Package: psi3
Version: 3.4.0-2
Severity: important
The contents of the input file, corresponding to the example in the user
manual:
% 6-31G** H2O Test optimization calculation
psi: (
label = "6-31G** SCF H2O"
jobtype = opt
wfn = ccsd
reference = rhf
dertype = first
basis = "6-31G**"
num_threads = 4
memory = (2048 MB)
zmat = (
o
h 1 roh
h 1 roh 2 ahoh
)
zvars = (
roh 0.96031231
ahoh 104.09437511
)
)
The console messages:
The PSI3 Execution Driver
PSI3 will perform a RHF CCSD optimisation via analytic gradients.
The following programs will be executed:
input
REPEAT 40
cints
cscf
transqt2
ccsort
ccenergy
cchbar
cclambda
ccdensity
oeprop
transqt --backtr
cints --deriv1
optking --opt_step
END
psiclean
input
REPEAT 40
CYCLE 1
cints
cscf
transqt2
ccsort
ccenergy
cchbar
cclambda
ccdensity
oeprop
transqt --backtr
cints --deriv1
optking --opt_step
Command optking --opt_step was terminated with signal 11
.... and, at last, the contents of the output file:
******************************************************************************
PSI3 started on cohg at Tue Sep 13 17:22:12 2011
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a RHF CCSD optimization via analytic gradients.
The following programs will be executed:
input
REPEAT 40
40
cints
cscf
transqt2
ccsort
ccenergy
cchbar
cclambda
ccdensity
oeprop
transqt --backtr
cints --deriv1
optking --opt_step
END
psiclean
******************************************************************************
INPUT tstart called on cohg
Tue Sep 13 17:22:12 2011
--------------
INPUT
--------------
LABEL = 6-31G** SCF H2O
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /usr/share/psi/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 1.8147271
3 1.7600965 0.0000000 -0.4419220
-Geometry before Center-of-Mass shift (a.u.):
Atom X Y Z
------ ----------------- ----------------- -----------------
O 0.000000000000 0.000000000000 0.000000000000
H 0.000000000000 0.000000000000 1.814727129359
H 1.760096451366 0.000000000000 -0.441921979451
-Rotational constants (cm-1) :
A = 26.99817 B = 14.58592 C = 9.46980
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Atom X Y Z
------ ----------------- ----------------- -----------------
O -0.000000000000 -0.124905891999 0.000000000000
H 1.430944156703 0.991173574002 -0.000000000000
H -1.430944156703 0.991173574002 -0.000000000000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 3
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 5484.67166000 0.00183107)
( 825.23494600 0.01395017)
( 188.04695800 0.06844508)
( 52.96450000 0.23271434)
( 16.89757040 0.47019290)
( 5.79963534 0.35852085) )
(S ( 15.53961625 -0.11077755)
( 3.59993359 -0.14802626)
( 1.01376175 1.13076701) )
(S ( 0.27000582 1.00000000) )
(P ( 15.53961625 0.07087427)
( 3.59993359 0.33975284)
( 1.01376175 0.72715858) )
(P ( 0.27000582 1.00000000) )
(D ( 0.80000000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 18.73113696 0.03349460)
( 2.82539437 0.23472695)
( 0.64012169 0.81375733) )
(S ( 0.16127776 1.00000000) )
(P ( 1.10000000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 20
Number of AO = 25
Number of SO = 25
Irrep Number of SO
----- ------------
1 12
2 2
3 4
4 7
-Contraction Scheme:
Atom All Primitives // Unique Primitives // Shells
---- ---------------------------------------------
1 10s 4p 1d // 10s 1d // 3s 2p 1d
2 4s 1p // 4s 1p // 2s 1p
3 4s 1p // 4s 1p // 2s 1p
-Unique atoms in the canonical coordinate system (a.u.):
Atom X Y Z
------ ----------------- ----------------- -----------------
O 0.000000000000 -0.000000000000 -0.124905891999
H -0.000000000000 1.430944156703 0.991173574002
-Geometry in the canonical coordinate system (a.u.):
Atom X Y Z
------ ----------------- ----------------- -----------------
O 0.000000000000 -0.000000000000 -0.124905891999
H -0.000000000000 1.430944156703 0.991173574002
H -0.000000000000 -1.430944156703 0.991173574002
-Geometry in the canonical coordinate system (Angstrom):
Atom X Y Z
------ ----------------- ----------------- -----------------
O 0.000000000000 -0.000000000000 -0.066097356312
H -0.000000000000 0.757223092317 0.524506505172
H -0.000000000000 -0.757223092317 0.524506505172
-Geometry in the reference coordinate system (a.u.):
Atom X Y Z
------ ----------------- ----------------- -----------------
O 0.000000000000 -0.000000000000 -0.124905891999
H -0.000000000000 1.430944156703 0.991173574002
H -0.000000000000 -1.430944156703 0.991173574002
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.166172170544
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9603123 0.0000000
3 0.9603123 1.5144462 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
INPUT tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.02 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
cints tstart called on cohg
Tue Sep 13 17:22:12 2011
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 256000000 double words
Number of threads = 4
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = 6-31G** SCF H2O
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 25
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 13617 two-electron integrals to IWL file 33
******************************************************************************
cints tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.01 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
SCF tstart called on cohg
Tue Sep 13 17:22:12 2011
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
I think the multiplicity is 1.
If this is wrong, please specify the MULTP keyword
label = 6-31G** SCF H2O
wfn = CCSD
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = FIRST
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 9.1661721705439
first run, so defaulting to core-hamiltonian guess
level shift = 0.100000
level shifting will stop after 10 cycles
diis scale factor = 1.000000
iterations before extrapolation = 0
6 error matrices will be kept
keeping integrals in 114320 bytes of core
The lowest eigenvalue of the overlap matrix was 2.199332e-02
Using core guess to determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 1 1
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 6516 integrals to file92
iter total energy delta E delta P diiser
1 -68.2758237711 7.744200e+01 0.000000e+00 0.000000e+00
2 -71.3469612105 3.071137e+00 1.483786e-01 1.191858e+00
3 -75.8666462551 4.519685e+00 1.409300e-01 8.572603e-01
4 -76.0128027132 1.461565e-01 3.638511e-03 2.057749e-01
5 -76.0227450749 9.942362e-03 1.315134e-03 4.774399e-02
6 -76.0229175051 1.724302e-04 1.581337e-04 1.112420e-02
7 -76.0229397528 2.224772e-05 7.826465e-05 3.866642e-03
8 -76.0229402048 4.519481e-07 1.247680e-05 2.779037e-04
9 -76.0229402229 1.813096e-08 3.771903e-06 6.185553e-05
10 -76.0229402240 1.065374e-09 1.038427e-06 1.115781e-05
11 -76.0229402240 2.403056e-11 1.243276e-07 1.763760e-06
12 -76.0229402240 2.316369e-12 5.252719e-08 5.028135e-07
13 -76.0229402240 2.842171e-14 2.691989e-09 3.860819e-08
14 -76.0229402240 2.842171e-14 6.445737e-10 1.053426e-08
15 -76.0229402240 -2.842171e-14 1.039584e-10 4.480256e-09
16 -76.0229402240 0.000000e+00 1.485416e-11 2.883230e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -20.561405 2A1 -1.339091 1B2 -0.701005
3A1 -0.569046 1B1 -0.497103
Unoccupied orbitals
4A1 0.211393 2B2 0.303906 3B2 1.001314
5A1 1.085327 6A1 1.132410 2B1 1.168818
4B2 1.294705 7A1 1.415498 1A2 1.804234
8A1 1.814304 3B1 1.923771 9A1 2.567045
5B2 2.575734 6B2 2.800697 2A2 2.973898
4B1 2.989642 10A1 3.371006 11A1 3.703118
7B2 3.923527 12A1 4.104830
* SCF total energy = -76.022940224014
kinetic energy = 75.799059282391
nuc. attr. energy = -198.841984161410
elec. rep. energy = 47.019984655005
potential energy = -151.821999506405
virial theorem = 1.997055087044
wavefunction norm = 1.000000000000
******************************************************************************
SCF tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.00 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
TRANSQT tstart called on cohg
Tue Sep 13 17:22:12 2011
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = CCSD
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = RHF
Derivative = First
Delete TEI File = Yes
Memory (Mbytes) = 2048.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 25
Number of MOs = 25
Number of active MOs = 25
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 12 0 3 0 9 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.16617217054393
SCF energy (chkpt) = -76.02294022401368
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = 0.000000000000000
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
TRANSQT tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.00 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
CCSORT tstart called on cohg
Tue Sep 13 17:22:12 2011
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = RHF
Derivative = First
Memory (Mbytes) = 2048.0
AO Basis = NONE
Make (ab|cd) = True
Cache Level = 2
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of MOs = 25
Number of active MOs = 25
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 12 0 3 0 9 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.16617217054393
SCF energy (chkpt) = -76.02294022401368
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
Total: 0.043 (MW) / 0.341 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
Total: 0.011 (MW) / 0.086 (MB)
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
Total: 0.003 (MW) / 0.022 (MB)
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: B <ab|cd> nbuckets = 1
Sorting File: B(+) <ab|cd> nbuckets = 1
Sorting File: C <ia|jb> nbuckets = 1
Sorting File: D <ij|ab> nbuckets = 1
Sorting File: E <ai|jk> nbuckets = 1
Sorting File: F <ia|bc> nbuckets = 1
Sorting File: F <ai|bc> nbuckets = 1
One-electron energy = -123.04292487901843
Two-electron (AA) energy = 14.44733686598401
Two-electron (BB) energy = 14.44733686598401
Two-electron (AB) energy = 23.40647561847682
Two-electron energy = 37.85381248446083
Frozen-core energy (transqt) = 0.00000000000000
Reference energy = -76.02294022401367
******************************************************************************
CCSORT tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.01 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
CCENERGY tstart called on cohg
Tue Sep 13 17:22:12 2011
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 9.166172170543925
SCF energy (chkpt) = -76.022940224013681
Reference energy (file100) = -76.022940224013666
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = RHF
Memory (Mbytes) = 2048.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LOW
Print Level = 0
Num. of threads = 1
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
SCS = False
MP2_SCALE_OS = 1.200000
MP2_SCALE_SS = 0.333333
CC_SCALE_OS = 1.270000
CC_SCALE_SS = 1.130000
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New
D1Diag
---- --------------------- --------- ---------- ----------
----------
0 -0.199506985528401 0.000e+00 0.000000 0.000000
0.000000
1 -0.203885986291495 2.690e-02 0.004415 0.008666
0.008666
2 -0.207727840185741 9.534e-03 0.005048 0.010058
0.010058
3 -0.208223890131168 2.681e-03 0.005553 0.011562
0.011562
4 -0.208228555413769 6.192e-04 0.005604 0.011860
0.011860
5 -0.208242505690968 1.948e-04 0.005640 0.012043
0.012043
6 -0.208238876769755 6.138e-05 0.005653 0.012110
0.012110
7 -0.208238321537684 1.504e-05 0.005656 0.012128
0.012128
8 -0.208238313197077 2.789e-06 0.005656 0.012130
0.012130
9 -0.208238240179187 6.564e-07 0.005657 0.012130
0.012130
10 -0.208238259033519 1.384e-07 0.005657 0.012130
0.012130
11 -0.208238257794378 2.706e-08 0.005657 0.012130
0.012130
Iterations converged.
Largest TIA Amplitudes:
2 0 0.0104320679
3 11 -0.0065465836
4 14 -0.0062476647
4 18 0.0052226530
4 16 0.0046000421
1 2 0.0042959341
2 5 -0.0039398152
1 0 -0.0029127294
1 7 -0.0023782824
2 1 -0.0022555233
Largest TIjAb Amplitudes:
3 3 11 11 -0.0518792550
4 4 14 14 -0.0379357263
2 2 2 2 -0.0294059896
4 4 15 15 -0.0286546042
2 3 2 11 0.0249396298
3 2 11 2 0.0249396298
3 4 11 16 -0.0247884917
4 3 16 11 -0.0247884917
4 4 16 16 -0.0246487992
3 4 11 14 -0.0242056405
SCF energy (chkpt) = -76.022940224013681
Reference energy (file100) = -76.022940224013666
Scaled_OS MP2 correlation energy = -0.159998673995132
Scaled_SS MP2 correlation energy = -0.016724963266537
SCS-MP2 correlation energy = -0.176723637261669
* SCS-MP2 total energy = -76.199663861275340
Opposite-spin MP2 correlation energy = -0.149332095728790
Same-spin MP2 correlation energy = -0.050174889799610
MP2 correlation energy = -0.199506985528401
* MP2 total energy = -76.222447209542068
Scaled_OS CCSD correlation energy = -0.207867403442773
Scaled_SS CCSD correlation energy = -0.050356344780124
SCS-CCSD correlation energy = -0.258223748222897
* SCS-CCSD total energy = -76.281163972236570
Opposite-spin CCSD correlation energy = -0.163675120821081
Same-spin CCSD correlation energy = -0.044563136973561
CCSD correlation energy = -0.208238257794378
* CCSD total energy = -76.231178481808044
******************************************************************************
CCENERGY tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.08 seconds = 0.00 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
CCHBAR tstart called on cohg
Tue Sep 13 17:22:12 2011
**************************
* *
* CCHBAR *
* *
**************************
******************************************************************************
CCHBAR tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.00 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
CCLAMBDA tstart called on cohg
Tue Sep 13 17:22:12 2011
**************************
* CCLAMBDA *
**************************
Nuclear Rep. energy (chkpt) = 9.166172170543925
Reference (chkpt) = 0
SCF energy (chkpt) = -76.022940224013681
Reference energy (CC_INFO) = -76.022940224013666
CCSD energy (CC_INFO) = -0.208238257794378
Total CCSD energy (CC_INFO) = -76.231178481808044
Input parameters:
-----------------
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
Cache Level = 2
Model III = No
DIIS = Yes
AO Basis = No
ABCD = NEW
Local CC = No
Paramaters for left-handed eigenvectors:
Irr Root Ground-State? EOM energy R0
1 0 0 Yes 0.0000000000 1.0000000000
Labels for eigenvector 1:
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA
0 -1
Symmetry of left-hand state: A1
Symmetry of left-hand eigenvector: A1
Solving Lambda Equations
------------------------
Iter PseudoEnergy or Norm RMS
---- --------------------- --------
0 -0.208274801267095 0.000e+00
1 -0.205793935199874 7.966e-03
2 -0.205372783483049 1.312e-03
3 -0.205289480268320 6.019e-04
4 -0.205283143684607 1.995e-04
5 -0.205286669618135 6.061e-05
6 -0.205286651017538 1.453e-05
7 -0.205286731066846 3.250e-06
8 -0.205286759164279 4.935e-07
9 -0.205286757205678 8.361e-08
Largest LIA Amplitudes:
2 0 0.0069435210
4 16 0.0048135828
4 18 0.0045126212
3 11 -0.0038749932
2 5 -0.0035072211
1 2 0.0031795493
4 14 -0.0031503662
1 3 -0.0024372551
1 7 -0.0021843172
4 15 -0.0020315352
Largest LIjAb Amplitudes:
3 3 11 11 -0.0515959810
4 4 14 14 -0.0370683784
2 2 2 2 -0.0290337853
4 4 15 15 -0.0279475485
2 3 2 11 0.0247869459
3 2 11 2 0.0247869459
3 4 11 16 -0.0246026507
4 3 16 11 -0.0246026507
4 4 16 16 -0.0243973064
3 4 11 14 -0.0239483284
Iterations converged.
Overlap <L|e^T> = 0.94348340123
******************************************************************************
CCLAMBDA tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
CCDENSITY tstart called on cohg
Tue Sep 13 17:22:12 2011
**************************
* *
* CCDENSITY *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = RHF
Tolerance = 1.0e-14
Cache Level = 2
AO Basis = No
OPDM Only = No
Relax OPDM = Yes
Compute Xi = No
Use Zeta = No
Xi connected = Yes
Nuclear Rep. energy (chkpt) = 9.166172170543925
SCF energy (chkpt) = -76.022940224013681
Reference energy (file100) = -76.022940224013666
CCSD energy (CC_INFO) = -0.208238257794378
Total CCSD energy (CC_INFO) = -76.231178481808044
Number of States = 1
Ground? State EOM Energy R0
Yes 0A1 0.0000000000 1.00000000
Energies re-computed from CC density:
-------------------------------------
One-electron energy = 0.220330706932713
IJKL energy = 0.041593297248438
IJKA energy = -0.001379403907813
IJAB energy = -0.410749231302725
IBJA energy = -0.100143568236911
CIAB energy = -0.000149537633705
ABCD energy = 0.042259478863600
Total two-electron energy = -0.428568964969115
CCSD correlation energy = -0.208238258036402
Total CCSD energy = -76.231178482050069
Virial Theorem Data:
--------------------
Kinetic energy (ref) = 75.799059282391170
Kinetic energy (corr) = 0.147436968021541
Kinetic energy (total) = 75.946496250412707
-V/T (ref) = 2.002953611083594
-V/T (corr) = 2.412388362218316
-V/T (total) = 2.003748457736044
Energies re-computed from Fock-adjusted CC density:
---------------------------------------------------
One-electron energy = 0.246463085057484
IJKL energy = -0.666230356816952
IJKA energy = -0.047737631016335
IJAB energy = -0.410749231302725
IBJA energy = 0.627905934812134
CIAB energy = -0.000149537633705
ABCD energy = 0.042259478863600
Total two-electron energy = -0.454701343093983
CCSD correlation energy = -0.208238258036499
Total CCSD energy = -76.231178482050169
Energies re-computed from Mulliken density:
-------------------------------------------
One-electron energy = 0.246463085057484
IJKL energy = -0.666230356816952
IJKA energy = -0.047737631016335
IJAB energy = -0.379844894421306
IBJA energy = 0.597001597930715
CIAB energy = -0.000149537633705
ABCD energy = 0.042259478863600
Total two-electron energy = -0.454701343093983
CCSD correlation energy = -0.208238258036499
Total CCSD energy = -76.231178482050169
******************************************************************************
CCDENSITY tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.04 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
OEPROP tstart called on cohg
Tue Sep 13 17:22:12 2011
**********************************************
* OEPROP *
* A simple property program *
* by a big TOOL fan *
**********************************************
TASKS to be performed :
$One-particle density in MO basis in SQUARE form will be read from file73.
$Only electric dipole moment will be computed.
$Reference point for the electric multipole moments calculation is
the center of mass.
$Reference point for the electric angular momentum calculation is
at (0.000000 0.000000 0.000000)
$Electrostatic properties at the nuclei will be evaluated.
Title : '6-31G** SCF H2O'
List of PARAMETERS :
# of atoms = 3
# of molecular orbitals = 25
# of basis functions = 25
# of atomic orbitals = 25
# of irreps = 4
Total charge = 0
# of unique shells = 12
# of primitives = 20
Print level = 1
List of GRID PARAMETERS :
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
NIX = 11
NIY = 11
GRID_ZMIN = 0.00000
GRID_ZMAX = 3.00000
Densities available up to root 1
** Analyzing density number 1 **
--------------------------------------------------------------
** Mulliken population analysis of one-particle density **
--------------------------------------------------------------
-Gross orbital populations :
Center AO L Q(AO)
------ ---- --- -----------
1 1 0 1.99515258
1 2 0 0.89904889
1 3 0 0.90285080
1 4 1 1.12576105
1 5 1 0.80456861
1 6 1 0.93199604
1 7 1 0.83965228
1 8 1 0.44839228
1 9 1 0.64170947
1 10 2 0.00255684
1 11 2 0.00494550
1 12 2 0.00690690
1 13 2 0.00860079
1 14 2 0.01843184
1 15 2 0.00149198
2 16 0 0.49452992
2 17 0 0.14754076
2 18 1 0.01162538
2 19 1 0.01656230
2 20 1 0.01370873
3 21 0 0.49452992
3 22 0 0.14754076
3 23 1 0.01162538
3 24 1 0.01656230
3 25 1 0.01370873
-Atomic bond populations :
1 2 3
1 7.1241951 0.2879884 0.2879884
2 0.2879884 0.3529275 -0.0261197
3 0.2879884 -0.0261197 0.3529275
-Gross atomic populations and net charges :
Center Atomic Population Net Charge
------ ----------------- ----------
1 8.632066 -0.632066
2 0.683967 +0.316033
3 0.683967 +0.316033
--------------------------------------------------------------
*** Electric multipole moments ***
--------------------------------------------------------------
-Coordinates of the reference point (a.u.) :
x y z
-------------------- -------------------- --------------------
0.0000000000 0.0000000000 -0.0000000000
-Electric dipole moment (expectation values) :
mu(X) = -0.00000 D = -9.62472207e-46 C*m = -0.00000000 a.u.
mu(Y) = -0.00000 D = -8.17742922e-45 C*m = -0.00000000 a.u.
mu(Z) = 2.09510 D = 6.98849373e-30 C*m = 0.82427444 a.u.
|mu| = 2.09510 D = 6.98849373e-30 C*m = 0.82427444 a.u.
--------------------------------------------------------------
*** Electronic angular momentum ***
--------------------------------------------------------------
-Coordinates of the reference point (a.u.) :
x y z
-------------------- -------------------- --------------------
-0.0000000000 -0.0000000000 0.0000000000
-Electronic angular momentum (expectation values) :
Lx = 0.00000000 a.u.
Ly = 0.00000000 a.u.
Lz = 0.00000000 a.u.
--------------------------------------------------------------
*** Electrostatic properties at atomic centers ***
--------------------------------------------------------------
-Coordinates of atomic centers (a.u.):
# Charge x y z
--- ------ -------------------- --------------------
--------------------
1 8 0.0000000000 -0.0000000000
-0.1249058920
2 1 -0.0000000000 1.4309441567
0.9911735740
3 1 -0.0000000000 -1.4309441567
0.9911735740
-Electrostatic potential and electric field (a.u.) :
Center phi Ex Ey Ez
------ ------------ ------------ ------------ ------------
1 -22.29913278 0.00000000 0.00000000 -0.12552842
2 -1.01280558 -0.00000000 0.01669228 0.00598129
3 -1.01280558 -0.00000000 -0.01669228 0.00598129
-Electric field gradient (regular form) (a.u.):
Center XX YY ZZ
------ -------------------- -------------------- --------------------
1 -1214.79545752 -1218.13037032 -1216.83633339
2 -1.43066053 -1.95717081 -1.76521912
3 -1.43066053 -1.95717081 -1.76521912
Center XY XZ YZ
------ -------------------- -------------------- --------------------
1 0.00000000 -0.00000000 -0.00000000
2 0.00000000 0.00000000 1.60371045
3 -0.00000000 0.00000000 -1.60371045
-Electric field gradient (traceless tensor form) (a.u.):
Center XX - RR/3 YY - RR/3 ZZ - RR/3
------ -------------------- -------------------- --------------------
1 1.79192955 -1.54298324 -0.24894631
2 0.28702296 -0.23948732 -0.04753564
3 0.28702296 -0.23948732 -0.04753564
Center XY XZ YZ
------ -------------------- -------------------- --------------------
1 0.00000000 -0.00000000 -0.00000000
2 0.00000000 0.00000000 1.60371045
3 -0.00000000 0.00000000 -1.60371045
-Electron density (a.u.):
Center rho
------ --------------------
1 290.43884454
2 0.41006673
3 0.41006673
--------------------------------------------------------------
*** Miscellaneous properties ***
--------------------------------------------------------------
-Relativistic MVD one-electron corrections to the energy (a.u.):
Mass-velocity (p^4) term : -0.245441876278691
One-electron Darwin term : 0.194423407687520
Total one-electron MVD terms : -0.051018468591171
******************************************************************************
OEPROP tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.00 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
TRANSQT tstart called on cohg
Tue Sep 13 17:22:12 2011
**************************************************
* TRANSQT: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
* Sept 1995 *
**************************************************
Input Parameters:
-----------------
Wavefunction = CCSD
Reference orbitals = RHF
Backtrans = Yes
Print MOs = No
Freeze Core = No
Delete Restricted Docc = No
Do All TEI = No
Memory (Mbytes) = 2048.0
Max Buckets = 499
First Tmp File = 150
Presort File = 41
Source TEI File = 74
Opdm In File = 73
Opdm Out File = 76
Lag In File = 75
Keep Presort = No
J File = 91
Keep J = No
M File = 77
Bare OEI file = 35
Frozen Core OEI file = 35
Sorted TEI file = 72
Delete TEI source file = Yes
Add TPDM Ref Part = No
Do Bare OEI tranform = No
Do FZC OEI tranform = No
Tolerance = 1.0e-14
Print Level = 1
Print TE Ints = No
Print OE Ints = No
Print Sorted TE Ints = No
Print Sorted OE Ints = No
Reorder MOs = No
Check C Orthonormality = No
QRHF orbitals = No
IVO orbitals = No
Pitzer = No
Chkpt File Parameters:
------------------
Number of irreps = 4
Number of SOs = 25
Number of MOs = 25
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ----- ------ ------ ------ ------ ------
A1 12 12 0 3 0 9 0
A2 2 2 0 0 0 2 0
B1 4 4 0 1 0 3 0
B2 7 7 0 1 0 6 0
Nuclear Repulsion Energy = 9.1661721705
Total SCF Energy = -76.0229402240
Pre-sorting two-electron ints...
Frozen core energy = 0.000000000000000
Transforming two-electron ints...
Sorting half-transformed integrals...
Finished half-transform...
Working on second half...
Transformation finished.
Two-electron integrals written to file77.
Transforming one-electron integrals...
One-pdm and lagrangian written to file76.
******************************************************************************
TRANSQT tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.03 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
cints tstart called on cohg
Tue Sep 13 17:22:12 2011
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 256000000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = 6-31G** SCF H2O
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 25
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Rotational invariance condition satisfied.
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed
forces)
So long..
-CCSD forces in the reference frame (a.u.):
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000000000 0.000000000000 -0.000000004827
2 0.000000000000 0.000000003735 0.000000002414
3 0.000000000000 -0.000000003735 0.000000002414
******************************************************************************
cints tstop called on cohg
Tue Sep 13 17:22:12 2011
user time = 0.05 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
I have tried several other computation methods and basis sets, but I always get
an error message as described above.
-- System Information:
Debian Release: wheezy/sid
APT prefers testing
APT policy: (500, 'testing')
Architecture: amd64 (x86_64)
Kernel: Linux 3.0.0-1-amd64 (SMP w/2 CPU cores)
Locale: LANG=de_DE.UTF-8, LC_CTYPE=de_DE.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/dash
Versions of packages psi3 depends on:
ii libblas3gf [libblas.so.3gf] 1.2.20110419-2
ii libc6 2.13-18
ii libgcc1 1:4.6.1-4
ii libgfortran3 4.6.1-4
ii liblapack3gf [liblapack.so.3gf] 3.3.1-1
ii libstdc++6 4.6.1-4
psi3 recommends no packages.
psi3 suggests no packages.
-- no debconf information
--
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