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=h2.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;
--------------------------------------
H2 optimization and frequency analysis
--------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H
H
1 B1
Variables:
B1
1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.
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
1
0 0.000000
0.000000 1.000000
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
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
0.000000 0.500000
2
1
0 0.000000
0.000000 -0.500000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1002.9103340 1002.9103340
Isotopes: H-1,H-1
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 1 symmetry adapted basis functions
of B2G symmetry.
There are 1 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 3 symmetry adapted basis functions
of B1U symmetry.
There are 1 symmetry adapted basis functions
of B2U symmetry.
There are 1 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
10 basis functions
14 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.5291772490 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T NBF=
3 0 1
1 0 3
1 1
NBsUse= 10 1.00D-04 NBFU=
3 0 1
1 0 3
1 1
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGG) (PIG) (PIG) (SGU) (SGU) (PIU)
(PIU)
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=
409038.
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) = -1.15099890330
A.U. after 6 cycles
Convg = 0.1105D-08
-V/T = 2.1937
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.38581
Alpha virt. eigenvalues -- 0.02805
0.67043 0.88099 1.75172 1.75172
Alpha virt. eigenvalues -- 1.91970
2.35480 2.35480 3.37327
Condensed to
atoms (all electrons):
1 2
1 H 0.635035 0.364965
2 H 0.364965 0.635035
Total atomic charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
6.3491
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
0.0000 Tot= 0.0000
Quadrupole moment (Debye-Ang):
XX= -2.3213 YY=
-2.3213 ZZ= -1.4956
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= 0.0000 XYY=
0.0000
XXY= 0.0000 XXZ=
0.0000 XZZ= 0.0000 YZZ=
0.0000
YYZ= 0.0000 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3296 YYYY= -2.3296
ZZZZ= -4.2327 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-0.7765 XXZZ= -1.1356 YYZZ= -1.1356
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 5.291772490000D-01 E-N=-3.176142732169D+00 KE= 9.641937274629D-01
Symmetry AG KE= 9.641937274629D-01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.489341721946D-34
Symmetry B3G KE= 7.746083630863D-35
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.434069261224D-32
Symmetry B2U KE= 4.175701814055D-35
Symmetry B3U KE= 4.175701814055D-35
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.088515682
2
1 0.000000000
0.000000000 -0.088515682
-------------------------------------------------------------------
Cartesian Forces: Max 0.088515682
RMS 0.051104553
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.088515682
RMS 0.088515682
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
R1
0.17850
Eigenvalues --- 0.17850
RFO step: Lambda=-3.64506934D-02.
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic
search.
-- Step size scaled by 0.729
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)=
0.10000000
Iteration 2 RMS(Cart)= 0.07071068 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 1.88973
-0.08852 0.00000 -0.30000 -0.30000
1.58973
Item
Value Threshold Converged?
Maximum Force
0.088516 0.000450 NO
RMS Force
0.088516 0.000300 NO
Maximum Displacement 0.150000
0.001800 NO
RMS Displacement
0.212132 0.001200 NO
Predicted change in Energy=-8.032406D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.420623
2
1
0 0.000000
0.000000 0.420623
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
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
0.000000 0.420623
2
1
0 0.000000
0.000000 -0.420623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1417.1480702 1417.1480702
Isotopes: H-1,H-1
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 1 symmetry adapted basis functions
of B2G symmetry.
There are 1 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 3 symmetry adapted basis functions
of B1U symmetry.
There are 1 symmetry adapted basis functions
of B2U symmetry.
There are 1 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
10 basis functions
14 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.6290392226 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T NBF=
3 0 1
1 0 3
1 1
NBsUse= 10 1.00D-04 NBFU=
3 0 1
1 0 3
1 1
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
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=
409038.
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) = -1.17315374976
A.U. after 7 cycles
Convg = 0.6695D-09
-V/T = 2.1048
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.052350291
2
1 0.000000000
0.000000000 -0.052350291
-------------------------------------------------------------------
Cartesian Forces: Max 0.052350291
RMS 0.030224455
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.052350291
RMS 0.052350291
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= 2.76D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
R1
R1
0.12055
Eigenvalues --- 0.12055
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of 0.66969.
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)=
0.00090758
Iteration 2 RMS(Cart)= 0.00064176 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 1.58973
-0.05235 -0.20091 0.00000 -0.20091
1.38882
Item
Value Threshold Converged?
Maximum Force
0.052350 0.000450 NO
RMS Force
0.052350 0.000300 NO
Maximum Displacement 0.100454
0.001800 NO
RMS Displacement
0.142063 0.001200 NO
Predicted change in Energy=-2.432958D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.367466
2
1
0 0.000000
0.000000 0.367466
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
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
0.000000 0.367466
2
1
0 0.000000
0.000000 -0.367466
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1856.8159177 1856.8159177
Isotopes: H-1,H-1
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 1 symmetry adapted basis functions
of B2G symmetry.
There are 1 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 3 symmetry adapted basis functions
of B1U symmetry.
There are 1 symmetry adapted basis functions
of B2U symmetry.
There are 1 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
10 basis functions
14 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7200365400 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T NBF=
3 0 1
1 0 3
1 1
NBsUse= 10 1.00D-04 NBFU=
3 0 1
1 0 3
1 1
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
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=
409038.
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) = -1.17849664954
A.U. after 7 cycles
Convg = 0.1067D-09
-V/T = 2.0248
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 -0.005794832
2
1 0.000000000
0.000000000 0.005794832
-------------------------------------------------------------------
Cartesian Forces: Max 0.005794832
RMS 0.003345648
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005794832
RMS 0.005794832
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
2 3
Trust test= 2.20D+00 RLast= 2.01D-01 DXMaxT set to 6.00D-01
The second derivative matrix:
R1
R1
0.28941
Eigenvalues --- 0.28941
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of -0.07482.
Iteration 1 RMS(Cart)= 0.01062856 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 1.38882
0.00579 0.01503 0.00000 0.01503
1.40385
Item
Value Threshold Converged?
Maximum Force
0.005795 0.000450 NO
RMS Force
0.005795 0.000300 NO
Maximum Displacement 0.007516
0.001800 NO
RMS Displacement
0.010629 0.001200 NO
Predicted change in Energy=-3.269382D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.371443
2
1
0 0.000000
0.000000 0.371443
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
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
0.000000 0.371443
2
1
0 0.000000
0.000000 -0.371443
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1817.2668361 1817.2668361
Isotopes: H-1,H-1
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 1 symmetry adapted basis functions
of B2G symmetry.
There are 1 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 3 symmetry adapted basis functions
of B1U symmetry.
There are 1 symmetry adapted basis functions
of B2U symmetry.
There are 1 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
10 basis functions
14 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7123270910 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T NBF=
3 0 1
1 0 3
1 1
NBsUse= 10 1.00D-04 NBFU=
3 0 1
1 0 3
1 1
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
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=
409038.
SCF Done: E(RB+HF-LYP) = -1.17853933039
A.U. after 5 cycles
Convg = 0.5176D-11
-V/T = 2.0314
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.000066050
2
1 0.000000000
0.000000000 -0.000066050
-------------------------------------------------------------------
Cartesian Forces: Max 0.000066050
RMS 0.000038134
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000066050
RMS 0.000066050
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
3 4
Trust test= 1.31D+00 RLast= 1.50D-02 DXMaxT set to 6.00D-01
The second derivative matrix:
R1
R1
0.38992
Eigenvalues --- 0.38992
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of -0.01156.
Iteration 1 RMS(Cart)= 0.00012286 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 1.40385
-0.00007 -0.00017 0.00000 -0.00017
1.40368
Item
Value Threshold Converged?
Maximum Force
0.000066 0.000450 YES
RMS Force
0.000066 0.000300 YES
Maximum Displacement 0.000087
0.001800 YES
RMS Displacement
0.000123 0.001200 YES
Predicted change in Energy=-5.885661D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.7429 -DE/DX =
-0.0001 !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.371443
2
1
0 0.000000
0.000000 0.371443
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
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
0.000000 0.371443
2
1
0 0.000000
0.000000 -0.371443
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1817.2668361 1817.2668361
Isotopes: H-1,H-1
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.43156
Alpha virt. eigenvalues -- 0.10094
0.57704 1.03602 1.67472 1.67472
Alpha virt. eigenvalues -- 2.37870
2.61556 2.61556 4.15241
Condensed to
atoms (all electrons):
1 2
1 H 0.589033 0.410967
2 H 0.410967 0.589033
Total atomic charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
5.1236
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
0.0000 Tot= 0.0000
Quadrupole moment (Debye-Ang):
XX= -2.0292 YY=
-2.0292 ZZ= -1.5076
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= 0.0000 XYY=
0.0000
XXY= 0.0000 XXZ=
0.0000 XZZ= 0.0000 YZZ=
0.0000
YYZ= 0.0000 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -1.8761 YYYY= -1.8761
ZZZZ= -2.7684 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-0.6254 XXZZ= -0.7889 YYZZ= -0.7889
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 7.123270909938D-01 E-N=-3.645245042026D+00 KE= 1.142628815118D+00
Symmetry AG KE= 1.142628815118D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 2.965512212790D-34
Symmetry B3G KE= 2.012252910473D-34
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE=-6.331760908494D-35
Symmetry B2U KE= 6.479446995642D-35
Symmetry B3U KE= 6.479446995642D-35
Final structure in terms of initial Z-matrix:
H
H,1,B1
Variables:
B1=0.74288519
1\1\GINC-TEA\FOpt\RB3LYP\6-31G(d,p)\H2\AXEL\28-Apr-2000\0\\#B3LYP/6-31
G(D,P) FOPT FREQ\\H2 optimization and frequency analysis\\0,1\H,0.,0.,
-0.3714425969\H,0.,0.,0.3714425969\\Version=SGI-G98RevA.6\State=1-SGG\
HF=-1.1785393\RMSD=5.176e-12\RMSF=3.813e-05\Dipole=0.,0.,0.\PG=D*H
[C*
(H1.H1)]\\@
YOU CANNOT THROW TO THE GROUND THE LETTERS OF
THE GREEK ALPHABET AND PICK UP THE ILIAD.
- RUFUS CHOATE, 1799-1859
Job cpu time: 0 days 0 hours 0 minutes 22.5
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;
--------------------------------------
H2 optimization and frequency analysis
--------------------------------------
Redundant internal coordinates taken from checkpointfile:
h2.chk
Charge = 0 Multiplicity = 1
H,0,0.,0.,-0.3714425969
H,0,0.,0.,0.3714425969
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.7429 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 0.000000
0.000000 -0.371443
2
1
0 0.000000
0.000000 0.371443
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
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
0.000000 0.371443
2
1
0 0.000000
0.000000 -0.371443
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1817.2668361 1817.2668361
Isotopes: H-1,H-1
Standard basis: 6-31G(d,p) (6D, 7F)
There are 3 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 1 symmetry adapted basis functions
of B2G symmetry.
There are 1 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 3 symmetry adapted basis functions
of B1U symmetry.
There are 1 symmetry adapted basis functions
of B2U symmetry.
There are 1 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
10 basis functions
14 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7123270910 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 10 RedAO= T NBF=
3 0 1
1 0 3
1 1
NBsUse= 10 1.00D-04 NBFU=
3 0 1
1 0 3
1 1
Initial guess read from the checkpoint file:
h2.chk
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
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=
409038.
SCF Done: E(RB+HF-LYP) = -1.17853933039
A.U. after 1 cycles
Convg = 0.5777D-14
-V/T = 2.0314
S**2 = 0.0000
Range of M.O.s used for correlation:
1 10
NBasis= 10 NAE= 1 NBE=
1 NFC= 0 NFV= 0
NROrb= 10 NOA=
1 NOB= 1 NVA= 9 NVB=
9
G2DrvN: will do 2 atoms at a time, making
1 passes doing MaxLOS=1.
FoFDir used for L=0 through L=1.
Differentiating
once with respect to electric field.
with respect to dipole field.
Differentiating
once with respect to nuclear coordinates.
Store integrals
in memory, NReq= 413208.
There are
6 degrees of freedom in the 1st order CPHF.
6 vectors were produced by pass 0.
AX will form 6 AO Fock derivatives at one time.
2 vectors were produced by pass 1.
1 vectors were produced by pass 2.
Inv2: IOpt= 1 Iter= 1 AM= 2.31D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 9 with in-core refinement.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SGG)
Virtual (SGU) (SGG)
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.43156
Alpha virt. eigenvalues -- 0.10094
0.57704 1.03602 1.67472 1.67472
Alpha virt. eigenvalues -- 2.37870
2.61556 2.61556 4.15241
Condensed to
atoms (all electrons):
1 2
1 H 0.589033 0.410967
2 H 0.410967 0.589033
Total atomic charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
5.1236
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
0.0000 Tot= 0.0000
Quadrupole moment (Debye-Ang):
XX= -2.0292 YY=
-2.0292 ZZ= -1.5076
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= 0.0000 XYY=
0.0000
XXY= 0.0000 XXZ=
0.0000 XZZ= 0.0000 YZZ=
0.0000
YYZ= 0.0000 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -1.8761 YYYY= -1.8761
ZZZZ= -2.7684 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-0.6254 XXZZ= -0.7889 YYZZ= -0.7889
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 7.123270909938D-01 E-N=-3.645245042026D+00 KE= 1.142628815118D+00
Symmetry AG KE= 1.142628815118D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 2.965512212790D-34
Symmetry B3G KE= 2.012252910473D-34
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 4.090058661990D-34
Symmetry B2U KE= 6.479446995643D-35
Symmetry B3U KE= 6.479446995643D-35
Exact polarizability: 0.582 0.000
0.582 0.000 0.000 6.367
Approx polarizability: 0.599 0.000
0.599 0.000 0.000 7.766
Full mass-weighted force constant matrix:
Low frequencies --- -0.0002 0.0001
0.0001 48.3804 48.3804 4464.3383
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
SGG
Frequencies -- 4464.3383
Red. masses -- 1.0078
Frc consts -- 11.8345
IR Inten -- 0.0000
Raman Activ -- 0.0000
Depolar -- 0.0000
Atom AN X
Y Z
1 1 0.00
0.00 0.71
2 1 0.00
0.00 -0.71
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure
1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 1 and mass 1.00783
Molecular mass: 2.01565 amu.
Principal axes and moments of inertia in atomic units:
1 2
3
EIGENVALUES -- 0.00000
0.99311 0.99311
X
0.00000 1.00000 0.00000
Y
0.00000 0.00000 1.00000
Z
1.00000 0.00000 0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 2.
ROTATIONAL TEMPERATURE (KELVIN) 87.21455
ROTATIONAL CONSTANT (GHZ)
1817.266836
Zero-point vibrational energy 26702.7
(Joules/Mol)
6.38209 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 6423.15
(KELVIN)
Zero-point correction=
0.010171 (Hartree/Particle)
Thermal correction to Energy=
0.012531
Thermal correction to Enthalpy=
0.013475
Thermal correction to Gibbs Free Energy=
-0.001317
Sum of electronic and zero-point Energies=
-1.168369
Sum of electronic and thermal Energies=
-1.166008
Sum of electronic and thermal Enthalpies=
-1.165064
Sum of electronic and thermal Free Energies=
-1.179856
E (Thermal)
CV
S
KCAL/MOL CAL/MOL-KELVIN
CAL/MOL-KELVIN
TOTAL
7.863
4.968
31.133
ELECTRONIC
0.000
0.000
0.000
TRANSLATIONAL
0.889
2.981
28.080
ROTATIONAL
0.592
1.987
3.053
VIBRATIONAL
6.382
0.000
0.000
Q LOG10(Q)
LN(Q)
TOTAL BOT 0.403478D+01
0.605820 1.394952
TOTAL V=0 0.192264D+06
5.283899 12.166627
VIB (BOT) 0.209856D-04
-4.678079 -10.771675
VIB (V=0) 0.100000D+01
0.000000 0.000000
ELECTRONIC 0.100000D+01
0.000000 0.000000
TRANSLATIONAL 0.112482D+06
5.051083 11.630549
ROTATIONAL 0.170929D+01
0.232816 0.536078
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.000066050
2
1 0.000000000
0.000000000 -0.000066050
-------------------------------------------------------------------
Cartesian Forces: Max 0.000066050
RMS 0.000038134
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000066050
RMS 0.000066050
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
R1
0.38007
Eigenvalues --- 0.38007
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00012288 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 1.40385
-0.00007 0.00000 -0.00017 -0.00017
1.40368
Item
Value Threshold Converged?
Maximum Force
0.000066 0.000450 YES
RMS Force
0.000066 0.000300 YES
Maximum Displacement 0.000087
0.001800 YES
RMS Displacement
0.000123 0.001200 YES
Predicted change in Energy=-5.739239D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.7429 -DE/DX =
-0.0001 !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-TEA\Freq\RB3LYP\6-31G(d,p)\H2\AXEL\28-Apr-2000\0\\#N
GEOM=ALL
CHECK GUESS=TCHECK RB3LYP/6-31G(D,P) FREQ\\H2 optimization and
frequen
cy analysis\\0,1\H,0.,0.,-0.3714425969\H,0.,0.,0.3714425969\\Version=S
GI-G98RevA.6\State=1-SGG\HF=-1.1785393\RMSD=5.777e-15\RMSF=3.813e-05\D
ipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
.,0.,0.,0.\Polar=0.5819398,0.,0.5819398,0.,0.,6.3666349\PG=D*H
[C*(H1.
H1)]\NImag=0\\0.00004464,0.,0.00004464,0.,0.,0.38006755,-0.00004464,0.
,0.,0.00004464,0.,-0.00004464,0.,0.,0.00004464,0.,0.,-0.38006755,0.,0.
,0.38006755\\0.,0.,-0.00006605,0.,0.,0.00006605\\\@
WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG
Job cpu time: 0 days 0 hours 0 minutes
9.1 seconds.
File lengths (MBytes): RWF= 10 Int=
0 D2E= 0 Chk= 5 Scr=
1
Normal termination of Gaussian 98.