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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:11:10 2008
-----------------------------------------------------------------------
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 MP2 energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
mp2
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
--------------
INPUT
--------------
LABEL = BH cc-pVDZ MP2
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.889725988579
-Rotational constants (cm-1) :
A = ********** B = 18.25796 C = 18.25796
It is a linear molecule.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 2
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 4570.00000000 0.00069600)
( 685.90000000 0.00535300)
( 156.50000000 0.02713400)
( 44.47000000 0.10138000)
( 14.48000000 0.27205500)
( 5.13100000 0.44840300)
( 1.89800000 0.29012300)
( 0.33290000 0.01432200)
( 0.10430000 -0.00348600) )
(S ( 4570.00000000 -0.00013900)
( 685.90000000 -0.00109700)
( 156.50000000 -0.00544400)
( 44.47000000 -0.02191600)
( 14.48000000 -0.05975100)
( 5.13100000 -0.13873200)
( 1.89800000 -0.13148200)
( 0.33290000 0.53952600)
( 0.10430000 0.58077400) )
(S ( 0.10430000 1.00000000) )
(P ( 6.00100000 0.03548100)
( 1.24100000 0.19807200)
( 0.33640000 0.50523000)
( 0.09538000 0.47949900) )
(P ( 0.09538000 1.00000000) )
(D ( 0.34300000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 13.01000000 0.01968500)
( 1.96200000 0.13797700)
( 0.44460000 0.47814800)
( 0.12200000 0.50124000) )
(S ( 0.12200000 1.00000000) )
(P ( 0.72700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 9
Number of primitives = 31
Number of AO = 20
Number of SO = 19
Irrep Number of SO
----- ------------
1 10
2 1
3 4
4 4
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.083865697994
HYDROGEN 0.000000000000 0.000000000000 0.916134302006
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 2.645886245000
-The Interatomic Distances in angstroms:
1 2
1 0.0000000
2 1.0000000 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
--------------------------------------------
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 = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = BH cc-pVDZ MP2
Number of atoms = 2
Number of atomic orbitals = 20
Number of symmetry orbitals = 19
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 4125 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
------------------------------------------
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 = BH cc-pVDZ MP2
wfn = MP2
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 2.6458862450000
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 46896 bytes of core
The lowest eigenvalue of the overlap matrix was 1.062419e-02
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 0 0
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 2157 integrals to file92
iter total energy delta E delta P diiser
1 -24.1476632528 2.679355e+01 0.000000e+00 0.000000e+00
2 -25.0882758223 9.406126e-01 2.409729e-01 4.087889e-01
3 -25.0922612713 3.985449e-03 8.948219e-03 2.790479e-02
4 -25.0923836006 1.223293e-04 2.720518e-03 3.492104e-03
5 -25.0923901813 6.580765e-06 7.816480e-04 6.611222e-04
6 -25.0923902379 5.653402e-08 4.552344e-05 9.188315e-05
7 -25.0923902403 2.438334e-09 7.492347e-06 2.110176e-05
8 -25.0923902404 5.178435e-11 1.061557e-06 2.594042e-06
9 -25.0923902404 2.344791e-13 9.740882e-08 1.743999e-07
10 -25.0923902404 -2.131628e-14 1.349604e-08 2.936004e-08
11 -25.0923902404 7.105427e-15 7.891831e-10 2.070823e-09
12 -25.0923902404 -7.105427e-15 8.768053e-11 1.479867e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -7.661362 2A1 -0.712188 3A1 -0.337078
Unoccupied orbitals
1B1 0.062983 1B2 0.062983 4A1 0.297975
5A1 0.347511 2B1 0.501454 2B2 0.501454
6A1 0.546419 3B1 0.879579 3B2 0.879579
7A1 0.905962 8A1 0.909128 1A2 0.909128
9A1 1.554404 4B1 1.983769 4B2 1.983769
10A1 2.925097
* SCF total energy = -25.092390240359
kinetic energy = 25.399069303342
nuc. attr. energy = -63.454367415819
elec. rep. energy = 12.962907872119
potential energy = -50.491459543701
virial theorem = 2.012221994798
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
user time = 0.01 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = MP2
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = RHF
Derivative = None
Delete TEI File = Yes
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 19
Number of MOs = 19
Number of active MOs = 18
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 10 1 2 0 7 0
A2 1 0 0 0 1 0
B1 4 0 0 0 4 0
B2 4 0 0 0 4 0
Nuclear Rep. energy (chkpt) = 2.64588624500000
SCF energy (chkpt) = -25.09239024035895
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -23.043652120271691
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
user time = 0.01 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = MP2
Reference wfn = RHF
Derivative = None
Memory (Mbytes) = 256.0
AO Basis = NONE
Make (ab|cd) = False
Cache Level = 2
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of MOs = 19
Number of active MOs = 18
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 10 1 2 0 7 0
A2 1 0 0 0 1 0
B1 4 0 0 0 4 0
B2 4 0 0 0 4 0
Nuclear Rep. energy (chkpt) = 2.64588624500000
SCF energy (chkpt) = -25.09239024035895
Size of irrep 0 of <ab|cd> integrals: 0.007 (MW) / 0.054 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.017 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.004 (MW) / 0.033 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.033 (MB)
Total: 0.017 (MW) / 0.136 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.004 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.001 (MW) / 0.004 (MB)
Total: 0.002 (MW) / 0.018 (MB)
Size of irrep 0 of tijab amplitudes: 0.000 (MW) / 0.003 (MB)
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.000 (MB)
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.000 (MB)
Size of irrep 3 of tijab amplitudes: 0.000 (MW) / 0.000 (MB)
Total: 0.000 (MW) / 0.003 (MB)
Sorting File: A <ij|kl> 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
One-electron energy = -7.29071691930302
Two-electron (AA) energy = 0.68429710591432
Two-electron (BB) energy = 0.68429710591432
Two-electron (AB) energy = 1.91179544830146
Two-electron energy = 2.59609255421578
Frozen-core energy (transqt) = -23.04365212027169
Reference energy = -25.09239024035894
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
user time = 0.01 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
*************************
* *
* MP2 *
* *
*************************
Nuclear rep. energy = 2.645886245000000
SCF energy = -25.092390240358945
Input parameters:
-----------------
Wave function = MP2
Reference WFN = RHF
Derivative = NONE
Cache Level = 2
Cache Type = LOW
Memory (MB) = 256.0
Print Level = 0
OPDM = NO
SCS = FALSE
MP2 correlation energy = -0.058853364493741
* MP2 total energy = -25.151243604852688
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:11:10 2008
user time = 0.01 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:11:10 2008
Total PSI3 wall time 0 seconds = 0.00 minutes
******************************************************************************
|
