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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:33:37 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 UHF CC3 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 18:33:37 2008
--------------
INPUT
--------------
LABEL = CC3 H2O+ Test
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
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.009000000000
HYDROGEN 0.000000000000 -1.515263000000 -1.058898000000
HYDROGEN 0.000000000000 1.515263000000 -1.058898000000
-Rotational constants (cm-1) :
A = 30.50916 B = 13.00778 C = 9.11958
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.117499201619 0.000000000000
HYDROGEN -1.515263000000 -0.932398798381 0.000000000000
HYDROGEN 1.515263000000 -0.932398798381 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 0.117499201619
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.117499201619
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.062177904272
HYDROGEN 0.000000000000 -0.801842705851 -0.493404231098
HYDROGEN 0.000000000000 0.801842705851 -0.493404231098
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.117499201619
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.009354229663
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9755118 0.0000000
3 0.9755118 1.6036854 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 18:33:37 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 18:33:37 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 = CC3 H2O+ Test
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 18:33:37 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 18:33:37 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 = CC3 H2O+ Test
wfn = CC3
reference = UHF
multiplicity = 2
charge = 1
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 9.0093542296627
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 1.859833e-02
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 0 1
SOCC: 0 0 1 0
reading integrals in the IWL format from files 33,35,36,37
5210 integrals written to file92 in 1 buffers
0 integrals written to file93 in 1 buffers
wrote 0 integrals to file92
iter total energy delta E delta P diiser
1 -70.6855432533 7.969490e+01 0.000000e+00 0.000000e+00
2 -73.5391931502 2.853650e+00 1.375701e-01 8.172962e-01
3 -75.5998924677 2.060699e+00 3.332260e-02 7.245944e-01
4 -75.6320036788 3.211121e-02 5.469306e-03 9.830106e-02
5 -75.6339063092 1.902630e-03 1.212661e-03 1.868169e-02
6 -75.6340507346 1.444254e-04 3.341635e-04 4.102917e-03
7 -75.6340607058 9.971154e-06 1.020090e-04 1.188551e-03
8 -75.6340621026 1.396837e-06 3.662096e-05 5.438843e-04
9 -75.6340624115 3.089278e-07 2.290712e-05 1.935265e-04
10 -75.6340624206 9.081347e-09 4.133773e-06 5.298352e-05
11 -75.6340624208 1.853664e-10 5.053404e-07 5.952168e-06
12 -75.6340624208 1.098499e-11 9.949145e-08 1.267520e-06
13 -75.6340624208 1.151079e-12 3.633581e-08 3.877439e-07
14 -75.6340624208 1.136868e-13 6.286456e-09 9.139777e-08
15 -75.6340624208 -8.526513e-14 1.677814e-09 2.882504e-08
16 -75.6340624208 0.000000e+00 7.105889e-10 1.195639e-08
17 -75.6340624208 2.842171e-14 4.396289e-10 4.555352e-09
18 -75.6340624208 -2.842171e-14 2.242878e-10 2.234108e-09
19 -75.6340624208 2.842171e-14 3.806469e-11 3.934103e-10
Orbital energies (a.u.):
Alpha Occupied orbitals
1A1 -21.134242 2A1 -1.897912 1B2 -1.215114
1B1 -1.123201 3A1 -1.080004
Alpha Unoccupied orbitals
4A1 -0.144520 2B2 -0.061415 3B2 0.404336
5A1 0.410920 2B1 0.675866 6A1 0.712554
4B2 0.824019 1A2 1.021859 7A1 1.078877
3B1 1.272432 8A1 1.409410 5B2 1.483004
9A1 1.958117 6B2 1.978042 4B1 2.676405
2A2 2.781501 10A1 2.928831 11A1 3.375924
7B2 3.597505
Beta Occupied orbitals
1A1 -21.089002 2A1 -1.739799 1B2 -1.177609
3A1 -1.028404
Beta Unoccupied orbitals
1B1 -0.307757 4A1 -0.129916 2B2 -0.052917
3B2 0.403481 5A1 0.425377 6A1 0.733770
4B2 0.840802 2B1 0.874092 1A2 1.051558
7A1 1.091152 3B1 1.299284 8A1 1.458681
5B2 1.480208 6B2 1.989451 9A1 2.013603
4B1 2.782780 2A2 2.886343 10A1 2.973700
11A1 3.443997 7B2 3.615709
* SCF total energy = -75.634062420797
kinetic energy = 75.610303136448
nuc. attr. energy = -193.411849517749
elec. rep. energy = 42.167483960504
potential energy = -151.244365557245
virial theorem = 1.999685865289
wavefunction norm = 1.000000000000
<S^2> = 0.756409684071
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:37 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 18:33:37 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = CC3
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = UHF
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 = 24
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 0 1 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.00935422966266
SCF energy (chkpt) = -75.63406242079735
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = 0.000000000000000
Starting AA/AB first half-transformation.
Sorting AA/AB half-transformed integrals.
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB first half-transformation.
Sorting BB half-transformed integrals.
Starting BB second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:38 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:38 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CC3
Reference wfn = UHF
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 = 24
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 0 1 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.00935422966266
SCF energy (chkpt) = -75.63406242079735
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
Total: 0.008 (MW) / 0.061 (MB)
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.020 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.013 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.015 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.003 (MW) / 0.025 (MB)
Total: 0.009 (MW) / 0.073 (MB)
Size of irrep 0 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
Size of irrep 1 of <Ab|Cd> integrals: 0.005 (MW) / 0.044 (MB)
Size of irrep 2 of <Ab|Cd> integrals: 0.006 (MW) / 0.051 (MB)
Size of irrep 3 of <Ab|Cd> integrals: 0.012 (MW) / 0.097 (MB)
Total: 0.037 (MW) / 0.299 (MB)
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
Total: 0.009 (MW) / 0.073 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.006 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.010 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.023 (MB)
Total: 0.009 (MW) / 0.068 (MB)
Size of irrep 0 of <Ia|Bc> integrals: 0.004 (MW) / 0.032 (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) / 0.014 (MB)
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.025 (MB)
Total: 0.010 (MW) / 0.080 (MB)
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.028 (MB)
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.007 (MB)
Size of irrep 3 of <iA|bC> integrals: 0.003 (MW) / 0.023 (MB)
Total: 0.008 (MW) / 0.063 (MB)
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.009 (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: 0.001 (MW) / 0.005 (MB)
Total: 0.002 (MW) / 0.017 (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
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
Sorting File: A <Ij|Kl> nbuckets = 1
Sorting File: B <Ab|Cd> nbuckets = 1
Sorting File: C <Ia|Jb> nbuckets = 1
Sorting File: C <Ai|Bj> nbuckets = 1
Sorting File: D <Ij|Ab> nbuckets = 1
Sorting File: E <Ai|Jk> nbuckets = 1
Sorting File: E <Ij|Ka> nbuckets = 1
Sorting File: F <Ia|Bc> nbuckets = 1
Sorting File: F <aI|bC> nbuckets = 1
Sorting File: F <Ab|Ci> nbuckets = 1
Sorting File: F <Ai|Bc> nbuckets = 1
One-electron energy = -117.80154638130098
Two-electron (AA) energy = 7.85329580951590
Two-electron (BB) energy = 4.64043020362864
Two-electron (AB) energy = 20.66440371769641
Two-electron energy = 33.15812973084095
Frozen-core energy (transqt) = 0.00000000000000
Reference energy = -75.63406242079736
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:38 2008
user time = 0.06 seconds = 0.00 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:38 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 9.009354229662664
SCF energy (chkpt) = -75.634062420797349
Reference energy (file100) = -75.634062420797363
Input parameters:
-----------------
Wave function = CC3
Reference wfn = UHF
Memory (Mbytes) = 256.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LRU
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
T3 Ws incore = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.153680329892009 0.000e+00 0.000000 0.000000 0.000000
1 -0.167535244579790 3.127e-02 0.005064 0.000000 0.000000
2 -0.172011224019639 1.193e-02 0.007430 0.000000 0.000000
3 -0.172371054098161 3.976e-03 0.008241 0.000000 0.000000
4 -0.172389181023988 1.593e-03 0.008351 0.000000 0.000000
5 -0.172416866884759 6.345e-04 0.008363 0.000000 0.000000
6 -0.172420716123787 1.917e-04 0.008345 0.000000 0.000000
7 -0.172420584590764 6.228e-05 0.008342 0.000000 0.000000
8 -0.172420664890420 2.111e-05 0.008342 0.000000 0.000000
9 -0.172420633173552 7.058e-06 0.008343 0.000000 0.000000
10 -0.172420628835825 1.668e-06 0.008343 0.000000 0.000000
11 -0.172420620237333 3.627e-07 0.008344 0.000000 0.000000
12 -0.172420616094416 9.903e-08 0.008343 0.000000 0.000000
Iterations converged.
Largest TIA Amplitudes:
4 13 -0.0096012460
2 0 -0.0091620546
4 14 0.0063894646
1 0 -0.0062434743
3 10 0.0061650717
2 1 0.0057653274
4 17 -0.0042317637
1 1 0.0038390328
2 2 -0.0031692571
1 2 0.0029610687
Largest Tia Amplitudes:
2 0 0.0072053052
3 18 0.0059201100
1 5 0.0057841977
2 1 0.0047388886
1 1 0.0043719506
3 16 0.0038055372
2 3 0.0030472425
3 14 -0.0027312990
2 4 -0.0025621606
1 6 -0.0019769349
Largest TIJAB Amplitudes:
3 2 10 2 0.0221410234
4 3 13 10 0.0180934452
4 2 13 2 -0.0174572608
4 3 15 10 0.0170932986
4 2 14 2 0.0137342328
4 2 15 2 -0.0119288535
4 3 8 1 0.0114661716
3 2 12 6 0.0106029619
3 2 10 1 -0.0105462875
3 1 10 0 0.0103598894
Largest Tijab Amplitudes:
3 2 14 2 0.0174892640
3 2 15 2 0.0140746096
3 2 16 2 0.0115037731
3 1 10 8 0.0099757867
3 2 15 3 0.0098981847
2 1 12 10 -0.0090314176
2 1 13 10 0.0089390073
3 2 16 1 0.0088124356
3 2 18 2 0.0081869383
2 1 2 0 0.0077220791
Largest TIjAb Amplitudes:
2 2 2 2 0.0364686779
4 3 13 14 -0.0303637949
4 3 14 15 0.0301136638
3 2 10 2 -0.0293039506
4 3 1 1 -0.0249857778
3 1 1 10 0.0247059470
4 3 13 15 -0.0232314684
3 3 10 14 0.0226985037
4 3 14 14 0.0225613277
3 1 0 10 -0.0225549313
SCF energy (chkpt) = -75.634062420797349
Reference energy (file100) = -75.634062420797363
MP2 correlation energy = -0.153680329892009
* MP2 total energy = -75.787742750689375
CC3 correlation energy = -0.172420616094416
* CC3 total energy = -75.806483036891777
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:46 2008
user time = 5.42 seconds = 0.09 minutes
system time = 1.95 seconds = 0.03 minutes
total time = 8 seconds = 0.13 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:33:46 2008
Total PSI3 wall time 9 seconds = 0.15 minutes
******************************************************************************
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