Cite this work as:
Gaussian 98, Revision A.6,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery,
Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G.
Liu,
A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
***************************************
Gaussian 98: SGI-G98RevA.6 19-Oct-1998
28-Apr-2000
***************************************
%chk=h2o.chk
---------------------------
#b3lyp/6-31G(d,p) fopt freq
---------------------------
1/14=-1,18=20,26=3,38=1/1,3;
2/9=110,14=103,17=6,18=5/2;
3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4,42=-5/2;
6/7=2,8=2,9=2,10=2,28=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=2,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4,42=-5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------------------------------------
H2O optimization and frequency analysis
---------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H
O
1 B1
H
2 B1 1
A1
Variables:
B1
1.4
A1
104.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.4 estimate
D2E/DX2
!
! R2 R(2,3)
1.4 estimate
D2E/DX2
!
! A1 A(1,2,3)
104.
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
1
0 0.000000
0.000000 0.000000
2
8
0 0.000000
0.000000 1.400000
3
1
0 1.358414
0.000000 1.738691
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 1.400000
0.000000
3 H 2.206430
1.400000 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
1
0 0.000000
1.103215 -0.689541
2
8
0 0.000000
0.000000 0.172385
3
1
0 0.000000 -1.103215
-0.689541
---------------------------------------------------------------------
Rotational constants (GHZ): 380.0209066
206.0068945 133.5891005
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
6.2875741200 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 NBFU=
12 2 4
7
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B1)
(B2) (A1)
Virtual (A1) (B2)
(A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1)
(A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
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) = -76.2709656898
A.U. after 12 cycles
Convg = 0.7814D-08
-V/T = 2.0159
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A1) (A1) (B2)
(A1) (B1)
Virtual (A1) (B2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2)
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.19583 -0.89503
-0.40270 -0.35005 -0.28077
Alpha virt. eigenvalues -- -0.06671 -0.01553
0.66472 0.71377 0.86602
Alpha virt. eigenvalues -- 0.88229
1.02874 1.08554 1.60967 1.63697
Alpha virt. eigenvalues -- 1.70627
1.71738 1.76820 2.04612 2.20824
Alpha virt. eigenvalues -- 2.22159
2.32175 2.87264 3.10220 3.42280
Condensed to
atoms (all electrons):
1 2
3
1 H 0.579309 0.184194
-0.003871
2 O 0.184194 8.112349
0.184194
3 H -0.003871 0.184194
0.579309
Total atomic charges:
1
1 H 0.240369
2 O -0.480737
3 H 0.240369
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 O 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
25.9697
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
-1.9447 Tot= 1.9447
Quadrupole moment (Debye-Ang):
XX= -7.8802 YY=
-3.6777 ZZ= -5.9711
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= -0.3231 XYY=
0.0000
XXY= 0.0000 XXZ=
0.1358 XZZ= 0.0000 YZZ=
0.0000
YYZ= -2.3557 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -6.1046 YYYY= -11.5208 ZZZZ=
-10.0443 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-3.8282 XXZZ= -2.8606 YYZZ= -2.4696
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 6.287574119994D+00 E-N=-1.926714758697D+02 KE= 7.507799091863D+01
Symmetry A1 KE= 6.734385800977D+01
Symmetry A2 KE= 2.677839018063D-35
Symmetry B1 KE= 4.755037196312D+00
Symmetry B2 KE= 2.979095712548D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.009211319
0.000000000 0.114291002
2
8 0.099456333
0.000000000 -0.077703803
3
1 -0.108667651
0.000000000 -0.036587199
-------------------------------------------------------------------
Cartesian Forces: Max 0.114291002
RMS 0.068494936
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.114291002
RMS 0.094372921
Search for a local minimum.
Step number 1 out of a maximum of 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
0.14371
R2
0.00000 0.14371
A1
0.00000 0.00000 0.16000
Eigenvalues --- 0.14371
0.14371 0.16000
RFO step: Lambda=-1.06598367D-01.
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic
search.
-- Step size scaled by 0.460
Iteration 1 RMS(Cart)= 0.16104115 RMS(Int)=
0.00893471
Iteration 2 RMS(Cart)= 0.00656863 RMS(Int)=
0.00000916
Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)=
0.00000000
Iteration 4 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 2.64562
-0.11429 0.00000 -0.21004 -0.21004
2.43558
R2 2.64562
-0.11429 0.00000 -0.21004 -0.21004
2.43558
A1 1.81514
-0.02437 0.00000 -0.04205 -0.04205
1.77309
Item
Value Threshold Converged?
Maximum Force
0.114291 0.000450 NO
RMS Force
0.094373 0.000300 NO
Maximum Displacement 0.173926
0.001800 NO
RMS Displacement
0.166630 0.001200 NO
Predicted change in Energy=-6.481348D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.083922 0.000000
-1.201832
2
8
0 -0.111017 0.000000
0.086736
3
1
0 1.145829
0.000000 0.372179
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 1.288853
0.000000
3 H 1.997448
1.288853 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
1
0 0.000000
0.998724 -0.651738
2
8
0 0.000000
0.000000 0.162935
3
1
0 0.000000 -0.998724
-0.651738
---------------------------------------------------------------------
Rotational constants (GHZ): 425.3837893
251.3687690 158.0019139
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
6.8342081743 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 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)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2)
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
Integral accuracy reduced to 1.0D-05 until final iterations.
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
SCF Done: E(RB+HF-LYP) = -76.3202960752
A.U. after 10 cycles
Convg = 0.6814D-09
-V/T = 2.0152
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.004724534
0.000000000 0.115092746
2
8 0.105806498
0.000000000 -0.082665096
3
1 -0.110531031
0.000000000 -0.032427650
-------------------------------------------------------------------
Cartesian Forces: Max 0.115092746
RMS 0.070368755
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.114967987
RMS 0.094406830
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 information from points
1 2
Trust test= 7.61D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
R1 R2
A1
R1
0.12560
R2
-0.01811 0.12560
A1
-0.55302 -0.55302 5.69057
Eigenvalues --- 0.00000
0.14371 5.79806
RFO could not converge Lambda in 999 iterations.
Skip linear search -- no minimum in search direction.
Steepest descent instead of Quadratic search.
Iteration 1 RMS(Cart)= 0.04388793 RMS(Int)=
0.00012288
Iteration 2 RMS(Cart)= 0.00015099 RMS(Int)=
0.00000001
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 2.43558
-0.11497 0.00000 -0.05748 -0.05748
2.37809
R2 2.43558
-0.11497 0.00000 -0.05748 -0.05748
2.37809
A1 1.77309
-0.01740 0.00000 -0.00870 -0.00870
1.76440
Item
Value Threshold Converged?
Maximum Force
0.114968 0.000450 NO
RMS Force
0.094407 0.000300 NO
Maximum Displacement 0.046082
0.001800 NO
RMS Displacement
0.043808 0.001200 NO
Predicted change in Energy=-1.742382D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.088590 0.000000
-1.163870
2
8
0 -0.120517 0.000000
0.094158
3
1
0 1.107866
0.000000 0.367524
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 1.258433
0.000000
3 H 1.943366
1.258433 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
1
0 0.000000
0.971683 -0.639743
2
8
0 0.000000
0.000000 0.159936
3
1
0 0.000000 -0.971683
-0.639743
---------------------------------------------------------------------
Rotational constants (GHZ): 441.4852228
265.5539063 165.8156114
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
7.0003753003 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 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)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
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) = -76.3335782868
A.U. after 10 cycles
Convg = 0.3362D-08
-V/T = 2.0149
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.003515172
0.000000000 0.113590342
2
8 0.105850655
0.000000000 -0.082699595
3
1 -0.109365827
0.000000000 -0.030890747
-------------------------------------------------------------------
Cartesian Forces: Max 0.113590342
RMS 0.069820268
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.113464595
RMS 0.093058722
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 information from points
1 2 3
Trust test= 7.62D+02 RLast= 8.18D-02 DXMaxT set to 4.24D-01
The second derivative matrix:
R1 R2
A1
R1
0.08529
R2
-0.05842 0.08529
A1
-0.00477 -0.00477 0.31444
Maximum step size ( 0.424) exceeded in linear search.
-- Step size scaled by 0.535
Quartic linear search produced a step of 5.18922.
Iteration 1 RMS(Cart)= 0.15914442 RMS(Int)=
0.08083445
Iteration 2 RMS(Cart)= 0.06691516 RMS(Int)=
0.00011366
Iteration 3 RMS(Cart)= 0.00013295 RMS(Int)=
0.00000001
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 2.37809
-0.11346 -0.29830 0.00000 -0.29830
2.07980
R2 2.37809
-0.11346 -0.29830 0.00000 -0.29830
2.07980
A1 1.76440
-0.01521 -0.04514 0.00000 -0.04514
1.71926
Item
Value Threshold Converged?
Maximum Force
0.113465 0.000450 NO
RMS Force
0.093059 0.000300 NO
Maximum Displacement 0.236857
0.001800 NO
RMS Displacement
0.224739 0.001200 NO
Predicted change in Energy=-2.583326D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.030571 0.000000
-1.034223
2
8
0 -0.083317 0.000000
0.065094
3
1
0 0.996106
0.000000 0.279864
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 1.100581
0.000000
3 H 1.667600
1.100581 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
1
0 0.000000
0.833800 -0.574697
2
8
0 0.000000
0.000000 0.143674
3
1
0 0.000000 -0.833800
-0.574697
---------------------------------------------------------------------
Rotational constants (GHZ): 547.0788126
360.6436920 217.3577517
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
8.0103862952 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 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)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
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) = -76.3949091093
A.U. after 11 cycles
Convg = 0.1448D-08
-V/T = 2.0123
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 -0.004500055
0.000000000 0.083002838
2
8 0.086126016
0.000000000 -0.067289018
3
1 -0.081625961
0.000000000 -0.015713820
-------------------------------------------------------------------
Cartesian Forces: Max 0.086126016
RMS 0.053504876
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.083123128
RMS 0.067872589
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points
2 3 4
The second derivative matrix:
R1 R2
A1
R1
0.12239
R2
-0.02132 0.12239
A1
0.00433 0.00433 0.30358
Eigenvalues --- 0.10088
0.14371 0.30377
RFO step: Lambda=-1.94214637D-03.
Quartic linear search produced a step of 0.89060.
Iteration 1 RMS(Cart)= 0.12745248 RMS(Int)=
0.07096745
Iteration 2 RMS(Cart)= 0.06182674 RMS(Int)=
0.00011368
Iteration 3 RMS(Cart)= 0.00011043 RMS(Int)=
0.00000001
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 2.07980
-0.08312 -0.26566 -0.02078 -0.28644 1.79336
R2 2.07980
-0.08312 -0.26566 -0.02078 -0.28644 1.79336
A1 1.71926
0.00108 -0.04020 0.07847 0.03827
1.75753
Item
Value Threshold Converged?
Maximum Force
0.083123 0.000450 NO
RMS Force
0.067873 0.000300 NO
Maximum Displacement 0.197297
0.001800 NO
RMS Displacement
0.188179 0.001200 NO
Predicted change in Energy=-8.419196D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.026620 0.000000
-0.906457
2
8
0 -0.053954 0.000000
0.042154
3
1
0 0.873092
0.000000 0.245121
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.949005
0.000000
3 H 1.461373
0.949005 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
1
0 0.000000
0.730687 -0.484451
2
8
0 0.000000
0.000000 0.121113
3
1
0 0.000000 -0.730687
-0.484451
---------------------------------------------------------------------
Rotational constants (GHZ): 769.8896342
469.6126953 291.6896061
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
9.2839164636 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 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) (A1) (B1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
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) = -76.4188637786
A.U. after 10 cycles
Convg = 0.5452D-08
-V/T = 2.0069
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 -0.005730771
0.000000000 -0.019264501
2
8 -0.011575093
0.000000000 0.009043454
3
1 0.017305864
0.000000000 0.010221047
-------------------------------------------------------------------
Cartesian Forces: Max 0.019264501
RMS 0.010665064
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.019091441
RMS 0.016891201
Search for a local minimum.
Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points
4 5
Trust test= 2.85D+00 RLast= 4.07D-01 DXMaxT set to 6.00D-01
The second derivative matrix:
R1 R2
A1
R1
0.25281
R2
0.10910 0.25281
A1
0.03786 0.03786 0.30041
Eigenvalues --- 0.14371
0.26941 0.39290
RFO step: Lambda=-3.97020798D-04.
Quartic linear search produced a step of -0.11848.
Iteration 1 RMS(Cart)= 0.03521652 RMS(Int)=
0.00037700
Iteration 2 RMS(Cart)= 0.00028443 RMS(Int)=
0.00000007
Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 1.79336
0.01909 0.03394 -0.00182 0.03211
1.82547
R2 1.79336
0.01909 0.03394 -0.00182 0.03211
1.82547
A1 1.75753
0.01127 -0.00453 0.03668 0.03215
1.78967
Item
Value Threshold Converged?
Maximum Force
0.019091 0.000450 NO
RMS Force
0.016891 0.000300 NO
Maximum Displacement 0.034556
0.001800 NO
RMS Displacement
0.035343 0.001200 NO
Predicted change in Energy=-6.066447D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.082512 0.000000
-0.891845
2
8
0 -0.094813 0.000000
0.074076
3
1
0 0.845391
0.000000 0.295818
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.965999
0.000000
3 H 1.507165
0.965999 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
1
0 0.000000
0.753583 -0.483499
2
8
0 0.000000
0.000000 0.120875
3
1
0 0.000000 -0.753583
-0.483499
---------------------------------------------------------------------
Rotational constants (GHZ): 772.9244023
441.5099002 280.9981363
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
9.1159589823 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 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) (A1) (A2)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
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) = -76.4197006687
A.U. after 9 cycles
Convg = 0.1442D-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
1 -0.001890420
0.000000000 -0.000043094
2
8 0.002305940
0.000000000 -0.001801598
3
1 -0.000415520
0.000000000 0.001844692
-------------------------------------------------------------------
Cartesian Forces: Max 0.002305940
RMS 0.001321372
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.003451633
RMS 0.001992862
Search for a local minimum.
Step number 6 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points
4 5 6
Trust test= 1.38D+00 RLast= 5.56D-02 DXMaxT set to 6.00D-01
The second derivative matrix:
R1 R2
A1
R1
0.36029
R2
0.21658 0.36029
A1
0.01701 0.01701 0.20916
Eigenvalues --- 0.14371
0.20759 0.57843
RFO step: Lambda=-4.98756995D-05.
Quartic linear search produced a step of 0.08070.
Iteration 1 RMS(Cart)= 0.00959356 RMS(Int)=
0.00005324
Iteration 2 RMS(Cart)= 0.00004653 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 1.82547
0.00002 0.00259 -0.00293 -0.00034 1.82513
R2 1.82547
0.00002 0.00259 -0.00293 -0.00034 1.82513
A1 1.78967
0.00345 0.00259 0.01431 0.01690
1.80657
Item
Value Threshold Converged?
Maximum Force
0.003452 0.000450 NO
RMS Force
0.001993 0.000300 NO
Maximum Displacement 0.009875
0.001800 NO
RMS Displacement
0.009570 0.001200 NO
Predicted change in Energy=-2.973811D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.087698 0.000000
-0.894060
2
8
0 -0.091836 0.000000
0.071750
3
1
0 0.846287
0.000000 0.301385
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.965819
0.000000
3 H 1.517042
0.965819 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
1
0 0.000000
0.758521 -0.478298
2
8
0 0.000000
0.000000 0.119575
3
1
0 0.000000 -0.758521
-0.478298
---------------------------------------------------------------------
Rotational constants (GHZ): 789.8232919
435.7796177 280.8323067
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
9.1153066814 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 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) (A1) (A2)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
SCF Done: E(RB+HF-LYP) = -76.4197350729
A.U. after 7 cycles
Convg = 0.1458D-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
1 -0.000337915
0.000000000 0.000354993
2
8 0.000764113
0.000000000 -0.000596990
3
1 -0.000426197
0.000000000 0.000241997
-------------------------------------------------------------------
Cartesian Forces: Max 0.000764113
RMS 0.000397308
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000613959
RMS 0.000458636
Search for a local minimum.
Step number 7 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points
4 5 6 7
Trust test= 1.16D+00 RLast= 1.69D-02 DXMaxT set to 6.00D-01
The second derivative matrix:
R1 R2
A1
R1
0.34196
R2
0.19825 0.34196
A1
0.03309 0.03309 0.16925
Eigenvalues --- 0.14371
0.16344 0.54602
RFO step: Lambda=-7.27877250D-07.
Quartic linear search produced a step of 0.22480.
Iteration 1 RMS(Cart)= 0.00206149 RMS(Int)=
0.00000322
Iteration 2 RMS(Cart)= 0.00000323 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 1.82513
-0.00036 -0.00008 -0.00083 -0.00091 1.82423
R2 1.82513
-0.00036 -0.00008 -0.00083 -0.00091 1.82423
A1 1.80657
0.00061 0.00380 0.00022 0.00402
1.81059
Item
Value Threshold Converged?
Maximum Force
0.000614 0.000450 NO
RMS Force
0.000459 0.000300 NO
Maximum Displacement 0.001931
0.001800 NO
RMS Displacement
0.002060 0.001200 NO
Predicted change in Energy=-1.569188D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.091073 0.000000
-0.892467
2
8
0 -0.093269 0.000000
0.072870
3
1
0 0.843924
0.000000 0.304275
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.965339
0.000000
3 H 1.518687
0.965339 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
1
0 0.000000
0.759344 -0.476841
2
8
0 0.000000
0.000000 0.119210
3
1
0 0.000000 -0.759344
-0.476841
---------------------------------------------------------------------
Rotational constants (GHZ): 794.6576679
434.8360292 281.0472194
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
9.1192837162 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 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
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
SCF Done: E(RB+HF-LYP) = -76.4197366372
A.U. after 6 cycles
Convg = 0.4587D-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
1 0.000000272
0.000000000 0.000010163
2
8 0.000009524
0.000000000 -0.000007441
3
1 -0.000009796
0.000000000 -0.000002722
-------------------------------------------------------------------
Cartesian Forces: Max 0.000010163
RMS 0.000006261
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000010163
RMS 0.000008304
Search for a local minimum.
Step number 8 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points
5 6 7 8
Trust test= 9.97D-01 RLast= 4.22D-03 DXMaxT set to 6.00D-01
The second derivative matrix:
R1 R2
A1
R1
0.34627
R2
0.20256 0.34627
A1
0.03760 0.03760 0.16987
Eigenvalues --- 0.14371
0.16255 0.55615
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of 0.00526.
Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)=
0.00000000
Iteration 2 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 1.82423
-0.00001 0.00000 -0.00001 -0.00002
1.82421
R2 1.82423
-0.00001 0.00000 -0.00001 -0.00002
1.82421
A1 1.81059
0.00000 0.00002 -0.00002 0.00001
1.81060
Item
Value Threshold Converged?
Maximum Force
0.000010 0.000450 YES
RMS Force
0.000008 0.000300 YES
Maximum Displacement 0.000013
0.001800 YES
RMS Displacement
0.000012 0.001200 YES
Predicted change in Energy=-1.904485D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.9653 -DE/DX =
0.
!
! R2 R(2,3)
0.9653 -DE/DX =
0.
!
! A1 A(1,2,3)
103.7393 -DE/DX =
0.
!
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.091743 0.000000
-0.891944
2
8
0 -0.093939 0.000000
0.073393
3
1
0 0.843254
0.000000 0.304798
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.965339
0.000000
3 H 1.518687
0.965339 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
1
0 0.000000
0.759344 -0.476841
2
8
0 0.000000
0.000000 0.119210
3
1
0 0.000000 -0.759344
-0.476841
---------------------------------------------------------------------
Rotational constants (GHZ): 794.6576679
434.8360292 281.0472194
Isotopes: H-1,O-16,H-1
**********************************************************************
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 -- -19.13801 -0.99731
-0.51498 -0.37102 -0.29196
Alpha virt. eigenvalues -- 0.06534
0.15122 0.75684 0.80550 0.89135
Alpha virt. eigenvalues -- 0.89353
1.01556 1.17537 1.52951 1.53765
Alpha virt. eigenvalues -- 1.64363
2.23867 2.26819 2.45003 2.64097
Alpha virt. eigenvalues -- 2.66675
3.02781 3.30716 3.53152 3.69289
Condensed to
atoms (all electrons):
1 2
3
1 H 0.439606 0.283935
-0.028467
2 O 0.283935 8.041982
0.283935
3 H -0.028467 0.283935
0.439606
Total atomic charges:
1
1 H 0.304926
2 O -0.609852
3 H 0.304926
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 O 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
19.0925
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
-2.0430 Tot= 2.0430
Quadrupole moment (Debye-Ang):
XX= -7.1379 YY=
-4.2971 ZZ= -5.9758
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= -1.1613 XYY=
0.0000
XXY= 0.0000 XXZ=
-0.2978 XZZ= 0.0000 YZZ=
0.0000
YYZ= -1.1941 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -5.1254 YYYY= -6.1231
ZZZZ= -6.2909 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-2.1269 XXZZ= -1.9558 YYZZ= -1.7371
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 9.119283716183D+00 E-N=-1.988495165298D+02 KE= 7.582632484177D+01
Symmetry A1 KE= 6.767603325743D+01
Symmetry A2 KE= 9.483180123821D-36
Symmetry B1 KE= 4.592897993268D+00
Symmetry B2 KE= 3.557393591070D+00
Final structure in terms of initial Z-matrix:
H
O,1,B1
H,2,B1,1,A1
Variables:
B1=0.96533926
A1=103.73927829
1\1\GINC-TEA\FOpt\RB3LYP\6-31G(d,p)\H2O1\AXEL\28-Apr-2000\0\\#B3LYP/6-
31G(D,P) FOPT FREQ\\H2O optimization and frequency analysis\\0,1\H,-0.
091742621,0.,-0.8919435799\O,-0.0939389842,0.,0.0733931782\H,0.8432544
949,0.,0.3047981547\\Version=SGI-G98RevA.6\State=1-A1\HF=-76.4197366\R
MSD=4.587e-09\RMSF=6.261e-06\Dipole=0.6333682,0.,-0.4948415\PG=C02V
[C
2(O1),SGV(H2)]\\@
GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE
ABOUT THINGS THAT MATTER
-- MAX BEERBOHM
Job cpu time: 0 days 0 hours 1 minutes 18.1
seconds.
File lengths (MBytes): RWF= 10 Int=
0 D2E= 0 Chk= 5 Scr=
1
Normal termination of Gaussian 98.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------
#N Geom=AllCheck Guess=TCheck RB3LYP/6-31G(d,p) Freq
----------------------------------------------------
1/10=4,29=7,30=1,38=1/1,3;
2/14=103/2;
3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
4/5=101,7=1/1;
5/5=2,42=-5/2;
8/6=4,11=11,23=2/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
---------------------------------------
H2O optimization and frequency analysis
---------------------------------------
Redundant internal coordinates taken from checkpointfile:
h2o.chk
Charge = 0 Multiplicity = 1
H,0,-0.091742621,0.,-0.8919435799
O,0,-0.0939389842,0.,0.0733931782
H,0,0.8432544949,0.,0.3047981547
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
analyticall!
! R2 R(2,3)
0.9653 calculate D2E/DX2
analyticall!
! A1 A(1,2,3)
103.7393 calculate D2E/DX2
analyticall!
-----------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
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
1
0 -0.091743 0.000000
-0.891944
2
8
0 -0.093939 0.000000
0.073393
3
1
0 0.843254
0.000000 0.304798
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.965339
0.000000
3 H 1.518687
0.965339 0.000000
Interatomic angles:
H1-O2-H3=103.7393
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
1
0 0.000000
0.759344 -0.476841
2
8
0 0.000000
0.000000 0.119210
3
1
0 0.000000 -0.759344
-0.476841
---------------------------------------------------------------------
Rotational constants (GHZ): 794.6576679
434.8360292 281.0472194
Isotopes: H-1,O-16,H-1
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.
Crude estimate of integral set expansion from redundant integrals=1.137.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
25 basis functions
42 primitive gaussians
5 alpha electrons
5 beta electrons
nuclear repulsion energy
9.1192837162 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF=
12 2 4
7
NBsUse= 25 1.00D-04 NBFU=
12 2 4
7
Initial guess read from the checkpoint file:
h2o.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
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
542550.
SCF Done: E(RB+HF-LYP) = -76.4197366372
A.U. after 1 cycles
Convg = 0.3894D-09
-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
G2DrvN: will do 3 atoms at a time, making
1 passes doing MaxLOS=2.
FoFDir 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= 546138.
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.
3 vectors were produced by pass 5.
1 vectors were produced by pass 6.
Inv2: IOpt= 1 Iter= 1 AM= 8.04D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 47 with in-core refinement.
**********************************************************************
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 -- -19.13801 -0.99731
-0.51498 -0.37102 -0.29196
Alpha virt. eigenvalues -- 0.06534
0.15122 0.75684 0.80550 0.89135
Alpha virt. eigenvalues -- 0.89353
1.01556 1.17537 1.52951 1.53765
Alpha virt. eigenvalues -- 1.64363
2.23867 2.26819 2.45003 2.64097
Alpha virt. eigenvalues -- 2.66675
3.02781 3.30716 3.53152 3.69289
Condensed to
atoms (all electrons):
1 2
3
1 H 0.439606 0.283935
-0.028467
2 O 0.283935 8.041982
0.283935
3 H -0.028467 0.283935
0.439606
Total atomic charges:
1
1 H 0.304926
2 O -0.609852
3 H 0.304926
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 O 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
19.0925
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
-2.0430 Tot= 2.0430
Quadrupole moment (Debye-Ang):
XX= -7.1379 YY=
-4.2971 ZZ= -5.9758
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= -1.1613 XYY=
0.0000
XXY= 0.0000 XXZ=
-0.2978 XZZ= 0.0000 YZZ=
0.0000
YYZ= -1.1941 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -5.1254 YYYY= -6.1231
ZZZZ= -6.2909 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-2.1269 XXZZ= -1.9558 YYZZ= -1.7371
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 9.119283716183D+00 E-N=-1.988495166518D+02 KE= 7.582632489931D+01
Symmetry A1 KE= 6.767603329220D+01
Symmetry A2 KE= 9.961517328381D-35
Symmetry B1 KE= 4.592898009381D+00
Symmetry B2 KE= 3.557393597729D+00
Exact polarizability: 2.994 0.000
7.511 0.000 0.000 5.559
Approx polarizability: 3.295 0.000
9.176 0.000 0.000 6.981
Full mass-weighted force constant matrix:
Low frequencies --- -47.9535 -43.2525
0.0003 0.0019 0.0019 12.3127
Low frequencies --- 1665.2846 3799.4689 3912.7085
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization
ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1
2
3
A1
A1
B2
Frequencies -- 1665.2846
3799.4689
3912.7085
Red. masses -- 1.0827
1.0452
1.0811
Frc consts -- 1.7690
8.8897
9.7515
IR Inten -- 70.3189
1.6386
20.2096
Raman Activ -- 0.0000
0.0000
0.0000
Depolar -- 0.0000
0.0000
0.0000
Atom AN X
Y Z
X Y Z
X Y Z
1 1 0.00
0.43 0.56 0.00 0.58
-0.40 0.00 -0.55 0.44
2 8 0.00
0.00 -0.07 0.00 0.00
0.05 0.00 0.07 0.00
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 1 and mass 1.00783
Atom 2 has atomic number 8 and mass 15.99491
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 -- 2.27109
4.15039 6.42149
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) 38.13734
20.86872 13.48806
ROTATIONAL CONSTANTS (GHZ)
794.65767 434.83603 281.04722
Zero-point vibrational energy 56089.7
(Joules/Mol)
13.40576 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 2395.96 5466.56
5629.48
(KELVIN)
Zero-point correction=
0.021363 (Hartree/Particle)
Thermal correction to Energy=
0.024198
Thermal correction to Enthalpy=
0.025143
Thermal correction to Gibbs Free Energy=
0.003706
Sum of electronic and zero-point Energies=
-76.398373
Sum of electronic and thermal Energies=
-76.395538
Sum of electronic and thermal Enthalpies=
-76.394594
Sum of electronic and thermal Free Energies=
-76.416030
E (Thermal)
CV
S
KCAL/MOL CAL/MOL-KELVIN
CAL/MOL-KELVIN
TOTAL
15.185
6.003
45.117
ELECTRONIC
0.000
0.000
0.000
TRANSLATIONAL
0.889
2.981
34.609
ROTATIONAL
0.889
2.981
10.502
VIBRATIONAL
13.407
0.042
0.006
Q LOG10(Q)
LN(Q)
TOTAL BOT 0.197361D-01
-1.704739 -3.925307
TOTAL V=0 0.132340D+09
8.121691 18.700885
VIB (BOT) 0.149180D-09
-9.826290 -22.625869
VIB (V=0) 0.100032D+01
0.000141 0.000324
ELECTRONIC 0.100000D+01
0.000000 0.000000
TRANSLATIONAL 0.300436D+07
6.477751 14.915574
ROTATIONAL 0.440351D+02
1.643799 3.784988
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000271
0.000000000 0.000010163
2
8 0.000009525
0.000000000 -0.000007441
3
1 -0.000009796
0.000000000 -0.000002722
-------------------------------------------------------------------
Cartesian Forces: Max 0.000010163
RMS 0.000006261
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000010162
RMS 0.000008303
Search for a local minimum.
Step number 1 out of a maximum of 20
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
0.53432
R2
-0.00730 0.53432
A1
0.03246 0.03246 0.16727
Eigenvalues --- 0.16151
0.53278 0.54162
Angle between quadratic step and forces= 11.14 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)=
0.00000000
Iteration 2 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 1.82423
-0.00001 0.00000 -0.00002 -0.00002
1.82421
R2 1.82423
-0.00001 0.00000 -0.00002 -0.00002
1.82421
A1 1.81059
0.00000 0.00000 0.00000 0.00000
1.81060
Item
Value Threshold Converged?
Maximum Force
0.000010 0.000450 YES
RMS Force
0.000008 0.000300 YES
Maximum Displacement 0.000013
0.001800 YES
RMS Displacement
0.000013 0.001200 YES
Predicted change in Energy=-1.975281D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.9653 -DE/DX =
0.
!
! R2 R(2,3)
0.9653 -DE/DX =
0.
!
! A1 A(1,2,3)
103.7393 -DE/DX =
0.
!
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-TEA\Freq\RB3LYP\6-31G(d,p)\H2O1\AXEL\28-Apr-2000\0\\#N
GEOM=A
LLCHECK GUESS=TCHECK RB3LYP/6-31G(D,P) FREQ\\H2O optimization
and freq
uency analysis\\0,1\H,-0.091742621,0.,-0.8919435799\O,-0.0939389842,0.
,0.0733931782\H,0.8432544949,0.,0.3047981547\\Version=SGI-G98RevA.6\St
ate=1-A1\HF=-76.4197366\RMSD=3.894e-10\RMSF=6.261e-06\Dipole=0.6333682
,0.,-0.4948415\DipoleDeriv=0.2785579,0.,0.0616692,0.,0.3567896,0.,0.02
9116,0.,0.0869379,-0.3554002,0.,-0.0404918,0.,-0.7135791,0.,-0.0404917
,0.,-0.3755915,0.0768422,0.,-0.0211774,0.,0.3567896,0.,0.0113758,0.,0.
2886537\Polar=6.2990068,0.,2.9936428,0.9466051,0.,6.7710369\PG=C02V
[C
2(O1),SGV(H2)]\NImag=0\\0.05019179,0.,-0.00007553,0.01666670,0.,0.5344
1547,-0.04491585,0.,-0.02803682,0.53789109,0.,0.00006337,0.,0.,-0.0001
2673,0.03636824,0.,-0.51875132,0.10338233,0.,0.58944328,-0.00527593,0.
,0.01137012,-0.49297523,0.,-0.13975057,0.49825115,0.,0.00001217,0.,0.,
0.00006336,0.,0.,-0.00007553,-0.05303494,0.,-0.01566414,-0.07534551,0.
,-0.07069196,0.12838045,0.,0.08635610\\-0.00000027,0.,-0.00001016,-0.0
0000952,0.,0.00000744,0.00000980,0.,0.00000272\\\@
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE.
WE ARE ALWAYS AT THE BRINK OF THE KNOWN,
WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED.
EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS
PERSONAL.
SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE.
-- J. BRONOWSKI
Job cpu time: 0 days 0 hours 0 minutes 25.3
seconds.
File lengths (MBytes): RWF= 10 Int=
0 D2E= 0 Chk= 5 Scr=
1
Normal termination of Gaussian 98.