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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:35:06 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 CC2 response property computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
cchbar
cclambda
cints --oeprop
ccresponse
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:35:06 2008
--------------
INPUT
--------------
LABEL = (S)-(-)-2-methyl-oxirane optical rotation
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
------------ ----------------- ----------------- -----------------
CARBON 0.287489683820 -0.067652190391 0.918023216074
CARBON -1.964322921978 1.163954045953 -0.115743827074
CARBON 2.848089185331 0.184826540039 -0.280548720264
OXYGEN -1.565099409631 -1.489572731045 -0.452458983171
HYDROGEN 0.290498127594 -0.471029320461 2.933111737009
HYDROGEN -3.520895887949 1.666589033574 1.121236789981
HYDROGEN -1.794874972034 2.294524192592 -1.819373379750
HYDROGEN 3.924594271437 -1.561270824778 -0.069298141727
HYDROGEN 3.920170422897 1.704132219789 0.614361257243
HYDROGEN 2.673763852610 0.596873732945 -2.290759858423
-Rotational constants (cm-1) :
A = 0.60799 B = 0.22239 C = 0.19815
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.398716766709 0.090071262147 0.914553464900
CARBON -1.815961124404 1.301113297301 -0.218922278221
CARBON 2.944583790476 0.089686611148 -0.340656060387
OXYGEN -1.540601865342 -1.388923982763 -0.261789231969
HYDROGEN 0.422449279002 -0.086242661802 2.961906408357
HYDROGEN -3.324941348561 2.009268377127 0.975723042434
HYDROGEN -1.629429409895 2.226070899453 -2.040711088886
HYDROGEN 3.946914047683 -1.669651524372 0.049740398560
HYDROGEN 4.099500439573 1.648286521442 0.363222941695
HYDROGEN 2.750207614417 0.283020580996 -2.381724630786
-SYMMETRY INFORMATION:
Computational point group is C1
Number of irr. rep. = 1
Number of atoms = 10
Number of unique atoms = 10
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 71.61683700 0.15432897)
( 13.04509600 0.53532814)
( 3.53051220 0.44463454) )
(S ( 2.94124940 -0.09996723)
( 0.68348310 0.39951283)
( 0.22228990 0.70011547) )
(P ( 2.94124940 0.15591627)
( 0.68348310 0.60768372)
( 0.22228990 0.39195739) )
)
-Basis set on unique center 2:
( (S ( 71.61683700 0.15432897)
( 13.04509600 0.53532814)
( 3.53051220 0.44463454) )
(S ( 2.94124940 -0.09996723)
( 0.68348310 0.39951283)
( 0.22228990 0.70011547) )
(P ( 2.94124940 0.15591627)
( 0.68348310 0.60768372)
( 0.22228990 0.39195739) )
)
-Basis set on unique center 3:
( (S ( 71.61683700 0.15432897)
( 13.04509600 0.53532814)
( 3.53051220 0.44463454) )
(S ( 2.94124940 -0.09996723)
( 0.68348310 0.39951283)
( 0.22228990 0.70011547) )
(P ( 2.94124940 0.15591627)
( 0.68348310 0.60768372)
( 0.22228990 0.39195739) )
)
-Basis set on unique center 4:
( (S ( 130.70932000 0.15432897)
( 23.80886100 0.53532814)
( 6.44360830 0.44463454) )
(S ( 5.03315130 -0.09996723)
( 1.16959610 0.39951283)
( 0.38038900 0.70011547) )
(P ( 5.03315130 0.15591627)
( 1.16959610 0.60768372)
( 0.38038900 0.39195739) )
)
-Basis set on unique center 5:
( (S ( 3.42525091 0.15432897)
( 0.62391373 0.53532814)
( 0.16885540 0.44463454) )
)
-Basis set on unique center 6:
( (S ( 3.42525091 0.15432897)
( 0.62391373 0.53532814)
( 0.16885540 0.44463454) )
)
-Basis set on unique center 7:
( (S ( 3.42525091 0.15432897)
( 0.62391373 0.53532814)
( 0.16885540 0.44463454) )
)
-Basis set on unique center 8:
( (S ( 3.42525091 0.15432897)
( 0.62391373 0.53532814)
( 0.16885540 0.44463454) )
)
-Basis set on unique center 9:
( (S ( 3.42525091 0.15432897)
( 0.62391373 0.53532814)
( 0.16885540 0.44463454) )
)
-Basis set on unique center 10:
( (S ( 3.42525091 0.15432897)
( 0.62391373 0.53532814)
( 0.16885540 0.44463454) )
)
-BASIS SET INFORMATION:
Total number of shells = 18
Number of primitives = 54
Number of AO = 26
Number of SO = 26
Irrep Number of SO
----- ------------
1 26
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.398716766709 0.090071262147 0.914553464900
CARBON -1.815961124404 1.301113297301 -0.218922278221
CARBON 2.944583790476 0.089686611148 -0.340656060387
OXYGEN -1.540601865342 -1.388923982763 -0.261789231969
HYDROGEN 0.422449279002 -0.086242661802 2.961906408357
HYDROGEN -3.324941348561 2.009268377127 0.975723042434
HYDROGEN -1.629429409895 2.226070899453 -2.040711088886
HYDROGEN 3.946914047683 -1.669651524372 0.049740398560
HYDROGEN 4.099500439573 1.648286521442 0.363222941695
HYDROGEN 2.750207614417 0.283020580996 -2.381724630786
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.398716766709 0.090071262147 0.914553464900
CARBON -1.815961124404 1.301113297301 -0.218922278221
CARBON 2.944583790476 0.089686611148 -0.340656060387
OXYGEN -1.540601865342 -1.388923982763 -0.261789231969
HYDROGEN 0.422449279002 -0.086242661802 2.961906408357
HYDROGEN -3.324941348561 2.009268377127 0.975723042434
HYDROGEN -1.629429409895 2.226070899453 -2.040711088886
HYDROGEN 3.946914047683 -1.669651524372 0.049740398560
HYDROGEN 4.099500439573 1.648286521442 0.363222941695
HYDROGEN 2.750207614417 0.283020580996 -2.381724630786
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.210991841737 0.047663662717 0.483960886619
CARBON -0.960965312103 0.688519555303 -0.115848688934
CARBON 1.558206749694 0.047460114159 -0.180267436891
OXYGEN -0.815251456906 -0.734986972268 -0.138532905591
HYDROGEN 0.223550547304 -0.045637654519 1.567373484970
HYDROGEN -1.759483315918 1.063259112311 0.516330435381
HYDROGEN -0.862256972568 1.177986074652 -1.079897880020
HYDROGEN 2.088617117792 -0.883541600456 0.026321487274
HYDROGEN 2.169362364888 0.872235726981 0.192209317060
HYDROGEN 1.455347299576 0.149768052462 -1.260354487995
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.398716766709 0.090071262147 0.914553464900
CARBON -1.815961124404 1.301113297301 -0.218922278221
CARBON 2.944583790476 0.089686611148 -0.340656060387
OXYGEN -1.540601865342 -1.388923982763 -0.261789231969
HYDROGEN 0.422449279002 -0.086242661802 2.961906408357
HYDROGEN -3.324941348561 2.009268377127 0.975723042434
HYDROGEN -1.629429409895 2.226070899453 -2.040711088886
HYDROGEN 3.946914047683 -1.669651524372 0.049740398560
HYDROGEN 4.099500439573 1.648286521442 0.363222941695
HYDROGEN 2.750207614417 0.283020580996 -2.381724630786
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 124.788543650596
-The Interatomic Distances in angstroms:
1 2 3 4 5 6 7 8 9 10
1 0.0000000
2 1.4642238 0.0000000
3 1.5020610 2.6002567 0.0000000
4 1.4329047 1.4311247 2.4994538 0.0000000
5 1.0874952 2.1852463 2.2009596 2.1129195 0.0000000
6 2.2170373 1.0852240 3.5389495 2.1340358 2.5033511 0.0000000
7 2.2079733 1.0856849 2.8188772 2.1325673 3.1119574 1.8346995 0.0000000
8 2.1452398 3.4338814 1.0912279 2.9123355 2.5603511 4.3402786 3.7658034 0.0000000
9 2.1448201 3.1508099 1.0920187 3.4059470 2.5533804 3.9468181 3.3018867 1.7654440 0.0000000
10 2.1451065 2.7274005 1.0897867 2.6827027 3.0905585 3.7849982 2.5418667 1.7675674 1.7724894 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 18:35:06 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 18:35:07 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 = (S)-(-)-2-methyl-oxirane optical rotation
Number of atoms = 10
Number of atomic orbitals = 26
Number of symmetry orbitals = 26
Maximum AM in the basis = 1
-SYMMETRY INFORMATION;
Computational point group = C1
Number of irreps = 1
Wrote 60722 two-electron integrals to IWL file 33
******************************************************************************
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Wed Mar 12 18:35:07 2008
user time = 0.30 seconds = 0.01 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 18:35:07 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 = (S)-(-)-2-methyl-oxirane optical rotation
wfn = CC2
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = RESPONSE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 124.7885436505957
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 988496 bytes of core
The lowest eigenvalue of the overlap matrix was 2.090250e-01
Using core guess to determine occupations
Symmetry block: A
DOCC: 16
SOCC: 0
reading integrals in the IWL format from files 33,35,36,37
wrote 61400 integrals to file92
iter total energy delta E delta P diiser
1 -171.2977077356 2.960863e+02 0.000000e+00 0.000000e+00
2 -167.9748188153 -3.322889e+00 5.668653e-02 4.610334e-01
3 -170.7484818855 2.773663e+00 8.098768e-03 6.071476e-01
4 -170.8263801626 7.789828e-02 4.577775e-04 5.628896e-01
5 -171.0002765842 1.738964e-01 1.470191e-03 5.648089e-01
6 -170.9908121098 -9.464474e-03 3.433133e-04 5.705072e-01
7 -171.1471806368 1.563685e-01 1.013730e-03 5.702181e-01
8 -171.8133244860 6.661438e-01 5.265869e-02 5.745579e-01
9 -188.7881441619 1.697482e+01 3.741437e-02 6.176538e-01
10 -188.9497114899 1.615673e-01 8.082623e-03 3.136523e-01
11 -189.3495758674 3.998644e-01 4.341044e-03 1.993916e-01
12 -189.4611372748 1.115614e-01 2.445725e-03 1.165091e-01
13 -189.5042970073 4.315973e-02 1.497128e-03 4.646865e-02
14 -189.5132300097 8.933002e-03 8.813681e-04 2.403327e-02
15 -189.5134103168 1.803072e-04 1.320041e-04 3.817249e-03
16 -189.5134165284 6.211527e-06 2.934467e-05 5.308543e-04
17 -189.5134171543 6.259209e-07 9.622808e-06 1.914128e-04
18 -189.5134172230 6.868027e-08 3.308381e-06 6.441766e-05
19 -189.5134172280 5.063725e-09 9.499943e-07 1.667281e-05
20 -189.5134172283 2.543175e-10 2.055084e-07 3.999081e-06
21 -189.5134172283 9.265477e-12 3.348450e-08 7.751497e-07
22 -189.5134172283 1.534772e-12 1.256467e-08 2.773572e-07
23 -189.5134172283 -1.705303e-13 6.881519e-09 1.280927e-07
24 -189.5134172283 -1.136868e-13 1.062852e-09 2.642474e-08
25 -189.5134172283 2.273737e-13 3.271198e-10 8.950869e-09
26 -189.5134172283 1.136868e-13 1.133236e-10 2.946725e-09
27 -189.5134172283 -1.136868e-13 3.035945e-11 8.536441e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A -20.280858 2A -11.097188 3A -11.087381
4A -11.052915 5A -1.350987 6A -0.970429
7A -0.859865 8A -0.772265 9A -0.652106
10A -0.586045 11A -0.550913 12A -0.519890
13A -0.483933 14A -0.444905 15A -0.370357
16A -0.356780
Unoccupied orbitals
17A 0.452981 18A 0.575949 19A 0.620340
20A 0.661293 21A 0.688922 22A 0.701322
23A 0.731008 24A 0.743161 25A 0.833770
26A 0.855193
* SCF total energy = -189.513417228295
kinetic energy = 187.893913048622
nuc. attr. energy = -693.624200440188
elec. rep. energy = 316.216870163272
potential energy = -377.407330276917
virial theorem = 1.991454408857
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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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 18:35:07 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = CC2
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = RHF
Derivative = Response
Delete TEI File = Yes
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 1
Number of SOs = 26
Number of MOs = 26
Number of active MOs = 22
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 26 4 12 0 10 0
Nuclear Rep. energy (chkpt) = 124.78854365059568
SCF energy (chkpt) = -189.51341722829500
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -209.079840310696653
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
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user time = 0.09 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 18:35:08 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CC2
Reference wfn = RHF
Derivative = Response
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 = 1
Number of MOs = 26
Number of active MOs = 22
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 26 4 12 0 10 0
Nuclear Rep. energy (chkpt) = 124.78854365059568
SCF energy (chkpt) = -189.51341722829500
Size of irrep 0 of <ab|cd> integrals: 0.010 (MW) / 0.080 (MB)
Total: 0.010 (MW) / 0.080 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.012 (MW) / 0.096 (MB)
Total: 0.012 (MW) / 0.096 (MB)
Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB)
Total: 0.014 (MW) / 0.115 (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 = -194.60729270680503
Two-electron (AA) energy = 39.61732006831421
Two-electron (BB) energy = 39.61732006831421
Two-electron (AB) energy = 49.76785207029680
Two-electron energy = 89.38517213861101
Frozen-core energy (transqt) = -209.07984031069665
Reference energy = -189.51341722829500
******************************************************************************
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user time = 0.03 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 18:35:08 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 124.788543650595685
SCF energy (chkpt) = -189.513417228294998
Reference energy (file100) = -189.513417228294998
Input parameters:
-----------------
Wave function = CC2
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 = No
Local CC = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.198498320912777 0.000e+00 0.000000 0.000000 0.000000
1 -0.198386656454070 2.456e-02 0.005013 0.019208 0.019208
2 -0.199743986988734 7.393e-03 0.005756 0.022873 0.022873
3 -0.200084887309577 3.729e-03 0.006768 0.027963 0.027963
4 -0.200115286336143 6.852e-04 0.006878 0.028762 0.028762
5 -0.200118635957497 1.694e-04 0.006896 0.028947 0.028947
6 -0.200118406458752 3.259e-05 0.006898 0.028967 0.028967
7 -0.200118374844021 1.039e-05 0.006898 0.028968 0.028968
8 -0.200118396521239 3.934e-06 0.006898 0.028968 0.028968
9 -0.200118395860258 1.144e-06 0.006898 0.028968 0.028968
10 -0.200118398201404 4.391e-07 0.006898 0.028968 0.028968
11 -0.200118397891745 9.823e-08 0.006898 0.028968 0.028968
Iterations converged.
Largest TIA Amplitudes:
11 2 -0.0197255913
11 3 -0.0114902880
11 5 0.0092063107
11 1 -0.0075665091
9 0 0.0074808376
4 2 -0.0071415150
2 1 0.0060498042
10 2 -0.0059927820
10 1 0.0055990868
11 4 0.0047844501
Largest TIjAb Amplitudes:
10 10 0 0 -0.0499696120
9 9 0 0 -0.0472348349
6 6 6 6 -0.0323415400
9 10 0 1 -0.0282265990
10 9 1 0 -0.0282265990
10 10 1 1 -0.0276616220
0 0 1 1 -0.0190922610
9 10 1 0 -0.0182861813
10 9 0 1 -0.0182861813
8 8 8 8 -0.0174521693
SCF energy (chkpt) = -189.513417228294998
Reference energy (file100) = -189.513417228294998
MP2 correlation energy = -0.198498320912777
* MP2 total energy = -189.711915549207788
CC2 correlation energy = -0.200118397891745
* CC2 total energy = -189.713535626186740
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:35:09 2008
user time = 0.36 seconds = 0.01 minutes
system time = 0.15 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:35:09 2008
**************************
* *
* CCHBAR *
* *
**************************
******************************************************************************
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Wed Mar 12 18:35:09 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:35:09 2008
**************************
* CCLAMBDA *
**************************
Nuclear Rep. energy (chkpt) = 124.788543650595685
Reference (chkpt) = 0
SCF energy (chkpt) = -189.513417228294998
Reference energy (CC_INFO) = -189.513417228294998
CC2 energy (CC_INFO) = -0.200118397891745
Total CC2 energy (CC_INFO) = -189.713535626186740
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
Deleting old CC_LAMBDA data.
Symmetry of left-hand state: A
Symmetry of left-hand eigenvector: A
Solving Lambda Equations
------------------------
Iter PseudoEnergy or Norm RMS
---- --------------------- --------
0 -0.200255218688368 0.000e+00
1 -0.200237787362123 1.045e-02
2 -0.199973074268512 1.485e-03
3 -0.199954590364487 4.864e-04
4 -0.199946864029138 1.053e-04
5 -0.199946275274057 2.929e-05
6 -0.199946124672933 6.703e-06
7 -0.199946105321140 1.596e-06
8 -0.199946103767053 5.076e-07
9 -0.199946101985823 1.768e-07
10 -0.199946101400847 6.638e-08
Largest LIA Amplitudes:
11 2 -0.0187278505
11 3 -0.0108160599
11 5 0.0086708903
4 2 -0.0067631524
11 1 -0.0064539523
2 1 0.0057797125
10 2 -0.0046309811
11 4 0.0044346156
1 1 -0.0039297393
0 1 -0.0038896319
Largest LIjAb Amplitudes:
10 10 0 0 -0.0498652120
9 9 0 0 -0.0470033096
6 6 6 6 -0.0323371218
9 10 0 1 -0.0281551761
10 9 1 0 -0.0281551761
10 10 1 1 -0.0276580869
0 0 1 1 -0.0190238403
9 10 1 0 -0.0181945294
10 9 0 1 -0.0181945294
8 8 8 8 -0.0174424915
Iterations converged.
Overlap <L|e^T> = 0.91534390955
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:35:10 2008
user time = 0.10 seconds = 0.00 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:35:10 2008
**************************
* *
* CCRESPONSE *
* *
**************************
Input parameters:
-----------------
Property = ROTATION
Reference wfn = RHF
Memory (Mbytes) = 256.0
Cache Level = 0
Print Level = 1
Maxiter = 50
Convergence = 1.0e-07
Restart = Allowed
DIIS = Yes
Model III = No
ABCD = NEW
Irrep X = A
Irrep Y = A
Irrep Z = A
Irrep RX = A
Irrep RY = A
Irrep RZ = A
Gauge = LENGTH
Applied field 0 = 0.077 E_h (589.00 nm, 2.105 eV, 16977.95 cm-1)
Applied field 1 = 0.128 E_h (355.00 nm, 3.493 eV, 28169.04 cm-1)
Analyze X2 Amps = No
Local CC = No
Computing Mu-X-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 13.574433471539
1 17.204450969295 5.132e-01
2 19.207226847508 1.868e-01
3 19.232441529934 2.146e-02
4 19.238732827840 7.756e-03
5 19.239722760367 1.061e-03
6 19.239555193332 3.201e-04
7 19.239577904834 5.971e-05
8 19.239585965148 1.900e-05
9 19.239584976166 5.233e-06
10 19.239584630326 1.675e-06
11 19.239584824313 4.943e-07
12 19.239585081043 1.250e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 3.466e-08
Computing L-X-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 2.367010589366
1 3.208144288437 2.913e-01
2 3.849665256557 1.342e-01
3 3.866968850811 2.623e-02
4 3.877043555145 1.332e-02
5 3.878253559009 4.193e-03
6 3.878180743620 1.152e-03
7 3.878220247872 3.556e-04
8 3.878218222836 1.230e-04
9 3.878211037093 4.638e-05
10 3.878210421791 1.530e-05
11 3.878211596483 3.123e-06
12 3.878212421576 1.116e-06
13 3.878212658289 2.742e-07
14 3.878212821347 1.295e-07
-----------------------------------------
Converged L-X-Perturbed Wfn to 5.372e-08
Computing Mu-Y-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 11.307782212968
1 13.363049294130 3.562e-01
2 14.263469159365 1.108e-01
3 14.307425636680 2.023e-02
4 14.312439805047 6.068e-03
5 14.313082662232 9.862e-04
6 14.313017090278 2.714e-04
7 14.313041397221 5.632e-05
8 14.313046211931 1.694e-05
9 14.313046135713 4.472e-06
10 14.313046208803 1.582e-06
11 14.313046351993 3.819e-07
12 14.313046493116 1.250e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 3.071e-08
Computing L-Y-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 6.552573255966
1 8.664366973291 4.242e-01
2 9.965301891240 1.853e-01
3 10.032988693210 5.629e-02
4 10.067975376818 2.403e-02
5 10.069581320239 5.163e-03
6 10.069362751077 1.201e-03
7 10.069427404711 3.643e-04
8 10.069424169062 8.416e-05
9 10.069424128549 2.932e-05
10 10.069422803301 1.164e-05
11 10.069423818561 2.847e-06
12 10.069424365048 1.156e-06
13 10.069424583180 3.432e-07
14 10.069424734267 1.458e-07
-----------------------------------------
Converged L-Y-Perturbed Wfn to 5.172e-08
Computing Mu-Z-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 11.468990101449
1 14.131046915870 3.827e-01
2 15.205642529778 1.142e-01
3 15.217651479102 1.424e-02
4 15.221883246206 6.107e-03
5 15.222272692135 6.199e-04
6 15.222234390029 2.002e-04
7 15.222239439007 4.382e-05
8 15.222240476413 1.441e-05
9 15.222239954065 3.446e-06
10 15.222239839543 1.024e-06
11 15.222239944782 1.995e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 4.909e-08
Computing L-Z-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 6.509524634970
1 8.560864760255 4.254e-01
2 9.866122204074 1.782e-01
3 9.908272321339 3.286e-02
4 9.921527698660 1.466e-02
5 9.923298685427 4.742e-03
6 9.922877563910 1.876e-03
7 9.923015025099 4.362e-04
8 9.923031335686 1.319e-04
9 9.923024738810 4.191e-05
10 9.923024997716 1.808e-05
11 9.923026053731 4.989e-06
12 9.923027472663 1.665e-06
13 9.923027819295 5.291e-07
14 9.923027960026 1.744e-07
-----------------------------------------
Converged L-Z-Perturbed Wfn to 6.316e-08
Computing 1/2 <<Mu;L>>_(0.077) tensor.
Computing Mu-X-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 15.766566154964
1 20.609872289975 6.828e-01
2 23.925584948605 2.896e-01
3 23.984420464346 4.083e-02
4 24.004692643794 1.775e-02
5 24.008136810661 2.816e-03
6 24.007361326898 1.014e-03
7 24.007438432267 2.711e-04
8 24.007475932341 1.163e-04
9 24.007460939201 4.623e-05
10 24.007455606803 1.778e-05
11 24.007459294725 4.835e-06
12 24.007463210912 1.288e-06
13 24.007464315107 4.618e-07
14 24.007464435604 1.521e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 6.243e-08
Computing L*-X-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 2.065593587945
1 2.706025803105 2.220e-01
2 3.097240910138 8.822e-02
3 3.103373816108 1.235e-02
4 3.105879920667 5.150e-03
5 3.106023205415 1.207e-03
6 3.106000910955 2.919e-04
7 3.106006583360 6.486e-05
8 3.106005793535 1.915e-05
9 3.106005220165 5.346e-06
10 3.106005072122 1.808e-06
11 3.106005213567 2.758e-07
-----------------------------------------
Converged L*-X-Perturbed Wfn to 9.060e-08
Computing Mu-Y-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 13.064446596406
1 15.756792640121 4.627e-01
2 17.155127804524 1.669e-01
3 17.246645377164 3.604e-02
4 17.259369007724 1.292e-02
5 17.261446160274 2.455e-03
6 17.261136914690 7.916e-04
7 17.261219808499 1.984e-04
8 17.261239824091 6.972e-05
9 17.261237674349 2.517e-05
10 17.261237811495 1.146e-05
11 17.261238712989 3.299e-06
12 17.261240146323 1.218e-06
13 17.261240311118 4.069e-07
14 17.261240365028 1.573e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 6.049e-08
Computing L*-Y-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 5.760022359589
1 7.388833814035 3.252e-01
2 8.206044364214 1.201e-01
3 8.226324000141 2.541e-02
4 8.233975615801 8.986e-03
5 8.234064790874 1.531e-03
6 8.233993240592 3.239e-04
7 8.234003101095 7.963e-05
8 8.234002130726 1.745e-05
9 8.234002008605 4.253e-06
10 8.234001859807 1.468e-06
11 8.234002012553 2.626e-07
-----------------------------------------
Converged L*-Y-Perturbed Wfn to 8.697e-08
Computing Mu-Z-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 13.102208211883
1 16.554511340638 4.951e-01
2 18.222861877454 1.706e-01
3 18.249543309465 2.643e-02
4 18.262163239893 1.314e-02
5 18.263510972779 1.611e-03
6 18.263365048300 6.496e-04
7 18.263383954619 1.971e-04
8 18.263388978887 7.380e-05
9 18.263384896390 2.038e-05
10 18.263384241587 7.035e-06
11 18.263385068549 1.490e-06
12 18.263385607750 4.124e-07
13 18.263385752964 1.270e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 5.323e-08
Computing L*-Z-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 5.700685591136
1 7.274694927312 3.265e-01
2 8.091661440316 1.184e-01
3 8.108756943626 1.671e-02
4 8.112465419676 6.151e-03
5 8.112767917158 1.389e-03
6 8.112663899940 4.809e-04
7 8.112684430156 8.746e-05
8 8.112685669235 2.328e-05
9 8.112685071361 5.370e-06
10 8.112685040009 1.934e-06
11 8.112685194800 4.451e-07
12 8.112685307839 1.283e-07
-----------------------------------------
Converged L*-Z-Perturbed Wfn to 3.427e-08
Computing 1/2 <<Mu;L*>>_(0.077) tensor.
CC2 Optical Rotation Tensor (Length Gauge):
-------------------------------------------------------------------------
Evaluated at omega = 0.077357 E_h (589.00 nm, 2.105 eV, 16977.95 cm-1)
-------------------------------------------------------------------------
0 1 2
0 -0.106994044953075 0.139628485140117 0.035529721426481
1 0.005877555347103 -0.058445053594830 0.151235614468027
2 0.185592576571117 -0.195843494957944 0.148163398436369
Specific rotation using length-gauge electric-dipole Rosenfeld tensor.
[alpha]_(0.077) = -49.62389 deg/[dm (g/cm^3)]
Computing Mu-X-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 12.983308958042
1 16.315271786568 4.718e-01
2 18.045325927293 1.642e-01
3 18.065443773173 1.790e-02
4 18.070037687778 6.137e-03
5 18.070732678342 8.105e-04
6 18.070624975782 2.340e-04
7 18.070641346887 4.053e-05
8 18.070646597998 1.200e-05
9 18.070646147914 2.912e-06
10 18.070646014585 8.310e-07
11 18.070646107188 2.377e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 6.244e-08
Computing L-X-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 2.487109517875
1 3.416068950683 3.218e-01
2 4.188183499097 1.568e-01
3 4.214314305793 3.512e-02
4 4.231703925951 1.933e-02
5 4.234523442560 6.904e-03
6 4.234485934821 2.028e-03
7 4.234582887886 7.102e-04
8 4.234582800914 2.645e-04
9 4.234563669758 1.094e-04
10 4.234563016991 3.562e-05
11 4.234565555635 8.357e-06
12 4.234567686751 3.045e-06
13 4.234568391156 8.271e-07
14 4.234568927928 4.135e-07
15 4.234569129362 1.888e-07
16 4.234569259809 1.093e-07
-----------------------------------------
Converged L-X-Perturbed Wfn to 3.335e-08
Computing Mu-Y-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 10.830136250634
1 12.725881359420 3.295e-01
2 13.516277909721 9.814e-02
3 13.551887215501 1.713e-02
4 13.555760055010 4.893e-03
5 13.556215761653 7.613e-04
6 13.556174211604 2.001e-04
7 13.556191086365 3.929e-05
8 13.556194180486 1.130e-05
9 13.556194163988 2.748e-06
10 13.556194212727 9.009e-07
11 13.556194298936 2.053e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 6.549e-08
Computing L-Y-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 6.865102128599
1 9.185572770979 4.678e-01
2 10.730796684103 2.180e-01
3 10.839235027590 7.640e-02
4 10.904201478930 3.565e-02
5 10.908559750028 8.470e-03
6 10.908341985941 2.052e-03
7 10.908491401532 6.691e-04
8 10.908485881011 1.606e-04
9 10.908487313688 6.367e-05
10 10.908483757002 2.668e-05
11 10.908485892902 7.498e-06
12 10.908486998438 3.190e-06
13 10.908487673657 1.035e-06
14 10.908488229405 4.686e-07
15 10.908488495971 1.860e-07
-----------------------------------------
Converged L-Y-Perturbed Wfn to 7.659e-08
Computing Mu-Z-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 11.017944411997
1 13.479488627777 3.542e-01
2 14.422673465847 1.013e-01
3 14.432301679449 1.193e-02
4 14.435401975332 4.889e-03
5 14.435671550165 4.742e-04
6 14.435645226092 1.439e-04
7 14.435648724638 2.866e-05
8 14.435649367231 9.004e-06
9 14.435649082853 2.067e-06
10 14.435649016946 5.889e-07
11 14.435649076747 1.130e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 2.713e-08
Computing L-Z-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 6.830077574976
1 9.088431354311 4.685e-01
2 10.642037117794 2.071e-01
3 10.701923419834 4.261e-02
4 10.723548203392 2.056e-02
5 10.727125991503 7.673e-03
6 10.726518212514 3.237e-03
7 10.726827836443 8.375e-04
8 10.726871171044 2.689e-04
9 10.726854040771 9.659e-05
10 10.726855392195 4.411e-05
11 10.726857385720 1.323e-05
12 10.726861360031 4.698e-06
13 10.726862217915 1.587e-06
14 10.726862618357 5.479e-07
15 10.726862695172 2.071e-07
16 10.726862757307 1.051e-07
-----------------------------------------
Converged L-Z-Perturbed Wfn to 4.726e-08
Computing 1/2 <<Mu;L>>_(0.128) tensor.
Computing Mu-X-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 16.660636995387
1 22.047967368662 7.595e-01
2 26.063121479811 3.412e-01
3 26.146989148610 5.263e-02
4 26.179852898492 2.452e-02
5 26.185506429108 4.190e-03
6 26.184120212012 1.636e-03
7 26.184256650160 5.174e-04
8 26.184328971031 2.481e-04
9 26.184289278015 1.080e-04
10 26.184276187456 4.277e-05
11 26.184287458426 1.148e-05
12 26.184298567244 3.326e-06
13 26.184301799790 1.298e-06
14 26.184302092932 4.796e-07
15 26.184301755033 2.177e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 8.191e-08
Computing L*-X-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 1.982655038986
1 2.572754759127 2.047e-01
2 2.911215868237 7.788e-02
3 2.915831337420 9.962e-03
4 2.917521900837 3.938e-03
5 2.917598198489 8.526e-04
6 2.917584699960 2.003e-04
7 2.917588189254 4.060e-05
8 2.917587651717 1.155e-05
9 2.917587370178 2.913e-06
10 2.917587281653 9.814e-07
11 2.917587357808 1.409e-07
-----------------------------------------
Converged L*-X-Perturbed Wfn to 4.468e-08
Computing Mu-Y-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 13.773954188950
1 16.746020719084 5.096e-01
2 18.392172470930 1.944e-01
3 18.513535881263 4.503e-02
4 18.532113575599 1.733e-02
5 18.535381412975 3.518e-03
6 18.534831585197 1.206e-03
7 18.534963964728 3.241e-04
8 18.534997322076 1.209e-04
9 18.534991315122 4.934e-05
10 18.534991151175 2.455e-05
11 18.534993089448 7.641e-06
12 18.534996654168 3.039e-06
13 18.534997074987 1.176e-06
14 18.534997209488 5.093e-07
15 18.534997024868 2.052e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 7.143e-08
Computing L*-Y-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 5.539853193309
1 7.046032747114 3.004e-01
2 7.758441965947 1.058e-01
3 7.772933083358 2.023e-02
4 7.777956875909 6.828e-03
5 7.777979256863 1.093e-03
6 7.777931342511 2.255e-04
7 7.777937453545 5.190e-05
8 7.777936757964 1.130e-05
9 7.777936676190 2.485e-06
10 7.777936591335 8.230e-07
11 7.777936680444 1.373e-07
-----------------------------------------
Converged L*-Y-Perturbed Wfn to 4.194e-08
Computing Mu-Z-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 13.750485231378
1 17.544460566586 5.440e-01
2 19.507687736713 1.978e-01
3 19.544380847623 3.353e-02
4 19.563691274215 1.760e-02
5 19.565845651276 2.360e-03
6 19.565598830927 1.036e-03
7 19.565631376357 3.534e-04
8 19.565640486903 1.383e-04
9 19.565631756634 4.112e-05
10 19.565630629984 1.528e-05
11 19.565632602899 3.587e-06
12 19.565634034382 1.208e-06
13 19.565634453558 5.468e-07
14 19.565634576987 2.716e-07
15 19.565634539063 1.167e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 4.324e-08
Computing L*-Z-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 5.477044678314
1 6.930359746046 3.016e-01
2 7.641860540459 1.048e-01
3 7.655113983426 1.376e-02
4 7.657684153193 4.806e-03
5 7.657866415703 9.818e-04
6 7.657800210027 3.284e-04
7 7.657812552000 5.598e-05
8 7.657813087779 1.444e-05
9 7.657812779639 3.061e-06
10 7.657812754854 1.037e-06
11 7.657812842316 2.269e-07
-----------------------------------------
Converged L*-Z-Perturbed Wfn to 6.295e-08
Computing 1/2 <<Mu;L*>>_(0.128) tensor.
CC2 Optical Rotation Tensor (Length Gauge):
-------------------------------------------------------------------------
Evaluated at omega = 0.128348 E_h (355.00 nm, 3.493 eV, 28169.04 cm-1)
-------------------------------------------------------------------------
0 1 2
0 -0.182570313299469 0.243049083418174 0.066663110980224
1 0.010551161828576 -0.100392448911160 0.251292843782257
2 0.311856191274804 -0.328489280666939 0.252646108396192
Specific rotation using length-gauge electric-dipole Rosenfeld tensor.
[alpha]_(0.128) = -144.48519 deg/[dm (g/cm^3)]
------------------------------------------
CC2 Length-Gauge Optical Rotation
------------------------------------------
Omega alpha
E_h nm deg/[dm (g/cm^3)]
----- ------ ------------------
0.077 589.00 -49.62389
0.128 355.00 -144.48519
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:35:18 2008
user time = 4.55 seconds = 0.08 minutes
system time = 3.68 seconds = 0.06 minutes
total time = 8 seconds = 0.13 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:35:18 2008
Total PSI3 wall time 12 seconds = 0.20 minutes
******************************************************************************
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