= 12 2 4 7
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 925925.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -76.4192069224 A.U. after 9 cycles
Convg = 0.2389D-08 -V/T = 2.0072
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.13424 -1.00180 -0.52489 -0.36704 -0.29227
Alpha virt. eigenvalues -- 0.06985 0.15714 0.77159 0.81096 0.89185
Alpha virt. eigenvalues -- 0.89287 1.01773 1.17131 1.52594 1.55606
Alpha virt. eigenvalues -- 1.65246 2.25722 2.26810 2.48664 2.66788
Alpha virt. eigenvalues -- 2.67344 3.05980 3.34036 3.54157 3.71674
Molecular Orbital Coefficients
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
EIGENVALUES -- -19.13424 -1.00180 -0.52489 -0.36704 -0.29227
1 1 O 1S 0.99287 -0.21063 0.00000 -0.08623 0.00000
2 2S 0.02626 0.46611 0.00000 0.17119 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.64323
4 2PY 0.00000 0.00000 0.51439 0.00000 0.00000
5 2PZ -0.00128 -0.11893 0.00000 0.55757 0.00000
6 3S 0.01046 0.41805 0.00000 0.41165 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.49475
8 3PY 0.00000 0.00000 0.24178 0.00000 0.00000
9 3PZ -0.00026 -0.03965 0.00000 0.37054 0.00000
10 4XX -0.00779 -0.00803 0.00000 -0.00097 0.00000
11 4YY -0.00746 -0.00015 0.00000 -0.00424 0.00000
12 4ZZ -0.00756 0.00240 0.00000 -0.04599 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02896
15 4YZ 0.00000 0.00000 -0.02851 0.00000 0.00000
16 2 H 1S 0.00010 0.15550 0.24711 -0.14017 0.00000
17 2S -0.00120 0.01719 0.15198 -0.11118 0.00000
18 3PX 0.00000 0.00000 0.00000 0.00000 0.02128
19 3PY 0.00033 -0.02166 -0.00656 0.00983 0.00000
20 3PZ -0.00019 0.01231 0.01580 0.01121 0.00000
21 3 H 1S 0.00010 0.15550 -0.24711 -0.14017 0.00000
22 2S -0.00120 0.01719 -0.15198 -0.11118 0.00000
23 3PX 0.00000 0.00000 0.00000 0.00000 0.02128
24 3PY -0.00033 0.02166 -0.00656 -0.00983 0.00000
25 3PZ -0.00019 0.01231 -0.01580 0.01121 0.00000
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
EIGENVALUES -- 0.06985 0.15714 0.77159 0.81096 0.89185
1 1 O 1S -0.10298 0.00000 0.00000 0.04074 0.00000
2 2S 0.11736 0.00000 0.00000 -0.06321 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95978
4 2PY 0.00000 -0.40484 -0.20742 0.00000 0.00000
5 2PZ -0.26423 0.00000 0.00000 0.63644 0.00000
6 3S 1.30224 0.00000 0.00000 0.16483 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 1.03978
8 3PY 0.00000 -0.77411 -0.20000 0.00000 0.00000
9 3PZ -0.45900 0.00000 0.00000 -0.53617 0.00000
10 4XX -0.05919 0.00000 0.00000 -0.10364 0.00000
11 4YY -0.05331 0.00000 0.00000 0.28878 0.00000
12 4ZZ -0.03484 0.00000 0.00000 0.09061 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01553
15 4YZ 0.00000 0.02091 -0.27251 0.00000 0.00000
16 2 H 1S -0.08770 0.09543 0.76725 0.56465 0.00000
17 2S -0.98732 1.31807 -0.75452 -0.57713 0.00000
18 3PX 0.00000 0.00000 0.00000 0.00000 -0.00256
19 3PY -0.00734 -0.00379 0.05407 0.17102 0.00000
20 3PZ 0.00420 -0.00305 -0.10430 -0.06446 0.00000
21 3 H 1S -0.08770 -0.09543 -0.76725 0.56465 0.00000
22 2S -0.98732 -1.31807 0.75452 -0.57713 0.00000
23 3PX 0.00000 0.00000 0.00000 0.00000 -0.00256
24 3PY 0.00734 -0.00379 0.05407 -0.17102 0.00000
25 3PZ 0.00420 0.00305 0.10430 -0.06446 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
EIGENVALUES -- 0.89287 1.01773 1.17131 1.52594 1.55606
1 1 O 1S 0.01616 0.00000 -0.07583 0.00000 -0.02792
2 2S -0.75888 0.00000 -1.46873 0.00000 -0.31704
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.85494 0.00000 0.00000 0.00000
5 2PZ -0.54889 0.00000 0.33820 0.00000 0.04887
6 3S 1.20186 0.00000 3.63705 0.00000 0.89176
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.83395 0.00000 0.00000 0.00000
9 3PZ 0.84948 0.00000 -0.95605 0.00000 -0.49952
10 4XX -0.30657 0.00000 -0.30507 0.00000 0.27571
11 4YY -0.12295 0.00000 -0.61611 0.00000 0.24002
12 4ZZ -0.26042 0.00000 -0.34050 0.00000 -0.79871
13 4XY 0.00000 0.00000 0.00000 0.67519 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.09990 0.00000 0.00000 0.00000
16 2 H 1S 0.51423 -0.16441 -0.29069 0.00000 -0.23394
17 2S -0.35256 -0.99726 -0.81820 0.00000 -0.15570
18 3PX 0.00000 0.00000 0.00000 0.34808 0.00000
19 3PY 0.02001 0.15234 -0.02397 0.00000 0.16906
20 3PZ 0.03653 -0.08934 -0.10644 0.00000 0.25009
21 3 H 1S 0.51423 0.16441 -0.29069 0.00000 -0.23394
22 2S -0.35256 0.99726 -0.81820 0.00000 -0.15570
23 3PX 0.00000 0.00000 0.00000 -0.34808 0.00000
24 3PY -0.02001 0.15234 0.02397 0.00000 -0.16906
25 3PZ 0.03653 0.08934 -0.10644 0.00000 0.25009
16 17 18 19 20
(B1)--V (A1)--V (B2)--V (B2)--V (B1)--V
EIGENVALUES -- 1.65246 2.25722 2.26810 2.48664 2.66788
1 1 O 1S 0.00000 -0.05103 0.00000 0.00000 0.00000
2 2S 0.00000 -0.57711 0.00000 0.00000 0.00000
3 2PX 0.02336 0.00000 0.00000 0.00000 -0.02861
4 2PY 0.00000 0.00000 0.06651 0.33938 0.00000
5 2PZ 0.00000 0.19346 0.00000 0.00000 0.00000
6 3S 0.00000 1.43150 0.00000 0.00000 0.00000
7 3PX 0.19847 0.00000 0.00000 0.00000 -0.42204
8 3PY 0.00000 0.00000 -0.56647 -0.47497 0.00000
9 3PZ 0.00000 -0.65442 0.00000 0.00000 0.00000
10 4XX 0.00000 -1.07597 0.00000 0.00000 0.00000
11 4YY 0.00000 0.52480 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.02924 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.78989 0.00000 0.00000 0.00000 0.73204
15 4YZ 0.00000 0.00000 -0.05386 0.83515 0.00000
16 2 H 1S 0.00000 -0.64577 0.18353 0.54546 0.00000
17 2S 0.00000 -0.10651 0.10105 -0.19102 0.00000
18 3PX -0.29430 0.00000 0.00000 0.00000 0.77033
19 3PY 0.00000 -0.14615 0.49666 0.27346 0.00000
20 3PZ 0.00000 0.17569 0.56939 -0.29803 0.00000
21 3 H 1S 0.00000 -0.64577 -0.18353 -0.54546 0.00000
22 2S 0.00000 -0.10651 -0.10105 0.19102 0.00000
23 3PX -0.29430 0.00000 0.00000 0.00000 0.77033
24 3PY 0.00000 0.14615 0.49666 0.27346 0.00000
25 3PZ 0.00000 0.17569 -0.56939 0.29803 0.00000
21 22 23 24 25
(A2)--V (A1)--V (A1)--V (B2)--V (A1)--V
EIGENVALUES -- 2.67344 3.05980 3.34036 3.54157 3.71674
1 1 O 1S 0.00000 0.01767 -0.25726 0.00000 -0.39912
2 2S 0.00000 -0.15036 0.27949 0.00000 0.09701
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 -0.75751 0.00000
5 2PZ 0.00000 -0.01752 -0.44762 0.00000 0.49466
6 3S 0.00000 0.19500 2.89862 0.00000 2.57542
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -1.37116 0.00000
9 3PZ 0.00000 -0.49863 -0.78665 0.00000 0.12010
10 4XX 0.00000 -0.03661 -1.20593 0.00000 -1.11205
11 4YY 0.00000 -0.71789 -0.00975 0.00000 -2.02460
12 4ZZ 0.00000 0.97874 -0.45343 0.00000 -1.52441
13 4XY 0.90172 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 1.48055 0.00000
16 2 H 1S 0.00000 -0.12013 -0.77387 1.23646 0.72701
17 2S 0.00000 -0.07903 -0.57964 0.54797 -0.28521
18 3PX -0.72126 0.00000 0.00000 0.00000 0.00000
19 3PY 0.00000 0.51297 0.73130 -0.84048 -0.51148
20 3PZ 0.00000 0.65206 -0.48833 0.66842 0.47405
21 3 H 1S 0.00000 -0.12013 -0.77387 -1.23646 0.72701
22 2S 0.00000 -0.07903 -0.57964 -0.54797 -0.28521
23 3PX 0.72126 0.00000 0.00000 0.00000 0.00000
24 3PY 0.00000 -0.51297 -0.73130 -0.84048 0.51148
25 3PZ 0.00000 0.65206 -0.48833 -0.66842 0.47405
DENSITY MATRIX.
1 2 3 4 5
1 1 O 1S 2.07517
2 2S -0.17373 0.49451
3 2PX 0.00000 0.00000 0.82750
4 2PY 0.00000 0.00000 0.00000 0.52919
5 2PZ -0.04859 0.07996 0.00000 0.00000 0.65007
6 3S -0.22633 0.53121 0.00000 0.00000 0.35959
7 3PX 0.00000 0.00000 0.63648 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.24874 0.00000
9 3PZ -0.04771 0.08988 0.00000 0.00000 0.42264
10 4XX -0.01191 -0.00823 0.00000 0.00000 0.00084
11 4YY -0.01403 -0.00198 0.00000 0.00000 -0.00467
12 4ZZ -0.00808 -0.01391 0.00000 0.00000 -0.05184
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03725 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02933 0.00000
16 2 H 1S -0.04114 0.09697 0.00000 0.25422 -0.19330
17 2S 0.00954 -0.02211 0.00000 0.15635 -0.12807
18 3PX 0.00000 0.00000 0.02737 0.00000 0.00000
19 3PY 0.00808 -0.01680 0.00000 -0.00675 0.01611
20 3PZ -0.00750 0.01531 0.00000 0.01625 0.00957
21 3 H 1S -0.04114 0.09697 0.00000 -0.25422 -0.19330
22 2S 0.00954 -0.02211 0.00000 -0.15635 -0.12807
23 3PX 0.00000 0.00000 0.02737 0.00000 0.00000
24 3PY -0.00808 0.01680 0.00000 -0.00675 -0.01611
25 3PZ -0.00750 0.01531 0.00000 -0.01625 0.00957
6 7 8 9 10
6 3S 0.68867
7 3PX 0.00000 0.48956
8 3PY 0.00000 0.00000 0.11692
9 3PZ 0.27190 0.00000 0.00000 0.27774
10 4XX -0.00768 0.00000 0.00000 -0.00008 0.00025
11 4YY -0.00377 0.00000 0.00000 -0.00312 0.00013
12 4ZZ -0.03602 0.00000 0.00000 -0.03427 0.00017
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.02865 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01379 0.00000 0.00000
16 2 H 1S 0.01461 0.00000 0.11949 -0.11621 -0.00223
17 2S -0.07719 0.00000 0.07349 -0.08376 -0.00004
18 3PX 0.00000 0.02106 0.00000 0.00000 0.00000
19 3PY -0.01000 0.00000 -0.00317 0.00900 0.00032
20 3PZ 0.01952 0.00000 0.00764 0.00733 -0.00022
21 3 H 1S 0.01461 0.00000 -0.11949 -0.11621 -0.00223
22 2S -0.07719 0.00000 -0.07349 -0.08376 -0.00004
23 3PX 0.00000 0.02106 0.00000 0.00000 0.00000
24 3PY 0.01000 0.00000 -0.00317 -0.00900 -0.00032
25 3PZ 0.01952 0.00000 -0.00764 0.00733 -0.00022
11 12 13 14 15
11 4YY 0.00015
12 4ZZ 0.00050 0.00436
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00168
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00163
16 2 H 1S 0.00114 0.01364 0.00000 0.00000 -0.01409
17 2S 0.00096 0.01033 0.00000 0.00000 -0.00867
18 3PX 0.00000 0.00000 0.00000 -0.00123 0.00000
19 3PY -0.00008 -0.00101 0.00000 0.00000 0.00037
20 3PZ -0.00010 -0.00097 0.00000 0.00000 -0.00090
21 3 H 1S 0.00114 0.01364 0.00000 0.00000 0.01409
22 2S 0.00096 0.01033 0.00000 0.00000 0.00867
23 3PX 0.00000 0.00000 0.00000 -0.00123 0.00000
24 3PY 0.00008 0.00101 0.00000 0.00000 0.00037
25 3PZ -0.00010 -0.00097 0.00000 0.00000 0.00090
16 17 18 19 20
16 2 H 1S 0.20978
17 2S 0.11162 0.07151
18 3PX 0.00000 0.00000 0.00091
19 3PY -0.01273 -0.00493 0.00000 0.00122
20 3PZ 0.00849 0.00273 0.00000 -0.00052 0.00105
21 3 H 1S -0.03447 -0.03860 0.00000 -0.00625 -0.00712
22 2S -0.03860 -0.02088 0.00000 -0.00094 -0.00687
23 3PX 0.00000 0.00000 0.00091 0.00000 0.00000
24 3PY 0.00625 0.00094 0.00000 -0.00105 0.00011
25 3PZ -0.00712 -0.00687 0.00000 -0.00011 0.00006
21 22 23 24 25
21 3 H 1S 0.20978
22 2S 0.11162 0.07151
23 3PX 0.00000 0.00000 0.00091
24 3PY 0.01273 0.00493 0.00000 0.00122
25 3PZ 0.00849 0.00273 0.00000 0.00052 0.00105
Full Mulliken population analysis: Population analysis on starting geometry.
1 2 3 4 5
1 1 O 1S 2.07517
2 2S -0.04060 0.49451
3 2PX 0.00000 0.00000 0.82750
4 2PY 0.00000 0.00000 0.00000 0.52919
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65007
6 3S -0.03786 0.40565 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.31921 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.12475 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21196
10 4XX -0.00040 -0.00450 0.00000 0.00000 0.00000
11 4YY -0.00047 -0.00109 0.00000 0.00000 0.00000
12 4ZZ -0.00027 -0.00761 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.00149 0.02466 0.00000 0.05941 0.03392
17 2S 0.00066 -0.00847 0.00000 0.01846 0.01136
18 3PX 0.00000 0.00000 0.00405 0.00000 0.00000
19 3PY -0.00039 0.00464 0.00000 0.00131 0.00413
20 3PZ -0.00027 0.00318 0.00000 0.00417 -0.00043
21 3 H 1S -0.00149 0.02466 0.00000 0.05941 0.03392
22 2S 0.00066 -0.00847 0.00000 0.01846 0.01136
23 3PX 0.00000 0.00000 0.00405 0.00000 0.00000
24 3PY -0.00039 0.00464 0.00000 0.00131 0.00413
25 3PZ -0.00027 0.00318 0.00000 0.00417 -0.00043
6 7 8 9 10
6 3S 0.68867
7 3PX 0.00000 0.48956
8 3PY 0.00000 0.00000 0.11692
9 3PZ 0.00000 0.00000 0.00000 0.27774
10 4XX -0.00537 0.00000 0.00000 0.00000 0.00025
11 4YY -0.00264 0.00000 0.00000 0.00000 0.00004
12 4ZZ -0.02518 0.00000 0.00000 0.00000 0.00006
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.00631 0.00000 0.05592 0.04083 -0.00038
17 2S -0.05307 0.00000 0.02819 0.02412 -0.00002
18 3PX 0.00000 0.00591 0.00000 0.00000 0.00000
19 3PY 0.00210 0.00000 -0.00009 0.00170 -0.00004
20 3PZ 0.00307 0.00000 0.00144 0.00102 -0.00002
21 3 H 1S 0.00631 0.00000 0.05592 0.04083 -0.00038
22 2S -0.05307 0.00000 0.02819 0.02412 -0.00002
23 3PX 0.00000 0.00591 0.00000 0.00000 0.00000
24 3PY 0.00210 0.00000 -0.00009 0.00170 -0.00004
25 3PZ 0.00307 0.00000 0.00144 0.00102 -0.00002
11 12 13 14 15
11 4YY 0.00015
12 4ZZ 0.00017 0.00436
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00168
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00163
16 2 H 1S 0.00048 0.00425 0.00000 0.00000 0.00459
17 2S 0.00043 0.00442 0.00000 0.00000 0.00051
18 3PX 0.00000 0.00000 0.00000 0.00030 0.00000
19 3PY 0.00001 0.00034 0.00000 0.00000 0.00008
20 3PZ -0.00004 0.00003 0.00000 0.00000 0.00002
21 3 H 1S 0.00048 0.00425 0.00000 0.00000 0.00459
22 2S 0.00043 0.00442 0.00000 0.00000 0.00051
23 3PX 0.00000 0.00000 0.00000 0.00030 0.00000
24 3PY 0.00001 0.00034 0.00000 0.00000 0.00008
25 3PZ -0.00004 0.00003 0.00000 0.00000 0.00002
16 17 18 19 20
16 2 H 1S 0.20978
17 2S 0.07348 0.07151
18 3PX 0.00000 0.00000 0.00091
19 3PY 0.00000 0.00000 0.00000 0.00122
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00105
21 3 H 1S -0.00176 -0.00861 0.00000 0.00039 0.00000
22 2S -0.00861 -0.01074 0.00000 0.00012 0.00000
23 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
24 3PY 0.00039 0.00012 0.00000 0.00009 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.20978
22 2S 0.07348 0.07151
23 3PX 0.00000 0.00000 0.00091
24 3PY 0.00000 0.00000 0.00000 0.00122
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00105
Gross orbital populations:
1
1 1 O 1S 1.99261
2 2S 0.89438
3 2PX 1.15480
4 2PY 0.82065
5 2PZ 0.95999
6 3S 0.94009
7 3PX 0.82058
8 3PY 0.41257
9 3PZ 0.62504
10 4XX -0.01084
11 4YY -0.00207
12 4ZZ -0.01039
13 4XY 0.00000
14 4XZ 0.00228
15 4YZ 0.01202
16 2 H 1S 0.50179
17 2S 0.15237
18 3PX 0.01117
19 3PY 0.01560
20 3PZ 0.01322
21 3 H 1S 0.50179
22 2S 0.15237
23 3PX 0.01117
24 3PY 0.01560
25 3PZ 0.01322
Condensed to atoms (all electrons):
1 2 3
1 O 8.029107 0.291301 0.291301
2 H 0.291301 0.431432 -0.028587
3 H 0.291301 -0.028587 0.431432
Mulliken atomic charges:
1
1 O -0.611709
2 H 0.305855
3 H 0.305855
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 18.8775
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.0012 Tot= 2.0012
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.1052 YY= -4.2134 ZZ= -6.0276
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.3231 YY= 1.5687 ZZ= -0.2456
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1420 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3036 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1716 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.0863 YYYY= -5.9188 ZZZZ= -6.1380 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.0910 XXZZ= -1.9160 YYZZ= -1.7203
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.260738429250D+00 E-N=-1.991591332541D+02 KE= 7.587616245173D+01
Symmetry A1 KE= 6.770649840417D+01
Symmetry A2 KE= 6.935557539177D-35
Symmetry B1 KE= 4.587386446892D+00
Symmetry B2 KE= 3.582277600665D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -19.13424 29.03136
2 (A1)--O -1.00180 2.58656
3 (B2)--O -0.52489 1.79114
4 (A1)--O -0.36704 2.23532
5 (B1)--O -0.29227 2.29369
6 (A1)--V 0.06985 1.14833
7 (B2)--V 0.15714 1.21653
8 (B2)--V 0.77159 2.10704
9 (A1)--V 0.81096 2.95851
10 (B1)--V 0.89185 3.55359
11 (A1)--V 0.89287 2.60792
12 (B2)--V 1.01773 3.14881
13 (A1)--V 1.17131 2.33288
14 (A2)--V 1.52594 2.51467
15 (A1)--V 1.55606 2.51970
16 (B1)--V 1.65246 2.61937
17 (A1)--V 2.25722 3.43272
18 (B2)--V 2.26810 3.12204
19 (B2)--V 2.48664 3.84086
20 (B1)--V 2.66788 3.55853
21 (A2)--V 2.67344 3.59658
22 (A1)--V 3.05980 4.04786
23 (A1)--V 3.34036 6.70288
24 (B2)--V 3.54157 5.72509
25 (A1)--V 3.71674 8.62884
Total kinetic energy from orbitals= 7.587616245173D+01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.017801483 0.000000000 -0.013365732
2 1 0.002883373 0.000000000 0.014697248
3 1 0.014918110 0.000000000 -0.001331517
-------------------------------------------------------------------
Cartesian Forces: Max 0.017801483 RMS 0.010242512
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization. Start of optimisation.
Internal Forces: Max 0.014697248 RMS 0.012366794
Search for a local minimum.
Step number 1 out of a maximum of 20 Default maximum number of cycle used is 20.
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.57681
R2 0.00000 0.57681
A1 0.00000 0.00000 0.16000
Eigenvalues --- 0.16000 0.57681 0.57681
RFO step: Lambda=-9.14301168D-04.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.01825151 RMS(Int)= 0.00032108
Iteration 2 RMS(Cart)= 0.00036431 RMS(Int)= 0.00000005
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.79524 0.01470 0.00000 0.02544 0.02544 1.82068
R2 1.79524 0.01470 0.00000 0.02544 0.02544 1.82068
A1 1.85354 -0.00518 0.00000 -0.03217 -0.03217 1.82137
Item Value Threshold Converged? Convergence criteria for forces and displacements.
Maximum Force 0.014697 0.000450 NO
RMS Force 0.012367 0.000300 NO
Maximum Displacement 0.020552 0.001800 NO
RMS Displacement 0.018294 0.001200 NO
Predicted change in Energy=-4.582179D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.010876 0.000000 -0.008166
2 1 0 0.004620 0.000000 0.955172
3 1 0 0.918535 0.000000 -0.262048
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.963462 0.000000
3 H 0.963462 1.522125 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4 Symmetry determined.
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.118160
2 1 0 0.000000 0.761062 -0.472639
3 1 0 0.000000 -0.761062 -0.472639
---------------------------------------------------------------------
Rotational constants (GHZ): 808.8495802 432.8741718 281.9710033
Standard basis: 6-31G(d,p) (6D, 7F)
There are 12 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions, 42 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1355839048 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF= 12 2 4 7
NBsUse= 25 1.00D-06 NBFU= 12 2 4 7
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 925925.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -76.4197228367 A.U. after 9 cycles
Convg = 0.1476D-08 -V/T = 2.0078
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.002578470 0.000000000 -0.001935970
2 1 0.000884135 0.000000000 0.001507527
3 1 0.001694335 0.000000000 0.000428442
-------------------------------------------------------------------
Cartesian Forces: Max 0.002578470 RMS 0.001354218
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001565373 RMS 0.001536298
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 1.13D+00 RLast= 4.83D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 A1
R1 0.56147
R2 -0.01534 0.56147
A1 0.02231 0.02231 0.14754
Eigenvalues --- 0.14505 0.54861 0.57681
RFO step: Lambda=-8.17563305D-06.
Quartic linear search produced a step of 0.17016.
Iteration 1 RMS(Cart)= 0.00613052 RMS(Int)= 0.00003065
Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.82068 0.00152 0.00433 -0.00092 0.00341 1.82409
R2 1.82068 0.00152 0.00433 -0.00092 0.00341 1.82409
A1 1.82137 -0.00157 -0.00547 -0.00673 -0.01221 1.80916
Item Value Threshold Converged?
Maximum Force 0.001565 0.000450 NO
RMS Force 0.001536 0.000300 NO
Maximum Displacement 0.005791 0.001800 NO
RMS Displacement 0.006147 0.001200 NO
Predicted change in Energy=-1.400048D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.013940 0.000000 -0.010467
2 1 0 0.007475 0.000000 0.954560
3 1 0 0.918744 0.000000 -0.259135
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.965265 0.000000
3 H 0.965265 1.517718 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.119310
2 1 0 0.000000 0.758859 -0.477238
3 1 0 0.000000 -0.758859 -0.477238
---------------------------------------------------------------------
Rotational constants (GHZ): 793.3363867 435.3914944 281.1134347
Standard basis: 6-31G(d,p) (6D, 7F)
There are 12 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions, 42 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1201834393 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF= 12 2 4 7
NBsUse= 25 1.00D-06 NBFU= 12 2 4 7
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 925925.
SCF Done: E(RB+HF-LYP) = -76.4197364465 A.U. after 7 cycles
Convg = 0.7153D-09 -V/T = 2.0078
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.000061549 0.000000000 0.000046213
2 1 -0.000133329 0.000000000 0.000113483
3 1 0.000071780 0.000000000 -0.000159696
-------------------------------------------------------------------
Cartesian Forces: Max 0.000159696 RMS 0.000086432
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000247737 RMS 0.000169108
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3
Trust test= 9.72D-01 RLast= 1.31D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 A1
R1 0.54030
R2 -0.03651 0.54030
A1 0.02498 0.02498 0.16246
Eigenvalues --- 0.15884 0.50741 0.57681
RFO step: Lambda=-2.36194344D-07.
Quartic linear search produced a step of -0.07145.
Iteration 1 RMS(Cart)= 0.00089919 RMS(Int)= 0.00000041
Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.82409 0.00011 -0.00024 0.00039 0.00015 1.82423
R2 1.82409 0.00011 -0.00024 0.00039 0.00015 1.82423
A1 1.80916 0.00025 0.00087 0.00061 0.00148 1.81064
Item Value Threshold Converged? Convergence criteria met.
Maximum Force 0.000248 0.000450 YES
RMS Force 0.000169 0.000300 YES
Maximum Displacement 0.000952 0.001800 YES
RMS Displacement 0.000899 0.001200 YES
Predicted change in Energy=-1.994555D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9653 -DE/DX = 0.0001 !
! R2 R(1,3) 0.9653 -DE/DX = 0.0001 !
! A1 A(2,1,3) 103.6574 -DE/DX = 0.0002 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.013940 0.000000 -0.010467
2 1 0 0.007475 0.000000 0.954560
3 1 0 0.918744 0.000000 -0.259135
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.965265 0.000000
3 H 0.965265 1.517718 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.119310
2 1 0 0.000000 0.758859 -0.477238
3 1 0 0.000000 -0.758859 -0.477238
---------------------------------------------------------------------
Rotational constants (GHZ): 793.3363867 435.3914944 281.1134347
**********************************************************************
Optimised geometry used for population analysis.
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.13804 -0.99741 -0.51486 -0.37120 -0.29200
Alpha virt. eigenvalues -- 0.06535 0.15123 0.75662 0.80569 0.89133
Alpha virt. eigenvalues -- 0.89364 1.01554 1.17567 1.52969 1.53704
Alpha virt. eigenvalues -- 1.64336 2.23883 2.26875 2.45013 2.64057
Alpha virt. eigenvalues -- 2.66737 3.02775 3.30725 3.53192 3.69256
Molecular Orbital Coefficients
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
EIGENVALUES -- -19.13804 -0.99741 -0.51486 -0.37120 -0.29200
1 1 O 1S 0.99288 -0.21047 0.00000 -0.08769 0.00000
2 2S 0.02623 0.46758 0.00000 0.17430 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.64397
4 2PY 0.00000 0.00000 0.51405 0.00000 0.00000
5 2PZ -0.00124 -0.11928 0.00000 0.55255 0.00000
6 3S 0.01029 0.42205 0.00000 0.41658 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.49455
8 3PY 0.00000 0.00000 0.24731 0.00000 0.00000
9 3PZ -0.00022 -0.04113 0.00000 0.36385 0.00000
10 4XX -0.00774 -0.00808 0.00000 -0.00145 0.00000
11 4YY -0.00749 0.00018 0.00000 -0.00444 0.00000
12 4ZZ -0.00755 0.00300 0.00000 -0.04623 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02910
15 4YZ 0.00000 0.00000 -0.02886 0.00000 0.00000
16 2 H 1S 0.00015 0.15203 0.24408 -0.14431 0.00000
17 2S -0.00115 0.01776 0.15731 -0.11634 0.00000
18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099
19 3PY 0.00028 -0.02105 -0.00608 0.01028 0.00000
20 3PZ -0.00017 0.01245 0.01585 0.01060 0.00000
21 3 H 1S 0.00015 0.15203 -0.24408 -0.14431 0.00000
22 2S -0.00115 0.01776 -0.15731 -0.11634 0.00000
23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099
24 3PY -0.00028 0.02105 -0.00608 -0.01028 0.00000
25 3PZ -0.00017 0.01245 -0.01585 0.01060 0.00000
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
EIGENVALUES -- 0.06535 0.15123 0.75662 0.80569 0.89133
1 1 O 1S -0.10110 0.00000 0.00000 0.03717 0.00000
2 2S 0.11758 0.00000 0.00000 -0.08669 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95966
4 2PY 0.00000 -0.41062 0.20165 0.00000 0.00000
5 2PZ -0.27607 0.00000 0.00000 0.64947 0.00000
6 3S 1.26109 0.00000 0.00000 0.23761 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 1.03731
8 3PY 0.00000 -0.75832 0.16716 0.00000 0.00000
9 3PZ -0.47029 0.00000 0.00000 -0.56079 0.00000
10 4XX -0.05761 0.00000 0.00000 -0.10821 0.00000
11 4YY -0.05176 0.00000 0.00000 0.26198 0.00000
12 4ZZ -0.03239 0.00000 0.00000 0.09520 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01606
15 4YZ 0.00000 0.01837 0.26548 0.00000 0.00000
16 2 H 1S -0.09020 0.10370 -0.77088 0.56530 0.00000
17 2S -0.96928 1.28678 0.79546 -0.60085 0.00000
18 3PX 0.00000 0.00000 0.00000 0.00000 0.00203
19 3PY -0.00702 -0.00281 -0.04946 0.16441 0.00000
20 3PZ 0.00436 -0.00375 0.09948 -0.06849 0.00000
21 3 H 1S -0.09020 -0.10370 0.77088 0.56530 0.00000
22 2S -0.96928 -1.28678 -0.79546 -0.60085 0.00000
23 3PX 0.00000 0.00000 0.00000 0.00000 0.00203
24 3PY 0.00702 -0.00281 -0.04946 -0.16441 0.00000
25 3PZ 0.00436 0.00375 -0.09948 -0.06849 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
EIGENVALUES -- 0.89364 1.01554 1.17567 1.52969 1.53704
1 1 O 1S 0.01311 0.00000 -0.07687 0.00000 -0.02812
2 2S -0.81845 0.00000 -1.42446 0.00000 -0.32403
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.86464 0.00000 0.00000 0.00000
5 2PZ -0.52759 0.00000 0.35151 0.00000 0.06205
6 3S 1.35393 0.00000 3.52588 0.00000 0.90252
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.79503 0.00000 0.00000 0.00000
9 3PZ 0.80486 0.00000 -0.99164 0.00000 -0.52021
10 4XX -0.32442 0.00000 -0.27683 0.00000 0.24469
11 4YY -0.14754 0.00000 -0.62599 0.00000 0.25603
12 4ZZ -0.27236 0.00000 -0.33335 0.00000 -0.78811
13 4XY 0.00000 0.00000 0.00000 0.68022 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.09125 0.00000 0.00000 0.00000
16 2 H 1S 0.50371 -0.15182 -0.32780 0.00000 -0.23767
17 2S -0.38347 -0.96410 -0.76948 0.00000 -0.15670
18 3PX 0.00000 0.00000 0.00000 0.35066 0.00000
19 3PY 0.02024 0.14460 -0.03401 0.00000 0.18303
20 3PZ 0.03695 -0.09046 -0.11008 0.00000 0.24813
21 3 H 1S 0.50371 0.15182 -0.32780 0.00000 -0.23767
22 2S -0.38347 0.96410 -0.76948 0.00000 -0.15670
23 3PX 0.00000 0.00000 0.00000 -0.35066 0.00000
24 3PY -0.02024 0.14460 0.03401 0.00000 -0.18303
25 3PZ 0.03695 0.09046 -0.11008 0.00000 0.24813
16 17 18 19 20
(B1)--V (A1)--V (B2)--V (B2)--V (A2)--V
EIGENVALUES -- 1.64336 2.23883 2.26875 2.45013 2.64057
1 1 O 1S 0.00000 -0.04711 0.00000 0.00000 0.00000
2 2S 0.00000 -0.56782 0.00000 0.00000 0.00000
3 2PX 0.01494 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.03613 0.34062 0.00000
5 2PZ 0.00000 0.20899 0.00000 0.00000 0.00000
6 3S 0.00000 1.36667 0.00000 0.00000 0.00000
7 3PX 0.20509 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.47543 -0.48434 0.00000
9 3PZ 0.00000 -0.63739 0.00000 0.00000 0.00000
10 4XX 0.00000 -1.06669 0.00000 0.00000 0.00000
11 4YY 0.00000 0.52157 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.03352 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.88032
14 4XZ 0.78333 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.14936 0.79711 0.00000
16 2 H 1S 0.00000 -0.62444 0.10082 0.53880 0.00000
17 2S 0.00000 -0.09240 0.10360 -0.20183 0.00000
18 3PX -0.30081 0.00000 0.00000 0.00000 -0.70898
19 3PY 0.00000 -0.16179 0.47871 0.33454 0.00000
20 3PZ 0.00000 0.15755 0.58312 -0.23009 0.00000
21 3 H 1S 0.00000 -0.62444 -0.10082 -0.53880 0.00000
22 2S 0.00000 -0.09240 -0.10360 0.20183 0.00000
23 3PX -0.30081 0.00000 0.00000 0.00000 0.70898
24 3PY 0.00000 0.16179 0.47871 0.33454 0.00000
25 3PZ 0.00000 0.15755 -0.58312 0.23009 0.00000
21 22 23 24 25
(B1)--V (A1)--V (A1)--V (B2)--V (A1)--V
EIGENVALUES -- 2.66737 3.02775 3.30725 3.53192 3.69256
1 1 O 1S 0.00000 0.02061 -0.24674 0.00000 -0.40238
2 2S 0.00000 -0.18289 0.19919 0.00000 0.17073
3 2PX -0.01346 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 -0.69231 0.00000
5 2PZ 0.00000 0.04714 -0.43752 0.00000 0.45879
6 3S 0.00000 0.13069 2.84708 0.00000 2.59923
7 3PX -0.41764 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -1.34151 0.00000
9 3PZ 0.00000 -0.46082 -0.86155 0.00000 0.11999
10 4XX 0.00000 -0.02043 -1.19149 0.00000 -1.13988
11 4YY 0.00000 -0.75094 -0.04468 0.00000 -1.93673
12 4ZZ 0.00000 0.94801 -0.29806 0.00000 -1.57910
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.73710 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 1.48384 0.00000
16 2 H 1S 0.00000 -0.09033 -0.78170 1.18654 0.65877
17 2S 0.00000 -0.04408 -0.57548 0.53711 -0.27983
18 3PX 0.76301 0.00000 0.00000 0.00000 0.00000
19 3PY 0.00000 0.44659 0.76575 -0.80600 -0.48610
20 3PZ 0.00000 0.67747 -0.45745 0.70117 0.42908
21 3 H 1S 0.00000 -0.09033 -0.78170 -1.18654 0.65877
22 2S 0.00000 -0.04408 -0.57548 -0.53711 -0.27983
23 3PX 0.76301 0.00000 0.00000 0.00000 0.00000
24 3PY 0.00000 -0.44659 -0.76575 -0.80600 0.48610
25 3PZ 0.00000 0.67747 -0.45745 -0.70117 0.42908
DENSITY MATRIX.
1 2 3 4 5
1 1 O 1S 2.07560
2 2S -0.17531 0.49940
3 2PX 0.00000 0.00000 0.82941
4 2PY 0.00000 0.00000 0.00000 0.52850
5 2PZ -0.04916 0.08100 0.00000 0.00000 0.63908
6 3S -0.23028 0.54044 0.00000 0.00000 0.35965
7 3PX 0.00000 0.00000 0.63696 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.25427 0.00000
9 3PZ -0.04694 0.08837 0.00000 0.00000 0.41191
10 4XX -0.01172 -0.00846 0.00000 0.00000 0.00034
11 4YY -0.01417 -0.00178 0.00000 0.00000 -0.00493
12 4ZZ -0.00814 -0.01371 0.00000 0.00000 -0.05178
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03748 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02967 0.00000
16 2 H 1S -0.03839 0.09188 0.00000 0.25094 -0.19574
17 2S 0.01065 -0.02401 0.00000 0.16173 -0.13280
18 3PX 0.00000 0.00000 0.02703 0.00000 0.00000
19 3PY 0.00761 -0.01609 0.00000 -0.00625 0.01638
20 3PZ -0.00744 0.01533 0.00000 0.01629 0.00874
21 3 H 1S -0.03839 0.09188 0.00000 -0.25094 -0.19574
22 2S 0.01065 -0.02401 0.00000 -0.16173 -0.13280
23 3PX 0.00000 0.00000 0.02703 0.00000 0.00000
24 3PY -0.00761 0.01609 0.00000 -0.00625 -0.01638
25 3PZ -0.00744 0.01533 0.00000 -0.01629 0.00874
6 7 8 9 10
6 3S 0.70355
7 3PX 0.00000 0.48917
8 3PY 0.00000 0.00000 0.12233
9 3PZ 0.26843 0.00000 0.00000 0.26816
10 4XX -0.00819 0.00000 0.00000 -0.00039 0.00025
11 4YY -0.00371 0.00000 0.00000 -0.00324 0.00013
12 4ZZ -0.03614 0.00000 0.00000 -0.03388 0.00020
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.02879 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01428 0.00000 0.00000
16 2 H 1S 0.00810 0.00000 0.12073 -0.11752 -0.00204
17 2S -0.08197 0.00000 0.07781 -0.08612 0.00007
18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000
19 3PY -0.00920 0.00000 -0.00301 0.00921 0.00031
20 3PZ 0.01933 0.00000 0.00784 0.00669 -0.00023
21 3 H 1S 0.00810 0.00000 -0.12073 -0.11752 -0.00204
22 2S -0.08197 0.00000 -0.07781 -0.08612 0.00007
23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000
24 3PY 0.00920 0.00000 -0.00301 -0.00921 -0.00031
25 3PZ 0.01933 0.00000 -0.00784 0.00669 -0.00023
11 12 13 14 15
11 4YY 0.00015
12 4ZZ 0.00052 0.00441
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00169
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167
16 2 H 1S 0.00133 0.01425 0.00000 0.00000 -0.01409
17 2S 0.00106 0.01088 0.00000 0.00000 -0.00908
18 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000
19 3PY -0.00010 -0.00108 0.00000 0.00000 0.00035
20 3PZ -0.00009 -0.00090 0.00000 0.00000 -0.00091
21 3 H 1S 0.00133 0.01425 0.00000 0.00000 0.01409
22 2S 0.00106 0.01088 0.00000 0.00000 0.00908
23 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000
24 3PY 0.00010 0.00108 0.00000 0.00000 0.00035
25 3PZ -0.00009 -0.00090 0.00000 0.00000 0.00091
16 17 18 19 20
16 2 H 1S 0.20703
17 2S 0.11577 0.07720
18 3PX 0.00000 0.00000 0.00088
19 3PY -0.01233 -0.00505 0.00000 0.00117
20 3PZ 0.00846 0.00296 0.00000 -0.00050 0.00104
21 3 H 1S -0.03128 -0.03782 0.00000 -0.00640 -0.00701
22 2S -0.03782 -0.02179 0.00000 -0.00123 -0.00701
23 3PX 0.00000 0.00000 0.00088 0.00000 0.00000
24 3PY 0.00640 0.00123 0.00000 -0.00102 0.00011
25 3PZ -0.00701 -0.00701 0.00000 -0.00011 0.00003
21 22 23 24 25
21 3 H 1S 0.20703
22 2S 0.11577 0.07720
23 3PX 0.00000 0.00000 0.00088
24 3PY 0.01233 0.00505 0.00000 0.00117
25 3PZ 0.00846 0.00296 0.00000 0.00050 0.00104
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.07560
2 2S -0.04097 0.49940
3 2PX 0.00000 0.00000 0.82941
4 2PY 0.00000 0.00000 0.00000 0.52850
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63908
6 3S -0.03852 0.41271 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.31945 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.12752 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20658
10 4XX -0.00039 -0.00463 0.00000 0.00000 0.00000
11 4YY -0.00048 -0.00097 0.00000 0.00000 0.00000
12 4ZZ -0.00027 -0.00750 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.00130 0.02238 0.00000 0.05586 0.03425
17 2S 0.00073 -0.00907 0.00000 0.01880 0.01214
18 3PX 0.00000 0.00000 0.00377 0.00000 0.00000
19 3PY -0.00033 0.00421 0.00000 0.00113 0.00413
20 3PZ -0.00025 0.00316 0.00000 0.00411 -0.00051
21 3 H 1S -0.00130 0.02238 0.00000 0.05586 0.03425
22 2S 0.00073 -0.00907 0.00000 0.01880 0.01214
23 3PX 0.00000 0.00000 0.00377 0.00000 0.00000
24 3PY -0.00033 0.00421 0.00000 0.00113 0.00413
25 3PZ -0.00025 0.00316 0.00000 0.00411 -0.00051
6 7 8 9 10
6 3S 0.70355
7 3PX 0.00000 0.48917
8 3PY 0.00000 0.00000 0.12233
9 3PZ 0.00000 0.00000 0.00000 0.26816
10 4XX -0.00572 0.00000 0.00000 0.00000 0.00025
11 4YY -0.00259 0.00000 0.00000 0.00000 0.00004
12 4ZZ -0.02526 0.00000 0.00000 0.00000 0.00007
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.00343 0.00000 0.05528 0.04230 -0.00033
17 2S -0.05576 0.00000 0.02950 0.02567 0.00003
18 3PX 0.00000 0.00570 0.00000 0.00000 0.00000
19 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004
20 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002
21 3 H 1S 0.00343 0.00000 0.05528 0.04230 -0.00033
22 2S -0.05576 0.00000 0.02950 0.02567 0.00003
23 3PX 0.00000 0.00570 0.00000 0.00000 0.00000
24 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004
25 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002
11 12 13 14 15
11 4YY 0.00015
12 4ZZ 0.00017 0.00441
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00169
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167
16 2 H 1S 0.00054 0.00444 0.00000 0.00000 0.00459
17 2S 0.00047 0.00462 0.00000 0.00000 0.00055
18 3PX 0.00000 0.00000 0.00000 0.00030 0.00000
19 3PY 0.00001 0.00037 0.00000 0.00000 0.00008
20 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005
21 3 H 1S 0.00054 0.00444 0.00000 0.00000 0.00459
22 2S 0.00047 0.00462 0.00000 0.00000 0.00055
23 3PX 0.00000 0.00000 0.00000 0.00030 0.00000
24 3PY 0.00001 0.00037 0.00000 0.00000 0.00008
25 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005
16 17 18 19 20
16 2 H 1S 0.20703
17 2S 0.07621 0.07720
18 3PX 0.00000 0.00000 0.00088
19 3PY 0.00000 0.00000 0.00000 0.00117
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
21 3 H 1S -0.00160 -0.00845 0.00000 0.00040 0.00000
22 2S -0.00845 -0.01122 0.00000 0.00016 0.00000
23 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
24 3PY 0.00040 0.00016 0.00000 0.00009 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.20703
22 2S 0.07621 0.07720
23 3PX 0.00000 0.00000 0.00088
24 3PY 0.00000 0.00000 0.00000 0.00117
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
Gross orbital populations:
1
1 1 O 1S 1.99265
2 2S 0.89940
3 2PX 1.15639
4 2PY 0.81583
5 2PZ 0.94567
6 3S 0.94947
7 3PX 0.82001
8 3PY 0.42225
9 3PZ 0.61587
10 4XX -0.01112
11 4YY -0.00170
12 4ZZ -0.00950
13 4XY 0.00000
14 4XZ 0.00229
15 4YZ 0.01219
16 2 H 1S 0.49501
17 2S 0.16155
18 3PX 0.01065
19 3PY 0.01495
20 3PZ 0.01298
21 3 H 1S 0.49501
22 2S 0.16155
23 3PX 0.01065
24 3PY 0.01495
25 3PZ 0.01298
Condensed to atoms (all electrons):
1 2 3
1 O 8.041824 0.283932 0.283932
2 H 0.283932 0.439736 -0.028512
3 H 0.283932 -0.028512 0.439736
Mulliken atomic charges:
1
1 O -0.609688
2 H 0.304844
3 H 0.304844
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 19.0917
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.0441 Tot= 2.0441
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.1377 YY= -4.3007 ZZ= -5.9737
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.3336 YY= 1.5033 ZZ= -0.1697
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1627 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2981 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1935 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.1252 YYYY= -6.1246 ZZZZ= -6.2919 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.1263 XXZZ= -1.9561 YYZZ= -1.7369
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.120183439280D+00 E-N=-1.988512472024D+02 KE= 7.582675808232D+01
Symmetry A1 KE= 6.767585260303D+01
Symmetry A2 KE= 1.009701041271D-36
Symmetry B1 KE= 4.592972962080D+00
Symmetry B2 KE= 3.557932517207D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -19.13804 29.03227
2 (A1)--O -0.99741 2.58267
3 (B2)--O -0.51486 1.77897
4 (A1)--O -0.37120 2.22299
5 (B1)--O -0.29200 2.29649
6 (A1)--V 0.06535 1.16586
7 (B2)--V 0.15123 1.24670
8 (B2)--V 0.75662 2.07403
9 (A1)--V 0.80569 2.98193
10 (B1)--V 0.89133 3.55446
11 (A1)--V 0.89364 2.57335
12 (B2)--V 1.01554 3.17257
13 (A1)--V 1.17567 2.33295
14 (A2)--V 1.52969 2.51137
15 (A1)--V 1.53704 2.49579
16 (B1)--V 1.64336 2.60456
17 (A1)--V 2.23883 3.42412
18 (B2)--V 2.26875 3.11349
19 (B2)--V 2.45013 3.80558
20 (A2)--V 2.64057 3.56265
21 (B1)--V 2.66737 3.55736
22 (A1)--V 3.02775 4.02403
23 (A1)--V 3.30725 6.44399
24 (B2)--V 3.53192 5.58202
25 (A1)--V 3.69256 8.73890
Total kinetic energy from orbitals= 7.582675808232D+01
Final structure in terms of initial Z-matrix:
O
H,1,R
H,1,R,2,A
Variables:
R=0.96526465
A=103.65743009
1\1\GINC-COLUMBUS1\FOpt\RB3LYP\6-31G(d,p)\H2O1\HT3\29-Apr-2004\0\\# B3
LYP/6-31G** OPT POP=FULL FREQ\\Water molecule geometry optimisation B3
LYP with 6-31G** basis set Full population analysis and frequency calc
ulation\\0,1\O,-0.0954099798,0.,-0.0716358391\H,-0.0739943406,0.,0.893
3912139\H,0.8372741786,0.,-0.3203045009\\Version=DEC-AXP-OSF/1-G03RevB
.05\State=1-A1\HF=-76.4197364\RMSD=7.153e-10\RMSF=8.643e-05\Dipole=0.6
431221,0.,0.4828697\PG=C02V [C2(O1),SGV(H2)]\\@
IF IT HAPPENS, IT MUST BE POSSIBLE.
-- THE UNNAMED LAW FROM PAUL DICKSON'S
"THE OFFICIAL RULES"
Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds.
File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 03 at Thu Apr 29 19:24:36 2004.
Link1: Proceeding to internal job step number 2. Frequency calculation.
--------------------------------------------------------------------
#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
--------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
2/40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3;
4/5=1,7=1/1;
5/5=2,38=6/2;
8/6=4,10=90,11=11,27=3355443200/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=3,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1,46=1/3;
99//99;
----------------------------------------------------------------------
Water molecule geometry optimisation B3LYP with 6-31G** basis set Full
population analysis and frequency calculation
----------------------------------------------------------------------
Redundant internal coordinates taken from checkpoint file:
water.chk
Charge = 0 Multiplicity = 1
O,0,-0.0954099798,0.,-0.0716358391
H,0,-0.0739943406,0.,0.8933912139
H,0,0.8372741786,0.,-0.3203045009
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9653 calculate D2E/DX2 analytically !
! R2 R(1,3) 0.9653 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 103.6574 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.095410 0.000000 -0.071636
2 1 0 -0.073994 0.000000 0.893391
3 1 0 0.837274 0.000000 -0.320305
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.965265 0.000000
3 H 0.965265 1.517718 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.119310
2 1 0 0.000000 0.758859 -0.477238
3 1 0 0.000000 -0.758859 -0.477238
---------------------------------------------------------------------
Rotational constants (GHZ): 793.3363867 435.3914944 281.1134347
Standard basis: 6-31G(d,p) (6D, 7F)
There are 12 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions, 42 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1201834393 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF= 12 2 4 7
NBsUse= 25 1.00D-06 NBFU= 12 2 4 7
Initial guess read from the checkpoint file:
water.chk
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 925925.
SCF Done: E(RB+HF-LYP) = -76.4197364465 A.U. after 1 cycles
Convg = 0.1576D-10 -V/T = 2.0078
S**2 = 0.0000
Range of M.O.s used for correlation: 1 25
NBasis= 25 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 25 NOA= 5 NOB= 5 NVA= 20 NVB= 20
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 873506.
There are 9 degrees of freedom in the 1st order CPHF.
9 vectors were produced by pass 0.
AX will form 9 AO Fock derivatives at one time.
9 vectors were produced by pass 1.
9 vectors were produced by pass 2.
9 vectors were produced by pass 3.
7 vectors were produced by pass 4.
4 vectors were produced by pass 5.
1 vectors were produced by pass 6.
Inv2: IOpt= 1 Iter= 1 AM= 7.01D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 48 with in-core refinement.
Isotropic polarizability for W= 0.000000 5.35 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.13804 -0.99741 -0.51486 -0.37120 -0.29200
Alpha virt. eigenvalues -- 0.06535 0.15123 0.75662 0.80569 0.89133
Alpha virt. eigenvalues -- 0.89364 1.01554 1.17567 1.52969 1.53704
Alpha virt. eigenvalues -- 1.64336 2.23883 2.26875 2.45013 2.64057
Alpha virt. eigenvalues -- 2.66737 3.02775 3.30725 3.53192 3.69256
Molecular Orbital Coefficients
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
EIGENVALUES -- -19.13804 -0.99741 -0.51486 -0.37120 -0.29200
1 1 O 1S 0.99288 -0.21047 0.00000 -0.08769 0.00000
2 2S 0.02623 0.46758 0.00000 0.17430 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.64397
4 2PY 0.00000 0.00000 0.51405 0.00000 0.00000
5 2PZ -0.00124 -0.11928 0.00000 0.55255 0.00000
6 3S 0.01029 0.42205 0.00000 0.41658 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.49455
8 3PY 0.00000 0.00000 0.24731 0.00000 0.00000
9 3PZ -0.00022 -0.04113 0.00000 0.36385 0.00000
10 4XX -0.00774 -0.00808 0.00000 -0.00145 0.00000
11 4YY -0.00749 0.00018 0.00000 -0.00444 0.00000
12 4ZZ -0.00755 0.00300 0.00000 -0.04623 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02910
15 4YZ 0.00000 0.00000 -0.02886 0.00000 0.00000
16 2 H 1S 0.00015 0.15203 0.24408 -0.14431 0.00000
17 2S -0.00115 0.01776 0.15731 -0.11634 0.00000
18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099
19 3PY 0.00028 -0.02105 -0.00608 0.01028 0.00000
20 3PZ -0.00017 0.01245 0.01585 0.01060 0.00000
21 3 H 1S 0.00015 0.15203 -0.24408 -0.14431 0.00000
22 2S -0.00115 0.01776 -0.15731 -0.11634 0.00000
23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099
24 3PY -0.00028 0.02105 -0.00608 -0.01028 0.00000
25 3PZ -0.00017 0.01245 -0.01585 0.01060 0.00000
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
EIGENVALUES -- 0.06535 0.15123 0.75662 0.80569 0.89133
1 1 O 1S -0.10110 0.00000 0.00000 0.03717 0.00000
2 2S 0.11758 0.00000 0.00000 -0.08669 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95966
4 2PY 0.00000 -0.41062 0.20165 0.00000 0.00000
5 2PZ -0.27607 0.00000 0.00000 0.64947 0.00000
6 3S 1.26109 0.00000 0.00000 0.23761 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 1.03731
8 3PY 0.00000 -0.75832 0.16716 0.00000 0.00000
9 3PZ -0.47029 0.00000 0.00000 -0.56079 0.00000
10 4XX -0.05761 0.00000 0.00000 -0.10821 0.00000
11 4YY -0.05176 0.00000 0.00000 0.26198 0.00000
12 4ZZ -0.03239 0.00000 0.00000 0.09520 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01606
15 4YZ 0.00000 0.01837 0.26548 0.00000 0.00000
16 2 H 1S -0.09020 0.10370 -0.77088 0.56530 0.00000
17 2S -0.96928 1.28678 0.79546 -0.60085 0.00000
18 3PX 0.00000 0.00000 0.00000 0.00000 0.00203
19 3PY -0.00702 -0.00281 -0.04946 0.16441 0.00000
20 3PZ 0.00436 -0.00375 0.09948 -0.06849 0.00000
21 3 H 1S -0.09020 -0.10370 0.77088 0.56530 0.00000
22 2S -0.96928 -1.28678 -0.79546 -0.60085 0.00000
23 3PX 0.00000 0.00000 0.00000 0.00000 0.00203
24 3PY 0.00702 -0.00281 -0.04946 -0.16441 0.00000
25 3PZ 0.00436 0.00375 -0.09948 -0.06849 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
EIGENVALUES -- 0.89364 1.01554 1.17567 1.52969 1.53704
1 1 O 1S 0.01311 0.00000 -0.07687 0.00000 -0.02812
2 2S -0.81845 0.00000 -1.42446 0.00000 -0.32403
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.86464 0.00000 0.00000 0.00000
5 2PZ -0.52759 0.00000 0.35151 0.00000 0.06205
6 3S 1.35393 0.00000 3.52588 0.00000 0.90252
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.79503 0.00000 0.00000 0.00000
9 3PZ 0.80486 0.00000 -0.99164 0.00000 -0.52021
10 4XX -0.32442 0.00000 -0.27683 0.00000 0.24469
11 4YY -0.14754 0.00000 -0.62599 0.00000 0.25603
12 4ZZ -0.27236 0.00000 -0.33335 0.00000 -0.78811
13 4XY 0.00000 0.00000 0.00000 0.68022 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.09125 0.00000 0.00000 0.00000
16 2 H 1S 0.50371 -0.15182 -0.32780 0.00000 -0.23767
17 2S -0.38347 -0.96410 -0.76948 0.00000 -0.15670
18 3PX 0.00000 0.00000 0.00000 0.35066 0.00000
19 3PY 0.02024 0.14460 -0.03401 0.00000 0.18303
20 3PZ 0.03695 -0.09046 -0.11008 0.00000 0.24813
21 3 H 1S 0.50371 0.15182 -0.32780 0.00000 -0.23767
22 2S -0.38347 0.96410 -0.76948 0.00000 -0.15670
23 3PX 0.00000 0.00000 0.00000 -0.35066 0.00000
24 3PY -0.02024 0.14460 0.03401 0.00000 -0.18303
25 3PZ 0.03695 0.09046 -0.11008 0.00000 0.24813
16 17 18 19 20
(B1)--V (A1)--V (B2)--V (B2)--V (A2)--V
EIGENVALUES -- 1.64336 2.23883 2.26875 2.45013 2.64057
1 1 O 1S 0.00000 -0.04711 0.00000 0.00000 0.00000
2 2S 0.00000 -0.56782 0.00000 0.00000 0.00000
3 2PX 0.01494 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.03613 0.34062 0.00000
5 2PZ 0.00000 0.20899 0.00000 0.00000 0.00000
6 3S 0.00000 1.36667 0.00000 0.00000 0.00000
7 3PX 0.20509 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.47543 -0.48434 0.00000
9 3PZ 0.00000 -0.63739 0.00000 0.00000 0.00000
10 4XX 0.00000 -1.06669 0.00000 0.00000 0.00000
11 4YY 0.00000 0.52157 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.03352 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.88032
14 4XZ 0.78333 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.14936 0.79711 0.00000
16 2 H 1S 0.00000 -0.62444 0.10082 0.53880 0.00000
17 2S 0.00000 -0.09240 0.10360 -0.20183 0.00000
18 3PX -0.30081 0.00000 0.00000 0.00000 -0.70898
19 3PY 0.00000 -0.16179 0.47871 0.33454 0.00000
20 3PZ 0.00000 0.15755 0.58312 -0.23009 0.00000
21 3 H 1S 0.00000 -0.62444 -0.10082 -0.53880 0.00000
22 2S 0.00000 -0.09240 -0.10360 0.20183 0.00000
23 3PX -0.30081 0.00000 0.00000 0.00000 0.70898
24 3PY 0.00000 0.16179 0.47871 0.33454 0.00000
25 3PZ 0.00000 0.15755 -0.58312 0.23009 0.00000
21 22 23 24 25
(B1)--V (A1)--V (A1)--V (B2)--V (A1)--V
EIGENVALUES -- 2.66737 3.02775 3.30725 3.53192 3.69256
1 1 O 1S 0.00000 0.02061 -0.24674 0.00000 -0.40238
2 2S 0.00000 -0.18289 0.19919 0.00000 0.17073
3 2PX -0.01346 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 -0.69231 0.00000
5 2PZ 0.00000 0.04714 -0.43752 0.00000 0.45879
6 3S 0.00000 0.13069 2.84708 0.00000 2.59923
7 3PX -0.41764 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -1.34151 0.00000
9 3PZ 0.00000 -0.46082 -0.86155 0.00000 0.11999
10 4XX 0.00000 -0.02043 -1.19149 0.00000 -1.13988
11 4YY 0.00000 -0.75094 -0.04468 0.00000 -1.93673
12 4ZZ 0.00000 0.94801 -0.29806 0.00000 -1.57910
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.73710 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 1.48384 0.00000
16 2 H 1S 0.00000 -0.09033 -0.78170 1.18654 0.65877
17 2S 0.00000 -0.04408 -0.57548 0.53711 -0.27983
18 3PX 0.76301 0.00000 0.00000 0.00000 0.00000
19 3PY 0.00000 0.44659 0.76575 -0.80600 -0.48610
20 3PZ 0.00000 0.67747 -0.45745 0.70117 0.42908
21 3 H 1S 0.00000 -0.09033 -0.78170 -1.18654 0.65877
22 2S 0.00000 -0.04408 -0.57548 -0.53711 -0.27983
23 3PX 0.76301 0.00000 0.00000 0.00000 0.00000
24 3PY 0.00000 -0.44659 -0.76575 -0.80600 0.48610
25 3PZ 0.00000 0.67747 -0.45745 -0.70117 0.42908
DENSITY MATRIX.
1 2 3 4 5
1 1 O 1S 2.07560
2 2S -0.17531 0.49940
3 2PX 0.00000 0.00000 0.82941
4 2PY 0.00000 0.00000 0.00000 0.52850
5 2PZ -0.04916 0.08100 0.00000 0.00000 0.63908
6 3S -0.23028 0.54044 0.00000 0.00000 0.35965
7 3PX 0.00000 0.00000 0.63696 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.25427 0.00000
9 3PZ -0.04694 0.08837 0.00000 0.00000 0.41191
10 4XX -0.01172 -0.00846 0.00000 0.00000 0.00034
11 4YY -0.01417 -0.00178 0.00000 0.00000 -0.00493
12 4ZZ -0.00814 -0.01371 0.00000 0.00000 -0.05178
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03748 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02967 0.00000
16 2 H 1S -0.03839 0.09188 0.00000 0.25094 -0.19574
17 2S 0.01065 -0.02401 0.00000 0.16173 -0.13280
18 3PX 0.00000 0.00000 0.02703 0.00000 0.00000
19 3PY 0.00761 -0.01609 0.00000 -0.00625 0.01638
20 3PZ -0.00744 0.01533 0.00000 0.01629 0.00874
21 3 H 1S -0.03839 0.09188 0.00000 -0.25094 -0.19574
22 2S 0.01065 -0.02401 0.00000 -0.16173 -0.13280
23 3PX 0.00000 0.00000 0.02703 0.00000 0.00000
24 3PY -0.00761 0.01609 0.00000 -0.00625 -0.01638
25 3PZ -0.00744 0.01533 0.00000 -0.01629 0.00874
6 7 8 9 10
6 3S 0.70355
7 3PX 0.00000 0.48917
8 3PY 0.00000 0.00000 0.12233
9 3PZ 0.26843 0.00000 0.00000 0.26816
10 4XX -0.00819 0.00000 0.00000 -0.00039 0.00025
11 4YY -0.00371 0.00000 0.00000 -0.00324 0.00013
12 4ZZ -0.03614 0.00000 0.00000 -0.03388 0.00020
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.02879 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01428 0.00000 0.00000
16 2 H 1S 0.00810 0.00000 0.12073 -0.11752 -0.00204
17 2S -0.08197 0.00000 0.07781 -0.08612 0.00007
18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000
19 3PY -0.00920 0.00000 -0.00301 0.00921 0.00031
20 3PZ 0.01933 0.00000 0.00784 0.00669 -0.00023
21 3 H 1S 0.00810 0.00000 -0.12073 -0.11752 -0.00204
22 2S -0.08197 0.00000 -0.07781 -0.08612 0.00007
23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000
24 3PY 0.00920 0.00000 -0.00301 -0.00921 -0.00031
25 3PZ 0.01933 0.00000 -0.00784 0.00669 -0.00023
11 12 13 14 15
11 4YY 0.00015
12 4ZZ 0.00052 0.00441
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00169
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167
16 2 H 1S 0.00133 0.01425 0.00000 0.00000 -0.01409
17 2S 0.00106 0.01088 0.00000 0.00000 -0.00908
18 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000
19 3PY -0.00010 -0.00108 0.00000 0.00000 0.00035
20 3PZ -0.00009 -0.00090 0.00000 0.00000 -0.00091
21 3 H 1S 0.00133 0.01425 0.00000 0.00000 0.01409
22 2S 0.00106 0.01088 0.00000 0.00000 0.00908
23 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000
24 3PY 0.00010 0.00108 0.00000 0.00000 0.00035
25 3PZ -0.00009 -0.00090 0.00000 0.00000 0.00091
16 17 18 19 20
16 2 H 1S 0.20703
17 2S 0.11577 0.07720
18 3PX 0.00000 0.00000 0.00088
19 3PY -0.01233 -0.00505 0.00000 0.00117
20 3PZ 0.00846 0.00296 0.00000 -0.00050 0.00104
21 3 H 1S -0.03128 -0.03782 0.00000 -0.00640 -0.00701
22 2S -0.03782 -0.02179 0.00000 -0.00123 -0.00701
23 3PX 0.00000 0.00000 0.00088 0.00000 0.00000
24 3PY 0.00640 0.00123 0.00000 -0.00102 0.00011
25 3PZ -0.00701 -0.00701 0.00000 -0.00011 0.00003
21 22 23 24 25
21 3 H 1S 0.20703
22 2S 0.11577 0.07720
23 3PX 0.00000 0.00000 0.00088
24 3PY 0.01233 0.00505 0.00000 0.00117
25 3PZ 0.00846 0.00296 0.00000 0.00050 0.00104
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.07560
2 2S -0.04097 0.49940
3 2PX 0.00000 0.00000 0.82941
4 2PY 0.00000 0.00000 0.00000 0.52850
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63908
6 3S -0.03852 0.41271 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.31945 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.12752 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20658
10 4XX -0.00039 -0.00463 0.00000 0.00000 0.00000
11 4YY -0.00048 -0.00097 0.00000 0.00000 0.00000
12 4ZZ -0.00027 -0.00750 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.00130 0.02238 0.00000 0.05586 0.03425
17 2S 0.00073 -0.00907 0.00000 0.01880 0.01214
18 3PX 0.00000 0.00000 0.00377 0.00000 0.00000
19 3PY -0.00033 0.00421 0.00000 0.00113 0.00413
20 3PZ -0.00025 0.00316 0.00000 0.00411 -0.00051
21 3 H 1S -0.00130 0.02238 0.00000 0.05586 0.03425
22 2S 0.00073 -0.00907 0.00000 0.01880 0.01214
23 3PX 0.00000 0.00000 0.00377 0.00000 0.00000
24 3PY -0.00033 0.00421 0.00000 0.00113 0.00413
25 3PZ -0.00025 0.00316 0.00000 0.00411 -0.00051
6 7 8 9 10
6 3S 0.70355
7 3PX 0.00000 0.48917
8 3PY 0.00000 0.00000 0.12233
9 3PZ 0.00000 0.00000 0.00000 0.26816
10 4XX -0.00572 0.00000 0.00000 0.00000 0.00025
11 4YY -0.00259 0.00000 0.00000 0.00000 0.00004
12 4ZZ -0.02526 0.00000 0.00000 0.00000 0.00007
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.00343 0.00000 0.05528 0.04230 -0.00033
17 2S -0.05576 0.00000 0.02950 0.02567 0.00003
18 3PX 0.00000 0.00570 0.00000 0.00000 0.00000
19 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004
20 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002
21 3 H 1S 0.00343 0.00000 0.05528 0.04230 -0.00033
22 2S -0.05576 0.00000 0.02950 0.02567 0.00003
23 3PX 0.00000 0.00570 0.00000 0.00000 0.00000
24 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004
25 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002
11 12 13 14 15
11 4YY 0.00015
12 4ZZ 0.00017 0.00441
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00169
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167
16 2 H 1S 0.00054 0.00444 0.00000 0.00000 0.00459
17 2S 0.00047 0.00462 0.00000 0.00000 0.00055
18 3PX 0.00000 0.00000 0.00000 0.00030 0.00000
19 3PY 0.00001 0.00037 0.00000 0.00000 0.00008
20 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005
21 3 H 1S 0.00054 0.00444 0.00000 0.00000 0.00459
22 2S 0.00047 0.00462 0.00000 0.00000 0.00055
23 3PX 0.00000 0.00000 0.00000 0.00030 0.00000
24 3PY 0.00001 0.00037 0.00000 0.00000 0.00008
25 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005
16 17 18 19 20
16 2 H 1S 0.20703
17 2S 0.07621 0.07720
18 3PX 0.00000 0.00000 0.00088
19 3PY 0.00000 0.00000 0.00000 0.00117
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
21 3 H 1S -0.00160 -0.00845 0.00000 0.00040 0.00000
22 2S -0.00845 -0.01122 0.00000 0.00016 0.00000
23 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
24 3PY 0.00040 0.00016 0.00000 0.00009 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.20703
22 2S 0.07621 0.07720
23 3PX 0.00000 0.00000 0.00088
24 3PY 0.00000 0.00000 0.00000 0.00117
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
Gross orbital populations:
1
1 1 O 1S 1.99265
2 2S 0.89940
3 2PX 1.15639
4 2PY 0.81583
5 2PZ 0.94567
6 3S 0.94947
7 3PX 0.82001
8 3PY 0.42225
9 3PZ 0.61587
10 4XX -0.01112
11 4YY -0.00170
12 4ZZ -0.00950
13 4XY 0.00000
14 4XZ 0.00229
15 4YZ 0.01219
16 2 H 1S 0.49501
17 2S 0.16155
18 3PX 0.01065
19 3PY 0.01495
20 3PZ 0.01298
21 3 H 1S 0.49501
22 2S 0.16155
23 3PX 0.01065
24 3PY 0.01495
25 3PZ 0.01298
Condensed to atoms (all electrons):
1 2 3
1 O 8.041824 0.283932 0.283932
2 H 0.283932 0.439736 -0.028512
3 H 0.283932 -0.028512 0.439736
Mulliken atomic charges:
1
1 O -0.609688
2 H 0.304844
3 H 0.304844
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 O -0.481242
2 H 0.240621
3 H 0.240621
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 19.0917
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.0441 Tot= 2.0441
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.1377 YY= -4.3007 ZZ= -5.9737
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.3336 YY= 1.5033 ZZ= -0.1697
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1627 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2981 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1935 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.1252 YYYY= -6.1246 ZZZZ= -6.2919 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.1263 XXZZ= -1.9561 YYZZ= -1.7369
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.120183439280D+00 E-N=-1.988512471982D+02 KE= 7.582675808022D+01
Symmetry A1 KE= 6.767585260164D+01
Symmetry A2 KE= 3.720144652305D-35
Symmetry B1 KE= 4.592972961059D+00
Symmetry B2 KE= 3.557932517523D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -19.13804 29.03227
2 (A1)--O -0.99741 2.58267
3 (B2)--O -0.51486 1.77897
4 (A1)--O -0.37120 2.22299
5 (B1)--O -0.29200 2.29649
6 (A1)--V 0.06535 1.16586
7 (B2)--V 0.15123 1.24670
8 (B2)--V 0.75662 2.07403
9 (A1)--V 0.80569 2.98193
10 (B1)--V 0.89133 3.55446
11 (A1)--V 0.89364 2.57335
12 (B2)--V 1.01554 3.17257
13 (A1)--V 1.17567 2.33295
14 (A2)--V 1.52969 2.51137
15 (A1)--V 1.53704 2.49579
16 (B1)--V 1.64336 2.60456
17 (A1)--V 2.23883 3.42412
18 (B2)--V 2.26875 3.11349
19 (B2)--V 2.45013 3.80558
20 (A2)--V 2.64057 3.56265
21 (B1)--V 2.66737 3.55736
22 (A1)--V 3.02775 4.02403
23 (A1)--V 3.30725 6.44399
24 (B2)--V 3.53192 5.58202
25 (A1)--V 3.69256 8.73890
Total kinetic energy from orbitals= 7.582675808022D+01
Exact polarizability: 2.994 0.000 7.506 0.000 0.000 5.563
Approx polarizability: 3.295 0.000 9.170 0.000 0.000 6.987
Full mass-weighted force constant matrix:
Low frequencies --- -74.7282 -40.6317 -32.2247 -0.0011 0.0006 0.0009
Low frequencies --- 1665.8853 3800.9086 3913.4304
Diagonal vibrational polarizability:
0.0000000 0.0352412 0.6834762
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering Results of frequency calculation.
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A1 A1 B2
Frequencies -- 1665.8853 3800.9086 3913.4304
Red. masses -- 1.0826 1.0452 1.0810
Frc consts -- 1.7702 8.8969 9.7543
IR Inten -- 70.1679 1.6369 20.0555
Atom AN X Y Z X Y Z X Y Z
1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00
2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44
3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 8 and mass 15.99491
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Molecular mass: 18.01056 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 2.27488 4.14510 6.41997
X 0.00000 0.00000 1.00000
Y 1.00000 0.00000 0.00000
Z 0.00000 1.00000 0.00000
This molecule is an asymmetric top.
Rotational symmetry number 2.
Rotational temperatures (Kelvin) 38.07410 20.89547 13.49130
Rotational constants (GHZ): 793.33639 435.39149 281.11343
Zero-point vibrational energy 56106.2 (Joules/Mol)
13.40970 (Kcal/Mol)
Vibrational temperatures: 2396.83 5468.65 5630.55
(Kelvin)
Zero-point correction= 0.021370 (Hartree/Particle)
Thermal correction to Energy= 0.024205
Thermal correction to Enthalpy= 0.025149
Thermal correction to Gibbs Free Energy= 0.003713
Sum of electronic and zero-point Energies= -76.398367
Sum of electronic and thermal Energies= -76.395532
Sum of electronic and thermal Enthalpies= -76.394588
Sum of electronic and thermal Free Energies= -76.416024
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 15.189 6.003 45.117
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 34.608
Rotational 0.889 2.981 10.502
Vibrational 13.411 0.041 0.006
Q Log10(Q) Ln(Q)
Total Bot 0.196041D-01 -1.707654 -3.932019
Total V=0 0.132347D+09 8.121716 18.700941
Vib (Bot) 0.148173D-09 -9.829230 -22.632638
Vib (V=0) 0.100032D+01 0.000140 0.000323
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.300432D+07 6.477746 14.915562
Rotational 0.440382D+02 1.643829 3.785057
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.000061549 0.000000000 0.000046213
2 1 -0.000133329 0.000000000 0.000113483
3 1 0.000071780 0.000000000 -0.000159696
-------------------------------------------------------------------
Cartesian Forces: Max 0.000159696 RMS 0.000086432
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000247736 RMS 0.000169108
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1 R2 A1
R1 0.53461
R2 -0.00724 0.53461
A1 0.03251 0.03251 0.16751
Eigenvalues --- 0.16173 0.53315 0.54185
Angle between quadratic step and forces= 25.41 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00086264 RMS(Int)= 0.00000039
Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.82409 0.00011 0.00000 0.00012 0.00012 1.82421
R2 1.82409 0.00011 0.00000 0.00012 0.00012 1.82421
A1 1.80916 0.00025 0.00000 0.00143 0.00143 1.81060
Item Value Threshold Converged?
Maximum Force 0.000248 0.000450 YES
RMS Force 0.000169 0.000300 YES
Maximum Displacement 0.000912 0.001800 YES
RMS Displacement 0.000863 0.001200 YES
Predicted change in Energy=-1.907574D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9653 -DE/DX = 0.0001 !
! R2 R(1,3) 0.9653 -DE/DX = 0.0001 !
! A1 A(2,1,3) 103.6574 -DE/DX = 0.0002 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-COLUMBUS1\Freq\RB3LYP\6-31G(d,p)\H2O1\HT3\29-Apr-2004\0\\#N G
EOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D,P) FREQ\\Wate
r molecule geometry optimisation B3LYP with 6-31G** basis set Full pop
ulation analysis and frequency calculation\\0,1\O,-0.0954099798,0.,-0.
0716358391\H,-0.0739943406,0.,0.8933912139\H,0.8372741786,0.,-0.320304
5009\\Version=DEC-AXP-OSF/1-G03RevB.05\State=1-A1\HF=-76.4197364\RMSD=
1.576e-11\RMSF=8.643e-05\Dipole=0.6431221,0.,0.4828697\DipoleDeriv=-0.
3535012,0.,0.0401468,0.,-0.713397,0.,0.0401468,0.,-0.3768287,0.2766555
,0.,-0.0654905,0.,0.3566985,0.,-0.0327065,0.,0.0885094,0.0768457,0.,0.
0253436,0.,0.3566985,0.,-0.0074403,0.,0.2883193\Polar=6.2637497,0.,2.9
93649,-0.9329592,0.,6.8058491\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.5342
5555,0.,-0.00007035,-0.10180623,0.,0.59341044,-0.04519815,0.,-0.045778
33,0.04973064,0.,0.00003517,0.,0.,-0.00012408,0.01863153,0.,-0.5186348
4,-0.00711147,0.,0.53518634,-0.48905740,0.,0.14758456,-0.00453248,0.,-
0.01152006,0.49358988,0.,0.00003517,0.,0.,0.00008891,0.,0.,-0.00012408
,0.08317470,0.,-0.07477560,0.05288980,0.,-0.01655150,-0.13606450,0.,0.
09132710\\-0.00006155,0.,-0.00004621,0.00013333,0.,-0.00011348,-0.0000
7178,0.,0.00015970\\\@
Successful Gaussian jobs end with a quotation chosen randomly from a collection stored internally.
CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS.
NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES.
THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU,
AND CARES WILL DROP OFF LIKE AUTUMN LEAVES.
-- JOHN MUIR
Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds.
File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 03 at Thu Apr 29 19:28:04 2004.
Output file (gzipped) water.log can be downloaded here. | ||||||||||
| Example 2. Single point energy calculation of a graphite sheet The following example is a single point energy calculation using the DFT hybrid functional B3LYP with the STO-3G basis set on a sheet of graphite. This is a two-dimensional periodic boundary condition (PBC) calculation. The periodic system is specified using the molecule specification for the unit cell. The only additional input required is the two translation vectors which are appended to the molecule specification (with no intervening blank line), indicating the replication directions. TV is used as an atomic symbol for the translation vectors. Note that only HF and DFT methods are currently available for PBC calculations. | ||||||||||
Input | ||||||||||
graphite.com
%chk=graphite
%Nprocl=4 Parallel execution with 4 processors via Linda.
%mem=500MB 500MB of dynamic memory requested.
#p b3lyp/sto-3g sp Single point energy calculation using the DFT hybrid functional B3LYP with STO-3G basis set.
Graphite Sheet B3LYP/STO-3G Single Point Calculation
0 1
C -0.0000 0.7100 0.0000
C -0.0000 -0.7100 0.0000
C -1.2298 1.4200 0.0000
C 1.2298 -1.4200 0.0000
Tv 2.4595 -0.0000 0.0000
Tv 0.0000 4.2600 -0.0000
Molecular specification section terminated with blank line.
Note: STO-3G is the default basis set in Gaussian. Input file (gzipped) graphite.com can be downloaded here. | ||||||||||
Output | ||||||||||
graphite.log
Entering Gaussian System, Link 0=/usr/local/testsoft/g03_linda/g03
Initial command:
/usr/local/testsoft/g03_linda/l1.exe /scratch/Gau-1058925.inp -scrdir=/scratch/
Entering Link 1 = /usr/local/testsoft/g03_linda/l1.exe PID= 1058996.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision B.05,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
**************************************************
Gaussian 03: DEC-AXP-OSF/1-G03RevB.05 8-Nov-2003
29-Apr-2004
**************************************************
%chk=graphite
%Nprocl=4
Will use up to 4 processors via Linda.
%mem=500MB
Default route: MaxDisk=25GB
------------------
#p b3lyp/sto-3g sp
------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 29 19:08:12 2004, MaxMem= 65536000 cpu: 0.2
(Enter /usr/local/testsoft/g03_linda/l101.exe)
----------------------------------------------------
Graphite Sheet B3LYP/STO-3G Single Point Calculation
----------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0.71 0.
C 0. -0.71 0.
C -1.2298 1.42 0.
C 1.2298 -1.42 0.
Tv 2.4595 0. 0.
Tv 0. 4.26 0.
Isotopes and Nuclear Properties:
Atom 1 2 3 4
IAtWgt= 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000
IAtSpn= 0 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000
AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000
Leave Link 101 at Thu Apr 29 19:08:14 2004, MaxMem= 65536000 cpu: 0.1
(Enter /usr/local/testsoft/g03_linda/l202.exe)
Before rotation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.710000 0.000000
2 6 0 0.000000 -0.710000 0.000000
3 6 0 -1.229800 1.420000 0.000000
4 6 0 1.229800 -1.420000 0.000000
5 -2 0 2.459500 0.000000 0.000000
6 -2 0 0.000000 4.260000 0.000000
---------------------------------------------------------------------
Lengths of translation vectors: 2.459500 4.260000
Angles of translation vectors: 90.000000
---------------------------------------------------------------------
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.710000 0.000000
2 6 0 0.000000 -0.710000 0.000000
3 6 0 -1.229800 1.420000 0.000000
4 6 0 1.229800 -1.420000 0.000000
5 -2 0 2.459500 0.000000 0.000000
6 -2 0 0.000000 4.260000 0.000000
---------------------------------------------------------------------
Lengths of translation vectors: 2.459500 4.260000
Angles of translation vectors: 90.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.420000 0.000000
3 C 1.420038 2.459534 0.000000
4 C 2.459534 1.420038 3.757024 0.000000
5 TV 2.559930 2.559930 3.953142 1.878447 0.000000
6 TV 3.550000 4.970000 3.094836 5.811610 4.919018
6
6 TV 0.000000
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry C4
Framework group C1[X(C4)]
Deg. of freedom 6
Full point group C1 NOp 1
Leave Link 202 at Thu Apr 29 19:08:15 2004, MaxMem= 65536000 cpu: 0.2
(Enter /usr/local/testsoft/g03_linda/l301.exe)
Standard basis: STO-3G (5D, 7F)
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
20 basis functions, 60 primitive gaussians, 20 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 60.8082121507 Hartrees.
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F
Leave Link 301 at Thu Apr 29 19:08:17 2004, MaxMem= 65536000 cpu: 0.1
(Enter /usr/local/testsoft/g03_linda/linda-exe/l302.exel)
FOutLm= 100.00.
Periodicity: 1 1 0
Max integer dimensions: 22 13 0
PBC vector 1 X= 4.6478 Y= 0.0000 Z= 0.0000
PBC vector 2 X= 0.0000 Y= 8.0502 Z= 0.0000
Recp vector 1 X= 0.2152 Y= 0.0000 Z= 0.0000
Recp vector 2 X= 0.0000 Y= 0.1242 Z= 0.0000
Generated k point mesh (from -Pi to Pi):
K space mesh: X= 66 Y= 38 Z= 0
A half-cell shift: 1
Using k point mesh (from -Pi to Pi):
K space mesh: X= 66 Y= 38 Z= 0
A half-cell shift: 1
CountK=T Total number of k points: 0
CountK=T Total number of k points: 1254
NPDir=2 NMtPBC= 1215 NCelOv= 125 NCel= 1215 NClECP= 125 NCelD= 125
NCelK= 1215 NCelE2= 1215 NClLst= 62 CellRange= 100.0.
One-electron integrals computed using PRISM.
NBasis= 20 RedAO= T NBF= 20
NBsUse= 20 1.00D-06 NBFU= 20
Precomputing XC quadrature grid using
IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0.
RepCel: MaxNCR= 125 NClRep= 125 NMtPBC= 1215.
NRdTot= 264 NPtTot= 33936 NUsed= 37785 NTot= 37817
NSgBfM= 816 840 840 888.
Leave Link 302 at Thu Apr 29 19:08:32 2004, MaxMem= 65536000 cpu: 3.9
(Enter /usr/local/testsoft/g03_linda/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 29 19:08:36 2004, MaxMem= 65536000 cpu: 0.2
(Enter /usr/local/testsoft/g03_linda/l401.exe)
Harris functional with IExCor= 402 diagonalized for initial guess.
RepCel: MaxNCR= 125 NClRep= 125 NMtPBC= 1215.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Harris En= -1872.95190300768
Leave Link 401 at Thu Apr 29 19:09:16 2004, MaxMem= 65536000 cpu: 14.2
(Enter /usr/local/testsoft/g03_linda/linda-exe/l502.exel)
Warning! Cutoffs for single-point calculations used.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
NCelOv= 125 NClRep= 125 NMtPBC= 1215 NRecip= 2430 NKPnt= 1254.
Two-electron integral symmetry not used.
37784 words used for storage of precomputed grid.
IEnd= 1866082 IEndB= 1866082 NGot= 65536000 MDV= 64196859
LenX= 64196859
Threshold for overlap eigenvalues 1.000D-06
Ratio Low Low Low Low Low High
Min 6.423D-02 2.3D+00 2.0D+00 1.4D+00 1.4D+00 1.3D+00 1.6D-01
Max 9.552D-02 2.6D+00 2.5D+00 1.9D+00 1.9D+00 1.6D+00 2.2D-01
S in ortho basis: MxErrOnDiag= 0.5995D-14 MxErrOfDiag= 0.6651D-14
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 0 IDiag 1:
E= (Non-Variational)
Sum_Occ: Avg-Min 1.45719D+00 Max-Avg 3.27494D+00 Dif 4.73213D+00 (eV)
Alpha HOCO: -6.372885 LUCO: -6.056375 indirect gap: 0.316510 direct gap: 0.316510 (eV)
Diagonalized old Fock matrix for initial guess.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 40 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
FoFCou: FMM=T IPFlag= 0 FMFlag= 990000 FMFlg1= 4097
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T.
Symmetry not used in FoFCou.
FMM levels: 3 Number of levels for PrismC: 1
PrismC: NFx=2548039680 NFxT= 132 NFxU= 130.
RepCel: MaxNCR= 125 NClRep= 125 NMtPBC= 1215.
E= -150.609807126083
DIIS: error= 1.25D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -150.609807126083 IErMin= 1 ErrMin= 1.25D-02
ErrMax= 1.25D-02 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03
IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Sum_Occ: Avg-Min 1.67639D+00 Max-Avg 3.65506D+00 Dif 5.33145D+00 (eV)
Alpha HOCO: -2.435182 LUCO: -1.915451 indirect gap: 0.519730 direct gap: 0.519730 (eV)
GapD= 2.000 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
RMSDP=3.60D-05 MaxDP=6.65D-03 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
RMSU= 3.53D-05 CP: 1.00D+00
FoFJK: IHMeth= 1 ICntrl= 40 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
PrismC: NFx=2548039680 NFxT= 132 NFxU= 81.
RepCel: MaxNCR= 125 NClRep= 125 NMtPBC= 1215.
E= -150.610155390719 Delta-E= -0.000348264635 Rises=F Damp=T
DIIS: error= 1.40D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -150.610155390719 IErMin= 2 ErrMin= 1.40D-04
ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.16D-03
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
Coeff-Com: 0.601D-03 0.999D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.601D-03 0.999D+00
Sum_Occ: Avg-Min 1.67536D+00 Max-Avg 3.65458D+00 Dif 5.32994D+00 (eV)
Alpha HOCO: -2.443303 LUCO: -1.923468 indirect gap: 0.519835 direct gap: 0.519835 (eV)
RMSDP=2.02D-06 MaxDP=4.29D-04 DE=-3.48D-04 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
RMSU= 8.46D-07 CP: 1.00D+00 1.05D+00
FoFJK: IHMeth= 1 ICntrl= 40 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
PrismC: NFx=2548039680 NFxT= 132 NFxU= 28.
RepCel: MaxNCR= 125 NClRep= 125 NMtPBC= 1215.
E= -150.610155685331 Delta-E= -0.000000294612 Rises=F Damp=F
DIIS: error= 8.92D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -150.610155685331 IErMin= 3 ErrMin= 8.92D-06
ErrMax= 8.92D-06 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 1.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.540D-04-0.619D-01 0.106D+01
Coeff: -0.540D-04-0.619D-01 0.106D+01
Sum_Occ: Avg-Min 1.67525D+00 Max-Avg 3.65450D+00 Dif 5.32975D+00 (eV)
Alpha HOCO: -2.444002 LUCO: -1.924170 indirect gap: 0.519832 direct gap: 0.519832 (eV)
RMSDP=1.51D-07 MaxDP=3.06D-05 DE=-2.95D-07 OVMax= 0.00D+00
SCF Done: E(RB+HF-LYP) = -150.610155685 A.U. after 3 cycles SCF energy.
Convg = 0.1515D-06 -V/T = 2.0291
S**2 = 0.0000 The energies near the Fermi level and the direct and indirect band gaps are printed.
KE= 1.463515812414D+02 PE= 1.589983045690D+00 EE=-2.985517199724D+02
12 alpha orbitals occupied out of 20 functions.
HOCO at k-point 1244 kxyz= 11 20 1 -2.444002 eV Highest occupied crystal orbital.
LUCO at k-point 1244 kxyz= 11 20 1 -1.924170 eV Lowest unoccupied crystal orbital.
Indirect gap 0.519832 eV
Max direct gap at k-point 28 kxyz= 39 38 1 15.803132 eV
Min direct gap at k-point 1244 kxyz= 11 20 1 0.519832 eV
Leave Link 502 at Thu Apr 29 19:17:02 2004, MaxMem= 65536000 cpu: 153.0
(Enter /usr/local/testsoft/g03_linda/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -10.04360 -10.04274 -10.04210 -10.04097 -0.90452
Alpha occ. eigenvalues -- -0.69941 -0.65460 -0.42911 -0.38288 -0.24626
Alpha occ. eigenvalues -- -0.24620 -0.20625
Alpha virt. eigenvalues -- 0.04736 0.31449 0.31461 0.34901 0.39109
Alpha virt. eigenvalues -- 0.45086 0.73105 0.78033
Condensed to atoms (all electrons):
1 2 3 4
1 C 4.715260 0.448701 0.950629 -0.114589
2 C 0.448701 4.715260 -0.114589 0.950629
3 C 0.950629 -0.114589 4.715260 0.448700
4 C -0.114589 0.950629 0.448700 4.715260
Mulliken atomic charges:
1
1 C 0.000000
2 C 0.000000
3 C 0.000000
4 C 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 C 0.000000
3 C 0.000000
4 C 0.000000
Sum of Mulliken charges= 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Leave Link 601 at Thu Apr 29 19:17:04 2004, MaxMem= 65536000 cpu: 0.1
(Enter /usr/local/testsoft/g03_linda/l9999.exe)
1\1\GINC-COLUMBUS1\SP\RB3LYP\STO-3G\C4\HT3\29-Apr-2004\0\\#P B3LYP/STO
-3G SP\\Graphite Sheet B3LYP/STO-3G Single Point Calculation\\0,1\C,0.
,0.71,0.\C,0.,-0.71,0.\C,-1.2298,1.42,0.\C,1.2298,-1.42,0.\TV,2.4595,0
.,0.\TV,0.,4.26,0.\\Version=DEC-AXP-OSF/1-G03RevB.05\HF=-150.6101557\R
MSD=1.515e-07\Dipole=0.,0.,0.\PG=C01 [X(C4)]\\@
YOU CAN LEAD A BOY TO COLLEGE....
BUT YOU CANNOTMAKE HIM THINK....,
ELBERT HUBBARD
Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds.
File lengths (MBytes): RWF= 226 Int= 0 D2E= 0 Chk= 14 Scr= 1
Normal termination of Gaussian 03 at Thu Apr 29 19:17:10 2004.
Output file (gzipped) graphite.log can be downloaded here. |