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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:26 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 ROHF 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 18:27:26 2008
--------------
INPUT
--------------
LABEL = ROHF-CCSD/cc-pVDZ 2Sigma+ CN
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 2.2204280
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 0.000000000000
NITROGEN 0.000000000000 0.000000000000 2.220428036580
-Rotational constants (cm-1) :
A = ********** B = 1.88947 C = 1.88947
It is a linear molecule.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
-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 ( 6665.00000000 0.00069200)
( 1000.00000000 0.00532900)
( 228.00000000 0.02707700)
( 64.71000000 0.10171800)
( 21.06000000 0.27474000)
( 7.49500000 0.44856400)
( 2.79700000 0.28507400)
( 0.52150000 0.01520400)
( 0.15960000 -0.00319100) )
(S ( 6665.00000000 -0.00014600)
( 1000.00000000 -0.00115400)
( 228.00000000 -0.00572500)
( 64.71000000 -0.02331200)
( 21.06000000 -0.06395500)
( 7.49500000 -0.14998100)
( 2.79700000 -0.12726200)
( 0.52150000 0.54452900)
( 0.15960000 0.58049600) )
(S ( 0.15960000 1.00000000) )
(P ( 9.43900000 0.03810900)
( 2.00200000 0.20948000)
( 0.54560000 0.50855700)
( 0.15170000 0.46884200) )
(P ( 0.15170000 1.00000000) )
(D ( 0.55000000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 9046.00000000 0.00070000)
( 1357.00000000 0.00538900)
( 309.30000000 0.02740600)
( 87.73000000 0.10320700)
( 28.56000000 0.27872300)
( 10.21000000 0.44854000)
( 3.83800000 0.27823800)
( 0.74660000 0.01544000)
( 0.22480000 -0.00286400) )
(S ( 9046.00000000 -0.00015300)
( 1357.00000000 -0.00120800)
( 309.30000000 -0.00599200)
( 87.73000000 -0.02454400)
( 28.56000000 -0.06745900)
( 10.21000000 -0.15807800)
( 3.83800000 -0.12183100)
( 0.74660000 0.54900300)
( 0.22480000 0.57881500) )
(S ( 0.22480000 1.00000000) )
(P ( 13.55000000 0.03991900)
( 2.91700000 0.21716900)
( 0.79730000 0.51031900)
( 0.21850000 0.46221400) )
(P ( 0.21850000 1.00000000) )
(D ( 0.81700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 50
Number of AO = 30
Number of SO = 28
Irrep Number of SO
----- ------------
1 14
2 2
3 6
4 6
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -0.632756417668
NITROGEN 0.000000000000 0.000000000000 0.542243582332
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 18.915271879149
-The Interatomic Distances in angstroms:
1 2
1 0.0000000
2 1.1750000 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 18:27:26 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 18:27:26 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 = ROHF-CCSD/cc-pVDZ 2Sigma+ CN
Number of atoms = 2
Number of atomic orbitals = 30
Number of symmetry orbitals = 28
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 19125 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:26 2008
user time = 0.22 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 18:27:26 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
Cannot check consistency of the multiplicity
and number of electrons, double check
your occupations
label = ROHF-CCSD/cc-pVDZ 2Sigma+ CN
wfn = CCSD
reference = ROHF
multiplicity = 2
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 18.9152718791489
first run, so defaulting to core-hamiltonian guess
level shift = 1.000000
level shifting will stop after 10 cycles
diis scale factor = 1.020000
iterations before extrapolation = 0
4 error matrices will be kept
keeping integrals in 271920 bytes of core
The lowest eigenvalue of the overlap matrix was 8.124725e-03
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 4 0 1 1
SOCC: 1 0 0 0
open-shell energy coeffs
open shell pair alpha beta
1 1 0.000000 -1.000000
reading integrals in the IWL format from files 33,35,36,37
3345 integrals written to file92 in 1 buffers
5296 integrals written to file93 in 1 buffers
wrote 0 integrals to file92
iter total energy delta E delta P diiser
1 -83.1984135320 1.021137e+02 0.000000e+00 0.000000e+00
2 -88.3429024467 5.144489e+00 1.829208e-01 7.859851e-01
3 -90.1784745152 1.835572e+00 3.126349e-02 6.570929e-01
4 -91.4107195483 1.232245e+00 1.264362e-02 4.989588e-01
5 -92.0100841051 5.993646e-01 7.278561e-03 3.855891e-01
6 -92.1393475965 1.292635e-01 3.505913e-03 1.818348e-01
7 -92.1725161649 3.316857e-02 2.794358e-03 7.192013e-02
8 -92.1867098529 1.419369e-02 2.347206e-03 3.235918e-02
9 -92.1921564976 5.446645e-03 1.477729e-03 1.621939e-02
10 -92.1940868518 1.930354e-03 7.823449e-04 1.107726e-02
11 -92.1948903141 8.034623e-04 4.847801e-04 6.942965e-03
12 -92.1952702038 3.798897e-04 3.231373e-04 5.181050e-03
13 -92.1954555739 1.853701e-04 2.414012e-04 3.774146e-03
14 -92.1955264126 7.083866e-05 1.647815e-04 2.793982e-03
15 -92.1955483580 2.194544e-05 1.189913e-04 1.947990e-03
16 -92.1955523311 3.973088e-06 7.347990e-05 1.412969e-03
17 -92.1955540369 1.705768e-06 4.623227e-05 9.003899e-04
18 -92.1955559860 1.949067e-06 3.883852e-05 4.827014e-04
19 -92.1955565130 5.270391e-07 1.986730e-05 1.659424e-04
20 -92.1955566028 8.978660e-08 7.407489e-06 6.639042e-05
21 -92.1955566176 1.481062e-08 2.652104e-06 2.381300e-05
22 -92.1955566203 2.742311e-09 1.006845e-06 1.547405e-05
23 -92.1955566210 6.985914e-10 5.505637e-07 1.051189e-05
24 -92.1955566212 2.115286e-10 2.974642e-07 5.826522e-06
25 -92.1955566213 8.898837e-11 1.863748e-07 3.405968e-06
26 -92.1955566214 3.245759e-11 1.170846e-07 2.050342e-06
27 -92.1955566214 9.478640e-12 7.353790e-08 1.306330e-06
28 -92.1955566214 1.719513e-12 4.487398e-08 8.559536e-07
29 -92.1955566214 1.051603e-12 2.778563e-08 5.443620e-07
30 -92.1955566214 1.548983e-12 2.506698e-08 3.259270e-07
31 -92.1955566214 7.531753e-13 1.950845e-08 2.105713e-07
32 -92.1955566214 1.278977e-13 7.855050e-09 8.613663e-08
33 -92.1955566214 1.278977e-13 3.473829e-09 4.524247e-08
34 -92.1955566214 -8.526513e-14 2.016530e-09 3.354505e-08
35 -92.1955566214 -1.421085e-14 1.303841e-09 2.176729e-08
36 -92.1955566214 1.421085e-14 8.574435e-10 1.314033e-08
37 -92.1955566214 2.842171e-14 4.909298e-10 8.491296e-09
38 -92.1955566214 0.000000e+00 2.885069e-10 5.308194e-09
39 -92.1955566214 0.000000e+00 1.959524e-10 3.149090e-09
40 -92.1955566214 -2.842171e-14 1.179648e-10 1.581362e-09
41 -92.1955566214 8.526513e-14 7.544438e-11 9.376476e-10
ci_typ is CCSD so mo vector will be rotated
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -15.636443 2A1 -11.359535 3A1 -1.246019
4A1 -0.626091 1B1 -0.507352 1B2 -0.507352
Singly occupied orbitals
5A1 -0.337390
Unoccupied orbitals
2B2 0.177180 2B1 0.177180 6A1 0.384745
3B1 0.655939 3B2 0.655939 7A1 0.699522
8A1 0.869525 4B1 1.036480 4B2 1.036480
9A1 1.044979 1A2 1.314443 10A1 1.314443
5B1 1.503400 5B2 1.503400 11A1 1.564388
2A2 2.160944 12A1 2.160944 13A1 2.254479
6B1 2.677031 6B2 2.677031 14A1 3.095851
* SCF total energy = -92.195556621383
kinetic energy = 91.922587808772
nuc. attr. energy = -253.718623712896
elec. rep. energy = 69.600479282742
potential energy = -184.118144430155
virial theorem = 1.997039241124
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:26 2008
user time = 0.02 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 18:27:26 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 = ROHF
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 = 28
Number of MOs = 28
Number of active MOs = 26
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 14 2 2 1 9 0
A2 2 0 0 0 2 0
B1 6 0 1 0 5 0
B2 6 0 1 0 5 0
Nuclear Rep. energy (chkpt) = 18.91527187914894
SCF energy (chkpt) = -92.19555662138252
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -86.999804315063500
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 18:27:27 2008
user time = 0.03 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 18:27:27 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = ROHF
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 = 28
Number of active MOs = 26
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 14 2 2 1 9 0
A2 2 0 0 0 2 0
B1 6 0 1 0 5 0
B2 6 0 1 0 5 0
Nuclear Rep. energy (chkpt) = 18.91527187914894
SCF energy (chkpt) = -92.19555662138252
Size of irrep 0 of <ab|cd> integrals: 0.024 (MW) / 0.190 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.008 (MW) / 0.065 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
Total: 0.061 (MW) / 0.485 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.006 (MW) / 0.049 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.012 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
Total: 0.014 (MW) / 0.113 (MB)
Size of irrep 0 of tIjAb amplitudes: 0.002 (MW) / 0.014 (MB)
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
Total: 0.003 (MW) / 0.027 (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
Sorting File: F <ai|bc> nbuckets = 1
One-electron energy = -41.78838313814433
Two-electron (AA) energy = 8.70889245252957
Two-electron (BB) energy = 5.63987028170006
Two-electron (AB) energy = 10.50297758556158
Two-electron energy = 17.67735895267639
Frozen-core energy (transqt) = -86.99980431506350
Reference energy = -92.19555662138251
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:27 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:27 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 18.915271879148936
SCF energy (chkpt) = -92.195556621382522
Reference energy (file100) = -92.195556621382508
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = ROHF
Memory (Mbytes) = 256.0
Maxiter = 100
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
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.269179825482020 0.000e+00 0.000149 0.000285 0.000285
1 -0.260049723468207 1.126e-01 0.021322 0.036268 0.051291
2 -0.273471753515554 4.425e-02 0.022424 0.039311 0.055595
3 -0.278680912941358 3.740e-02 0.031307 0.059226 0.083759
4 -0.280246861909656 2.028e-02 0.039560 0.077598 0.109741
5 -0.281100386302402 1.327e-02 0.047113 0.094888 0.134192
6 -0.281191468266668 6.489e-03 0.051599 0.104860 0.148294
7 -0.281353604489331 2.263e-03 0.053025 0.107955 0.152672
8 -0.281350068768123 9.333e-04 0.053545 0.109088 0.154274
9 -0.281340513842867 3.892e-04 0.053573 0.109147 0.154358
10 -0.281347713041704 2.020e-04 0.053607 0.109226 0.154468
11 -0.281348360619394 1.081e-04 0.053656 0.109331 0.154618
12 -0.281347811489102 5.799e-05 0.053635 0.109285 0.154552
13 -0.281346910042892 1.696e-05 0.053640 0.109298 0.154571
14 -0.281345909139447 4.184e-06 0.053641 0.109298 0.154571
15 -0.281346118495397 1.689e-06 0.053642 0.109301 0.154574
16 -0.281346175073328 6.292e-07 0.053642 0.109301 0.154575
17 -0.281346195481857 1.348e-07 0.053642 0.109301 0.154575
18 -0.281346192122575 4.566e-08 0.053642 0.109301 0.154575
Iterations converged.
Largest TIA Amplitudes:
3 12 0.0347929278
4 17 0.0347929278
3 13 -0.0251643339
4 18 -0.0251643339
3 15 -0.0246223228
4 20 -0.0246223228
2 3 -0.0133499005
1 1 0.0124981063
1 3 -0.0116022677
2 1 0.0112154679
Largest Tia Amplitudes:
1 9 -0.2183700313
3 12 -0.0351079174
4 17 -0.0351079174
1 3 0.0266414495
1 1 -0.0203028279
3 14 0.0182528881
4 19 0.0182528881
1 0 0.0121681727
3 15 -0.0115238310
4 20 -0.0115238310
Largest TIJAB Amplitudes:
4 3 17 12 -0.0342900534
3 2 12 3 -0.0185542831
4 2 17 3 -0.0185542831
4 3 18 13 -0.0175746741
3 2 13 1 -0.0173835453
4 2 18 1 -0.0173835453
4 3 10 4 0.0165174366
3 1 12 3 -0.0139506527
4 1 17 3 -0.0139506527
4 3 17 14 0.0117309883
Largest Tijab Amplitudes:
3 1 12 9 0.0387366170
4 1 17 9 0.0387366170
4 3 17 12 -0.0370606039
3 1 12 3 -0.0147519762
4 1 17 3 -0.0147519762
4 3 10 4 0.0146978818
4 3 18 13 -0.0146429244
3 1 14 9 -0.0132843110
4 1 19 9 -0.0132843110
4 3 19 14 -0.0129372535
Largest TIjAb Amplitudes:
3 3 12 12 -0.1035151080
4 4 17 17 -0.1035151080
3 1 12 9 0.0807437801
4 1 17 9 0.0807437801
3 4 12 17 -0.0612217224
4 3 17 12 -0.0612217224
2 3 12 9 -0.0526891988
2 4 17 9 -0.0526891988
1 1 12 12 -0.0410871608
1 1 17 17 -0.0410871608
SCF energy (chkpt) = -92.195556621382522
Reference energy (file100) = -92.195556621382508
CCSD correlation energy = -0.281346192122575
* CCSD total energy = -92.476902813505077
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:28 2008
user time = 0.65 seconds = 0.01 minutes
system time = 0.25 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:28 2008
Total PSI3 wall time 2 seconds = 0.03 minutes
******************************************************************************
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