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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:10 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a RHF 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 18:34:10 2008
--------------
INPUT
--------------
LABEL = cc-pVDZ/CC2 HOF dynamic polarizabilities
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 1.8330342
3 1.7860537 0.0000000 -0.4123430
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.833034208922
FLUORINE 1.786053660900 0.000000000000 -0.412342977945
-Rotational constants (cm-1) :
A = 20.68749 B = 1.92124 C = 1.75798
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.947809457408 -0.132934425181 0.000000000000
HYDROGEN -1.513924046286 1.610489987673 0.000000000000
FLUORINE 0.878279174340 0.026485523618 0.000000000000
-SYMMETRY INFORMATION:
Computational point group is Cs
Number of irr. rep. = 2
Number of atoms = 3
Number of unique atoms = 3
-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 on unique center 3:
( (S ( 14710.00000000 0.00072100)
( 2207.00000000 0.00555300)
( 502.80000000 0.02826700)
( 142.60000000 0.10644400)
( 46.47000000 0.28681400)
( 16.70000000 0.44864100)
( 6.35600000 0.26476100)
( 1.31600000 0.01533300)
( 0.38970000 -0.00233200) )
(S ( 14710.00000000 -0.00016500)
( 2207.00000000 -0.00130800)
( 502.80000000 -0.00649500)
( 142.60000000 -0.02669100)
( 46.47000000 -0.07369000)
( 16.70000000 -0.17077600)
( 6.35600000 -0.11232700)
( 1.31600000 0.56281400)
( 0.38970000 0.56877800) )
(S ( 0.38970000 1.00000000) )
(P ( 22.67000000 0.04487800)
( 4.97700000 0.23571800)
( 1.34700000 0.50852100)
( 0.34710000 0.45812000) )
(P ( 0.34710000 1.00000000) )
(D ( 1.64000000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 15
Number of primitives = 56
Number of AO = 35
Number of SO = 33
Irrep Number of SO
----- ------------
1 24
2 9
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.947809457408 -0.132934425181 0.000000000000
HYDROGEN -1.513924046286 1.610489987673 0.000000000000
FLUORINE 0.878279174340 0.026485523618 0.000000000000
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.947809457408 -0.132934425181 0.000000000000
HYDROGEN -1.513924046286 1.610489987673 0.000000000000
FLUORINE 0.878279174340 0.026485523618 0.000000000000
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.501559201248 -0.070345873415 0.000000000000
HYDROGEN -0.801134162008 0.852234661219 0.000000000000
FLUORINE 0.464765357331 0.014015536527 0.000000000000
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.947809457408 -0.132934425181 0.000000000000
HYDROGEN -1.513924046286 1.610489987673 0.000000000000
FLUORINE 0.878279174340 0.026485523618 0.000000000000
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 46.780362058346
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9700000 0.0000000
3 0.9700000 1.5182598 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 18:34:10 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:10 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = cc-pVDZ/CC2 HOF dynamic polarizabilities
Number of atoms = 3
Number of atomic orbitals = 35
Number of symmetry orbitals = 33
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = Cs
Number of irreps = 2
Wrote 78700 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:10 2008
user time = 0.35 seconds = 0.01 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 18:34:10 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
I think the multiplicity is 1.
If this is wrong, please specify the MULTP keyword
label = cc-pVDZ/CC2 HOF dynamic polarizabilities
wfn = CC2
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = RESPONSE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 46.7803620583460
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 955040 bytes of core
The lowest eigenvalue of the overlap matrix was 7.808026e-03
Using core guess to determine occupations
Symmetry block: Ap App
DOCC: 7 2
SOCC: 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 56469 integrals to file92
iter total energy delta E delta P diiser
1 -159.8990388627 2.066794e+02 0.000000e+00 0.000000e+00
2 -164.6751743887 4.776136e+00 9.788393e-02 1.052868e+00
3 -174.2204884191 9.545314e+00 4.477834e-02 1.416372e+00
4 -174.3848290279 1.643406e-01 3.779393e-03 1.547022e-01
5 -174.4175999775 3.277095e-02 2.127988e-03 7.189663e-02
6 -174.4183478159 7.478384e-04 4.014430e-04 8.046129e-03
7 -174.4184225818 7.476587e-05 1.053924e-04 3.540408e-03
8 -174.4184323371 9.755381e-06 3.940217e-05 1.372626e-03
9 -174.4184329483 6.111990e-07 1.217883e-05 2.309366e-04
10 -174.4184329961 4.771681e-08 3.288085e-06 7.756808e-05
11 -174.4184330015 5.459071e-09 1.373328e-06 2.554358e-05
12 -174.4184330016 9.302425e-11 1.863302e-07 2.766448e-06
13 -174.4184330016 2.046363e-12 3.045374e-08 5.715808e-07
14 -174.4184330016 2.842171e-14 7.274995e-09 1.290897e-07
15 -174.4184330016 3.410605e-13 1.082209e-09 2.486282e-08
16 -174.4184330016 -1.989520e-13 4.325501e-10 7.995741e-09
17 -174.4184330016 2.842171e-13 6.643800e-11 1.232199e-09
Orbital energies (a.u.):
Doubly occupied orbitals
1Ap -26.330356 2Ap -20.627725 3Ap -2.082395
4Ap -1.191294 5Ap -0.971697 1App -0.924953
6Ap -0.850985 7Ap -0.460395 2App -0.380150
Unoccupied orbitals
8Ap 0.192183 9Ap 0.648601 10Ap 0.823611
3App 1.119958 11Ap 1.143363 12Ap 1.228844
13Ap 1.367723 14Ap 1.461132 4App 1.471205
5App 1.535571 15Ap 1.667967 16Ap 1.769476
17Ap 2.310638 18Ap 2.700605 6App 2.776264
19Ap 3.034541 7App 3.108650 20Ap 3.654401
21Ap 3.975079 8App 4.008294 22Ap 4.151683
9App 4.827587 23Ap 4.882340 24Ap 5.266361
* SCF total energy = -174.418433001620
kinetic energy = 177.057876153773
nuc. attr. energy = -511.815568474870
elec. rep. energy = 160.339259319478
potential energy = -351.476309155392
virial theorem = 2.015132822298
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:10 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:10 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 = 2
Number of SOs = 33
Number of MOs = 33
Number of active MOs = 33
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
Ap 24 0 7 0 17 0
App 9 0 2 0 7 0
Nuclear Rep. energy (chkpt) = 46.78036205834604
SCF energy (chkpt) = -174.41843300161963
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = 0.000000000000000
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 18:34:11 2008
user time = 0.11 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 18:34:11 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 = 2
Number of MOs = 33
Number of active MOs = 33
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
Ap 24 0 7 0 17 0
App 9 0 2 0 7 0
Nuclear Rep. energy (chkpt) = 46.78036205834604
SCF energy (chkpt) = -174.41843300161963
Size of irrep 0 of <ab|cd> integrals: 0.114 (MW) / 0.914 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.057 (MW) / 0.453 (MB)
Total: 0.171 (MW) / 1.367 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.045 (MW) / 0.360 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.020 (MW) / 0.158 (MB)
Total: 0.065 (MW) / 0.518 (MB)
Size of irrep 0 of tijab amplitudes: 0.018 (MW) / 0.143 (MB)
Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.053 (MB)
Total: 0.025 (MW) / 0.197 (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 = -334.75769232109735
Two-electron (AA) energy = 47.26858977557109
Two-electron (BB) energy = 47.26858977557109
Two-electron (AB) energy = 66.29030748556070
Two-electron energy = 113.55889726113179
Frozen-core energy (transqt) = 0.00000000000000
Reference energy = -174.41843300161955
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:11 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:11 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 46.780362058346043
SCF energy (chkpt) = -174.418433001619633
Reference energy (file100) = -174.418433001619547
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 -0.356636240724449 0.000e+00 0.000000 0.000000 0.000000
1 -0.356563792994316 1.814e-02 0.004275 0.011894 0.011894
2 -0.357908437198154 4.538e-03 0.004855 0.013947 0.013947
3 -0.358105631697249 2.649e-03 0.005471 0.016723 0.016723
4 -0.358083328314916 1.020e-03 0.005718 0.018168 0.018168
5 -0.358082686607095 4.248e-04 0.005833 0.018902 0.018902
6 -0.358084019986553 6.450e-05 0.005837 0.018941 0.018941
7 -0.358084016494558 1.720e-05 0.005838 0.018948 0.018948
8 -0.358083998381239 4.378e-06 0.005838 0.018944 0.018944
9 -0.358083991164512 1.096e-06 0.005838 0.018945 0.018945
10 -0.358083990048634 2.215e-07 0.005838 0.018944 0.018944
11 -0.358083992540998 5.827e-08 0.005838 0.018944 0.018944
Iterations converged.
Largest TIA Amplitudes:
6 0 0.0155237548
5 0 -0.0060930436
7 17 0.0058282758
6 2 -0.0058186623
8 17 0.0047941812
6 9 -0.0047203692
3 1 0.0041618321
7 18 0.0040716182
4 9 -0.0040084251
6 1 -0.0039274634
Largest TIjAb Amplitudes:
8 8 17 17 -0.0309775811
6 6 2 2 -0.0284448761
8 8 18 18 -0.0206998082
7 7 18 18 -0.0200891509
7 8 17 17 -0.0186945250
8 7 17 17 -0.0186945250
6 6 0 0 -0.0184867535
7 8 18 18 0.0177215747
8 7 18 18 0.0177215747
4 4 6 6 -0.0167721228
SCF energy (chkpt) = -174.418433001619633
Reference energy (file100) = -174.418433001619547
MP2 correlation energy = -0.356636240724449
* MP2 total energy = -174.775069242343989
CC2 correlation energy = -0.358083992540998
* CC2 total energy = -174.776516994160545
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:12 2008
user time = 0.53 seconds = 0.01 minutes
system time = 0.24 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:12 2008
**************************
* *
* CCHBAR *
* *
**************************
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:13 2008
user time = 0.08 seconds = 0.00 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:13 2008
**************************
* CCLAMBDA *
**************************
Nuclear Rep. energy (chkpt) = 46.780362058346043
Reference (chkpt) = 0
SCF energy (chkpt) = -174.418433001619633
Reference energy (CC_INFO) = -174.418433001619547
CC2 energy (CC_INFO) = -0.358083992540998
Total CC2 energy (CC_INFO) = -174.776516994160545
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: Ap
Symmetry of left-hand eigenvector: Ap
Solving Lambda Equations
------------------------
Iter PseudoEnergy or Norm RMS
---- --------------------- --------
0 -0.358163763455800 0.000e+00
1 -0.358109752170305 5.948e-03
2 -0.357964639996920 8.374e-04
3 -0.357946752836528 5.893e-04
4 -0.357944447315457 2.526e-04
5 -0.357944748133671 8.987e-05
6 -0.357944311891315 1.995e-05
7 -0.357944209651331 3.708e-06
8 -0.357944202413939 8.806e-07
9 -0.357944207112525 2.164e-07
10 -0.357944208081902 7.381e-08
Largest LIA Amplitudes:
6 0 0.0126078767
5 0 -0.0052208623
7 17 0.0051024710
6 9 -0.0050287290
4 2 0.0044232982
4 9 -0.0042061548
8 17 0.0041847800
6 2 -0.0040979133
3 1 0.0037476760
6 1 -0.0031129513
Largest LIjAb Amplitudes:
8 8 17 17 -0.0309537175
6 6 2 2 -0.0282735624
8 8 18 18 -0.0206652713
7 7 18 18 -0.0200413449
7 8 17 17 -0.0186782371
8 7 17 17 -0.0186782371
6 6 0 0 -0.0182203071
7 8 18 18 0.0176903710
8 7 18 18 0.0176903710
4 4 6 6 -0.0167575189
Iterations converged.
Overlap <L|e^T> = 0.92825718345
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:13 2008
user time = 0.17 seconds = 0.00 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:13 2008
**************************
* *
* CCRESPONSE *
* *
**************************
Input parameters:
-----------------
Property = POLARIZABILITY
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 = Ap
Irrep Y = Ap
Irrep Z = App
Irrep RX = App
Irrep RY = App
Irrep RZ = Ap
Gauge = LENGTH
Applied field 0 = 0.050 E_h (911.27 nm, 1.361 eV, 10973.73 cm-1)
Applied field 1 = 0.100 E_h (455.63 nm, 2.721 eV, 21947.46 cm-1)
Analyze X2 Amps = No
Local CC = No
Computing Mu-X-Perturbed Wave Function (0.050 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.422383391111
1 5.434442521953 2.888e-01
2 6.268486344703 1.850e-01
3 6.448430248987 6.677e-02
4 6.492306858404 3.762e-02
5 6.496015031618 4.388e-03
6 6.495944732437 1.818e-03
7 6.495643010734 3.309e-04
8 6.495680638078 1.052e-04
9 6.495670445613 1.760e-05
10 6.495672296998 4.248e-06
11 6.495672348181 7.556e-07
12 6.495672494304 1.950e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 6.528e-08
Computing Mu-X-Perturbed Wave Function (-0.050 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.137450155741
1 5.012378523177 2.401e-01
2 5.656437906017 1.336e-01
3 5.737750499910 3.779e-02
4 5.749468697059 1.928e-02
5 5.751074809185 2.149e-03
6 5.750945600813 8.125e-04
7 5.750851373445 1.227e-04
8 5.750860303248 3.895e-05
9 5.750857476684 6.850e-06
10 5.750858091111 1.571e-06
11 5.750858180399 2.401e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 5.833e-08
Computing Mu-Y-Perturbed Wave Function (0.050 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.812682574394
1 6.008313577888 3.972e-01
2 7.366642816239 2.688e-01
3 7.598568471254 7.986e-02
4 7.680415405835 4.128e-02
5 7.685276015096 4.352e-03
6 7.687159617419 1.789e-03
7 7.686977805266 2.079e-04
8 7.687035427587 7.541e-05
9 7.687031679820 1.608e-05
10 7.687036138206 4.701e-06
11 7.687036242526 1.322e-06
12 7.687036561046 3.014e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 9.186e-08
Computing Mu-Y-Perturbed Wave Function (-0.050 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.414448489079
1 5.386192335902 3.134e-01
2 6.301629656246 1.852e-01
3 6.386184874908 4.431e-02
4 6.409749953302 2.099e-02
5 6.411553571124 2.176e-03
6 6.412178413298 8.180e-04
7 6.412111176979 9.082e-05
8 6.412126298506 2.991e-05
9 6.412125375350 5.920e-06
10 6.412126402425 1.534e-06
11 6.412126522352 4.090e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 8.754e-08
Computing Mu-Z-Perturbed Wave Function (0.050 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 2.544372822682
1 2.987248372285 1.930e-01
2 3.316302024504 1.357e-01
3 3.408170775648 7.312e-02
4 3.471288013289 4.544e-02
5 3.474183648553 8.029e-03
6 3.478239898428 3.745e-03
7 3.478248832449 4.523e-04
8 3.478282680404 1.498e-04
9 3.478289274913 3.397e-05
10 3.478290406406 1.399e-05
11 3.478291206819 3.137e-06
12 3.478292165578 8.182e-07
13 3.478292533730 2.880e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 7.884e-08
Computing Mu-Z-Perturbed Wave Function (-0.050 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 2.419841402063
1 2.807240800220 1.553e-01
2 3.056516905894 9.054e-02
3 3.083117453949 3.576e-02
4 3.095957793253 1.931e-02
5 3.096085080560 3.062e-03
6 3.096841254918 1.307e-03
7 3.096835175621 1.512e-04
8 3.096841509010 4.671e-05
9 3.096843500298 8.569e-06
10 3.096843890941 3.081e-06
11 3.096844296470 6.938e-07
12 3.096844490563 1.789e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 5.534e-08
Computing <<Mu;Mu>_(0.050) tensor.
CC2 Dipole Polarizability [(e^2 a0^2)/E_h]:
-------------------------------------------------------------------------
Evaluated at omega = 0.050000 E_h (911.27 nm, 1.361 eV, 10973.73 cm-1)
-------------------------------------------------------------------------
0 1 2
0 5.907930722108218 -1.952338912829173 0.000000000000000
1 -1.952839536239975 6.739991877052026 0.000000000000000
2 0.000000000000000 0.000000000000000 3.219925850658662
alpha_(0.050) = 15.867848449819 a.u.
Computing Mu-X-Perturbed Wave Function (0.100 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.585425117015
1 5.683442712223 3.220e-01
2 6.635472014147 2.235e-01
3 6.927129343796 9.442e-02
4 7.019939059999 5.585e-02
5 7.026486538793 6.784e-03
6 7.026796253293 2.955e-03
7 7.026181100083 5.873e-04
8 7.026268115866 1.850e-04
9 7.026245909833 3.057e-05
10 7.026249411474 7.635e-06
11 7.026249102735 1.487e-06
12 7.026249312341 3.937e-07
13 7.026249546906 1.358e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 5.488e-08
Computing Mu-X-Perturbed Wave Function (-0.100 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.011544706838
1 4.830582046330 2.217e-01
2 5.401835282043 1.159e-01
3 5.460249210458 2.980e-02
4 5.466608146946 1.443e-02
5 5.467752607388 1.588e-03
6 5.467647223245 5.756e-04
7 5.467589503568 7.930e-05
8 5.467594221147 2.482e-05
9 5.467592589301 4.496e-06
10 5.467592959369 1.015e-06
11 5.467593025518 1.459e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 3.433e-08
Computing Mu-Y-Perturbed Wave Function (0.100 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 5.050387118633
1 6.396387961362 4.557e-01
2 8.082121928144 3.325e-01
3 8.513589895896 1.158e-01
4 8.682954537094 6.189e-02
5 8.692310657173 6.596e-03
6 8.696104856369 2.841e-03
7 8.695775329864 3.396e-04
8 8.695903712591 1.292e-04
9 8.695894846199 2.880e-05
10 8.695905677468 8.999e-06
11 8.695905282768 2.594e-06
12 8.695905914597 6.098e-07
13 8.695906469773 1.922e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 8.558e-08
Computing Mu-Y-Perturbed Wave Function (-0.100 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.244987833644
1 5.131303996704 2.826e-01
2 5.899564721242 1.570e-01
3 5.955331005546 3.473e-02
4 5.968803906368 1.568e-02
5 5.970009698821 1.613e-03
6 5.970406605742 5.807e-04
7 5.970362986988 6.336e-05
8 5.970371473163 1.989e-05
9 5.970370956520 3.810e-06
10 5.970371503728 9.362e-07
11 5.970371587817 2.425e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 5.033e-08
Computing Mu-Z-Perturbed Wave Function (0.100 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 2.614115954598
1 3.092195815565 2.206e-01
2 3.459267193106 1.724e-01
3 3.649646702891 1.129e-01
4 3.822416885084 7.860e-02
5 3.839926038236 1.609e-02
6 3.853974173962 7.781e-03
7 3.854090588824 9.507e-04
8 3.854208023685 3.292e-04
9 3.854222328037 8.506e-05
10 3.854224515018 3.700e-05
11 3.854222144515 8.309e-06
12 3.854224944350 2.171e-06
13 3.854226347357 8.227e-07
14 3.854226798640 2.482e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 3.888e-08
Computing Mu-Z-Perturbed Wave Function (-0.100 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 2.363605876262
1 2.728481109949 1.418e-01
2 2.946835893774 7.612e-02
3 2.962538895122 2.652e-02
4 2.968982408030 1.358e-02
5 2.968984180009 2.078e-03
6 2.969381302304 8.540e-04
7 2.969375882444 9.663e-05
8 2.969379202187 2.900e-05
9 2.969380394559 4.919e-06
10 2.969380637344 1.636e-06
11 2.969380874901 3.647e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 9.357e-08
Computing <<Mu;Mu>_(0.100) tensor.
CC2 Dipole Polarizability [(e^2 a0^2)/E_h]:
-------------------------------------------------------------------------
Evaluated at omega = 0.100000 E_h (455.63 nm, 2.721 eV, 21947.46 cm-1)
-------------------------------------------------------------------------
0 1 2
0 6.024011218725025 -2.104022626694305 0.000000000000000
1 -2.105106410915897 7.006072677334547 0.000000000000000
2 0.000000000000000 0.000000000000000 3.339679493006304
alpha_(0.100) = 16.369763389066 a.u.
-------------------------------
CC2 Polarizability
-------------------------------
Omega alpha
E_h nm a.u.
----- ------ ----------------
0.050 911.27 15.86785
0.100 455.63 16.36976
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:19 2008
user time = 3.13 seconds = 0.05 minutes
system time = 2.85 seconds = 0.05 minutes
total time = 6 seconds = 0.10 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:20 2008
Total PSI3 wall time 10 seconds = 0.17 minutes
******************************************************************************
|
