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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:33:46 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 CCSD energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:46 2008
--------------
INPUT
--------------
LABEL = RHF MP2 and CCSD pair energies
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 1.8086926
3 1.7532349 0.0000000 -0.4444507
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.808692648463
HYDROGEN 1.753234916141 0.000000000000 -0.444450700783
-Rotational constants (cm-1) :
A = 27.25827 B = 14.65735 C = 9.53187
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.000000000000 -0.124308519950 -0.000000000000
HYDROGEN 1.427452943482 0.986433210042 0.000000000000
HYDROGEN -1.427452943482 0.986433210042 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 ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 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 = 12
Number of primitives = 31
Number of AO = 25
Number of SO = 24
Irrep Number of SO
----- ------------
1 11
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.000000000000 -0.000000000000 -0.124308519950
HYDROGEN 0.000000000000 1.427452943482 0.986433210042
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.000000000000 -0.000000000000 -0.124308519950
HYDROGEN 0.000000000000 1.427452943482 0.986433210042
HYDROGEN 0.000000000000 -1.427452943482 0.986433210042
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.000000000000 -0.000000000000 -0.065781240615
HYDROGEN 0.000000000000 0.755375621709 0.521998012412
HYDROGEN 0.000000000000 -0.755375621709 0.521998012412
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.000000000000 -0.000000000000 -0.124308519950
HYDROGEN 0.000000000000 1.427452943482 0.986433210042
HYDROGEN 0.000000000000 -1.427452943482 0.986433210042
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.196442780600
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9571190 0.0000000
3 0.9571190 1.5107512 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 18:33:46 2008
user time = 0.04 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 18:33:47 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 = RHF MP2 and CCSD pair energies
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 24
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 11412 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:47 2008
user time = 0.04 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 18:33:47 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 = RHF MP2 and CCSD pair energies
wfn = CCSD
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 9.1964427805996
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 92528 bytes of core
The lowest eigenvalue of the overlap matrix was 1.758200e-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 5210 integrals to file92
iter total energy delta E delta P diiser
1 -68.8723129234 7.806876e+01 0.000000e+00 0.000000e+00
2 -71.2952363076 2.422923e+00 2.131634e-01 9.333046e-01
3 -76.0031156500 4.707879e+00 1.046199e-01 9.961579e-01
4 -76.0253791516 2.226350e-02 6.207889e-03 6.025476e-02
5 -76.0267283996 1.349248e-03 1.604250e-03 1.815735e-02
6 -76.0268039961 7.559649e-05 3.885681e-04 3.653202e-03
7 -76.0268047109 7.147938e-07 4.397022e-05 4.348232e-04
8 -76.0268047985 8.756976e-08 1.068052e-05 2.024337e-04
9 -76.0268048153 1.685802e-08 5.736351e-06 8.312248e-05
10 -76.0268048154 1.230092e-10 3.854923e-07 3.836288e-06
11 -76.0268048155 1.848832e-11 1.629570e-07 1.311962e-06
12 -76.0268048155 5.684342e-13 2.810009e-08 2.760316e-07
13 -76.0268048155 2.842171e-14 4.406906e-09 4.321011e-08
14 -76.0268048155 -2.842171e-14 7.187366e-10 5.895686e-09
15 -76.0268048155 2.842171e-14 1.337946e-10 7.375429e-10
16 -76.0268048155 0.000000e+00 1.224930e-11 1.227637e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -20.550562 2A1 -1.336987 1B2 -0.698818
3A1 -0.567189 1B1 -0.493261
Unoccupied orbitals
4A1 0.185532 2B2 0.256307 3B2 0.788420
5A1 0.855768 6A1 1.163725 2B1 1.200311
4B2 1.253594 7A1 1.441933 1A2 1.477245
3B1 1.673091 8A1 1.866636 5B2 1.936761
6B2 2.452425 9A1 2.491283 4B1 3.287309
2A2 3.337953 10A1 3.512015 11A1 3.863769
7B2 4.149338
* SCF total energy = -76.026804815459
kinetic energy = 75.989659010147
nuc. attr. energy = -199.142522091696
elec. rep. energy = 47.126058266090
potential energy = -152.016463825606
virial theorem = 1.999511411726
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:47 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 18:33:47 2008
**************************************************
* 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 = None
Delete TEI File = Yes
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 24
Number of MOs = 24
Number of active MOs = 23
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 1 2 0 8 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) = 9.19644278059961
SCF energy (chkpt) = -76.02680481545858
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -61.316598826521151
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 18:33:47 2008
user time = 0.02 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 18:33:47 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = RHF
Derivative = None
Memory (Mbytes) = 256.0
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 = 24
Number of active MOs = 23
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 1 2 0 8 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) = 9.19644278059961
SCF energy (chkpt) = -76.02680481545858
Size of irrep 0 of <ab|cd> integrals: 0.013 (MW) / 0.102 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.037 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.012 (MW) / 0.093 (MB)
Total: 0.034 (MW) / 0.274 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.003 (MW) / 0.023 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.007 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.002 (MW) / 0.019 (MB)
Total: 0.007 (MW) / 0.058 (MB)
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.005 (MB)
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.002 (MB)
Size of irrep 3 of tijab amplitudes: 0.000 (MW) / 0.003 (MB)
Total: 0.002 (MW) / 0.012 (MB)
Sorting File: A <ij|kl> 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
One-electron energy = -41.62079003141368
Two-electron (AA) energy = 6.88161653652518
Two-electron (BB) energy = 6.88161653652518
Two-electron (AB) energy = 10.83252472535147
Two-electron energy = 17.71414126187664
Frozen-core energy (transqt) = -61.31659882652115
Reference energy = -76.02680481545858
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:48 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:48 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 9.196442780599607
SCF energy (chkpt) = -76.026804815458576
Reference energy (file100) = -76.026804815458576
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = RHF
Memory (Mbytes) = 256.0
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 = Yes
Spinadapt Ener. = Yes
Local CC = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.201645050890905 0.000e+00 0.000000 0.000000 0.000000
1 -0.206836942866174 2.658e-02 0.004491 0.008605 0.008605
2 -0.210781121050053 9.357e-03 0.005320 0.009910 0.009910
3 -0.211188389641213 2.416e-03 0.005797 0.010711 0.010711
4 -0.211199629573206 5.559e-04 0.005843 0.010928 0.010928
5 -0.211210632590101 1.646e-04 0.005869 0.011038 0.011038
6 -0.211208797299678 5.463e-05 0.005878 0.011083 0.011083
7 -0.211208574544240 1.476e-05 0.005881 0.011097 0.011097
8 -0.211208450668229 2.550e-06 0.005882 0.011099 0.011099
9 -0.211208404906866 6.129e-07 0.005882 0.011099 0.011099
10 -0.211208419069421 1.239e-07 0.005882 0.011099 0.011099
11 -0.211208417847322 2.638e-08 0.005882 0.011099 0.011099
Iterations converged.
Largest TIA Amplitudes:
1 0 -0.0074294747
3 17 -0.0073229119
3 13 0.0059853306
1 5 -0.0049810563
3 15 0.0045372464
0 2 0.0042045391
0 0 0.0038074429
2 11 0.0032788565
2 10 0.0030289137
1 1 0.0029930215
Largest TIjAb Amplitudes:
2 2 10 10 -0.0514005086
3 3 14 14 -0.0361095425
1 1 2 2 -0.0353039399
3 3 13 13 -0.0292732787
1 2 2 10 -0.0285597322
2 1 10 2 -0.0285597322
3 3 1 1 -0.0282565442
1 1 14 14 -0.0256830907
2 3 10 15 0.0228210020
3 2 15 10 0.0228210020
SCF energy (chkpt) = -76.026804815458576
Reference energy (file100) = -76.026804815458576
MP2 correlation energy = -0.201645050890905
* MP2 total energy = -76.228449866349479
CCSD correlation energy = -0.211208417847322
* CCSD total energy = -76.238013233305892
Singlet pair energies
i j MP2 CCSD
----- ----- ------------ ------------
1 1 -0.008981594 -0.010060049
2 1 -0.009382403 -0.011432242
2 2 -0.017430799 -0.019331898
3 1 -0.009038788 -0.010841286
3 2 -0.009981198 -0.011031465
3 3 -0.016907536 -0.018624210
4 1 -0.012254221 -0.015032544
4 2 -0.012881962 -0.014926781
4 3 -0.009006136 -0.009865346
4 4 -0.019705585 -0.022097223
------------- ------------ ------------
Total -0.125570221 -0.143243044
Triplet pair energies
i j MP2 CCSD
----- ----- ------------ ------------
2 1 -0.005593894 -0.004829244
3 1 -0.005876787 -0.005029730
3 2 -0.019823538 -0.018091068
4 1 -0.005982082 -0.005022623
4 2 -0.018914790 -0.016980275
4 3 -0.019883738 -0.018012434
------------- ------------ ------------
Total -0.076074830 -0.067965374
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:48 2008
user time = 0.16 seconds = 0.00 minutes
system time = 0.07 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 18:33:49 2008
Total PSI3 wall time 3 seconds = 0.05 minutes
******************************************************************************
|
