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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:20 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 18:34:20 2008
--------------
INPUT
--------------
LABEL = cc-pVDZ/CC2 H2O2
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 2.6267191
3 1.7355675 0.0000000 -0.3784149
4 1.1156013 -1.3295218 3.0051340
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
OXYGEN 0.000000000000 0.000000000000 2.626719124125
HYDROGEN 1.735567509194 0.000000000000 -0.378414913863
HYDROGEN 1.115601290685 -1.329521846076 3.005134037987
-Rotational constants (cm-1) :
A = 10.61423 B = 0.97044 C = 0.91566
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -1.312218696095 -0.093235962587 -0.054730547952
OXYGEN 1.312218696095 -0.093235962587 0.054730547952
HYDROGEN -1.720870706405 1.479722385924 0.662345455220
HYDROGEN 1.720870706405 1.479722385924 -0.662345455220
-SYMMETRY INFORMATION:
Computational point group is C2
Number of irr. rep. = 2
Number of atoms = 4
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 = 18
Number of primitives = 31
Number of AO = 40
Number of SO = 38
Irrep Number of SO
----- ------------
1 19
2 19
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.054730547952 1.312218696095 -0.093235962587
HYDROGEN 0.662345455220 -1.720870706405 1.479722385924
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.054730547952 -1.312218696095 -0.093235962587
OXYGEN 0.054730547952 1.312218696095 -0.093235962587
HYDROGEN 0.662345455220 -1.720870706405 1.479722385924
HYDROGEN -0.662345455220 1.720870706405 1.479722385924
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.028962160801 -0.694396279686 -0.049338350190
OXYGEN 0.028962160801 0.694396279686 -0.049338350190
HYDROGEN 0.350498145881 -0.910645626300 0.783035421467
HYDROGEN -0.350498145881 0.910645626300 0.783035421467
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.054730547952 -1.312218696095 -0.093235962587
OXYGEN 0.054730547952 1.312218696095 -0.093235962587
HYDROGEN 0.662345455220 -1.720870706405 1.479722385924
HYDROGEN -0.662345455220 1.720870706405 1.479722385924
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 38.253971301900
-The Interatomic Distances in angstroms:
1 2 3 4
1 0.0000000
2 1.3900000 0.0000000
3 0.9400000 1.8364071 0.0000000
4 1.8364071 0.9400000 1.9515372 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 18:34:20 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 18:34:20 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 H2O2
Number of atoms = 4
Number of atomic orbitals = 40
Number of symmetry orbitals = 38
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2
Number of irreps = 2
Wrote 117739 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:20 2008
user time = 0.33 seconds = 0.01 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 18:34:20 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 H2O2
wfn = CC2
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = RESPONSE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 38.2539713019000
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 1158320 bytes of core
The lowest eigenvalue of the overlap matrix was 1.125871e-02
Using core guess to determine occupations
Symmetry block: A B
DOCC: 5 4
SOCC: 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 61814 integrals to file92
iter total energy delta E delta P diiser
1 -139.2051688985 1.774591e+02 0.000000e+00 0.000000e+00
2 -142.5996156326 3.394447e+00 8.799292e-02 7.929146e-01
3 -150.6921109097 8.092495e+00 5.181959e-02 8.155470e-01
4 -150.7717316564 7.962075e-02 2.737874e-03 7.699394e-02
5 -150.7777446899 6.013034e-03 8.081360e-04 2.059072e-02
6 -150.7790241373 1.279447e-03 4.358613e-04 1.142215e-02
7 -150.7791728842 1.487469e-04 1.464373e-04 3.200743e-03
8 -150.7791823758 9.491599e-06 3.802266e-05 9.307000e-04
9 -150.7791838295 1.453721e-06 1.875673e-05 4.057770e-04
10 -150.7791838652 3.570466e-08 2.748333e-06 6.141098e-05
11 -150.7791838677 2.422837e-09 5.220362e-07 1.701163e-05
12 -150.7791838679 2.479510e-10 1.914441e-07 5.399273e-06
13 -150.7791838679 1.122658e-11 4.113893e-08 9.476617e-07
14 -150.7791838679 5.400125e-13 9.914900e-09 1.772195e-07
15 -150.7791838679 1.989520e-13 2.589611e-09 5.208637e-08
16 -150.7791838679 2.842171e-14 9.862778e-10 2.339295e-08
17 -150.7791838679 -2.842171e-14 4.875879e-10 8.468442e-09
18 -150.7791838679 -3.694822e-13 1.593852e-10 3.022205e-09
19 -150.7791838679 3.979039e-13 2.307471e-11 5.557191e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A -20.619349 1B -20.619013 2A -1.507787
2B -1.207608 3A -0.772079 3B -0.669171
4A -0.610850 4B -0.534579 5A -0.457771
Unoccupied orbitals
6A 0.170058 5B 0.207922 6B 0.357579
7A 0.826680 7B 0.851681 8A 1.130818
8B 1.137986 9B 1.173859 9A 1.187142
10A 1.286565 10B 1.298497 11A 1.497098
12A 1.540883 11B 1.559287 12B 1.733951
13A 1.913157 13B 2.037507 14A 2.460010
14B 2.503912 15B 2.672803 15A 2.821554
16A 2.932536 17A 3.274207 16B 3.309357
18A 3.503492 17B 3.609638 18B 3.917634
19A 4.000575 19B 4.287100
* SCF total energy = -150.779183867918
kinetic energy = 150.895990031140
nuc. attr. energy = -434.965887712087
elec. rep. energy = 133.290713813028
potential energy = -301.675173899059
virial theorem = 2.000774683615
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:21 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:21 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 = 38
Number of MOs = 38
Number of active MOs = 36
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 19 1 4 0 14 0
B 19 1 3 0 15 0
Nuclear Rep. energy (chkpt) = 38.25397130190001
SCF energy (chkpt) = -150.77918386791822
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -132.274849316732002
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 18:34:21 2008
user time = 0.19 seconds = 0.00 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:21 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 = 38
Number of active MOs = 36
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 19 1 4 0 14 0
B 19 1 3 0 15 0
Nuclear Rep. energy (chkpt) = 38.25397130190001
SCF energy (chkpt) = -150.77918386791822
Size of irrep 0 of <ab|cd> integrals: 0.177 (MW) / 1.418 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.176 (MW) / 1.411 (MB)
Total: 0.354 (MW) / 2.829 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.043 (MW) / 0.340 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.043 (MW) / 0.343 (MB)
Total: 0.085 (MW) / 0.683 (MB)
Size of irrep 0 of tijab amplitudes: 0.011 (MW) / 0.084 (MB)
Size of irrep 1 of tijab amplitudes: 0.010 (MW) / 0.081 (MB)
Total: 0.021 (MW) / 0.165 (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 = -101.99692289309765
Two-electron (AA) energy = 19.05943605578139
Two-electron (BB) energy = 19.05943605578139
Two-electron (AB) energy = 26.17918098423029
Two-electron energy = 45.23861704001168
Frozen-core energy (transqt) = -132.27484931673200
Reference energy = -150.77918386791796
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:21 2008
user time = 0.06 seconds = 0.00 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:21 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 38.253971301900009
SCF energy (chkpt) = -150.779183867918221
Reference energy (file100) = -150.779183867917965
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 -0.380256292606979 0.000e+00 0.000000 0.000000 0.000000
1 -0.380254789919060 2.350e-02 0.006281 0.014957 0.014957
2 -0.382926525420664 6.976e-03 0.007604 0.017580 0.017580
3 -0.383312053055610 2.742e-03 0.008393 0.018848 0.018848
4 -0.383283481359417 9.595e-04 0.008568 0.018859 0.018859
5 -0.383286611149548 3.462e-04 0.008637 0.018841 0.018841
6 -0.383290091556132 9.323e-05 0.008642 0.018836 0.018836
7 -0.383289918217788 3.248e-05 0.008643 0.018835 0.018835
8 -0.383289779430228 1.255e-05 0.008643 0.018835 0.018835
9 -0.383289809315701 3.458e-06 0.008643 0.018835 0.018835
10 -0.383289812292166 1.544e-06 0.008643 0.018835 0.018835
11 -0.383289822342752 4.659e-07 0.008643 0.018835 0.018835
12 -0.383289826378732 1.935e-07 0.008643 0.018835 0.018835
13 -0.383289826851956 7.060e-08 0.008643 0.018835 0.018835
Iterations converged.
Largest TIA Amplitudes:
5 14 0.0109554444
6 14 0.0098594037
2 7 0.0085098671
2 9 0.0082148264
2 4 0.0076053308
5 17 0.0075277191
1 0 0.0069350374
1 8 0.0069268895
1 3 -0.0063772894
2 3 0.0057368764
Largest TIjAb Amplitudes:
2 2 15 15 -0.0557781482
1 1 15 15 -0.0278636303
1 2 15 15 0.0272969951
2 1 15 15 0.0272969951
2 2 14 15 -0.0270427197
2 2 15 14 -0.0270427197
3 3 17 17 -0.0218529028
2 3 15 17 0.0214876755
3 2 17 15 0.0214876755
2 6 15 2 0.0208245639
SCF energy (chkpt) = -150.779183867918221
Reference energy (file100) = -150.779183867917965
MP2 correlation energy = -0.380256292606979
* MP2 total energy = -151.159440160524952
CC2 correlation energy = -0.383289826851956
* CC2 total energy = -151.162473694769915
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:23 2008
user time = 0.58 seconds = 0.01 minutes
system time = 0.32 seconds = 0.01 minutes
total time = 2 seconds = 0.03 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:23 2008
**************************
* *
* CCHBAR *
* *
**************************
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:23 2008
user time = 0.06 seconds = 0.00 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:23 2008
**************************
* CCLAMBDA *
**************************
Nuclear Rep. energy (chkpt) = 38.253971301900009
Reference (chkpt) = 0
SCF energy (chkpt) = -150.779183867918221
Reference energy (CC_INFO) = -150.779183867917965
CC2 energy (CC_INFO) = -0.383289826851956
Total CC2 energy (CC_INFO) = -151.162473694769915
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 -0.383295383456504 0.000e+00
1 -0.383120308548884 1.686e-03
2 -0.383118976808662 4.354e-04
3 -0.383116144204702 2.067e-04
4 -0.383115567793910 6.283e-05
5 -0.383115045749135 2.959e-05
6 -0.383114929605580 9.670e-06
7 -0.383114940413270 3.957e-06
8 -0.383114955096301 1.278e-06
9 -0.383114958775753 5.372e-07
10 -0.383114959425668 1.690e-07
11 -0.383114958910072 6.804e-08
Largest LIA Amplitudes:
5 14 0.0106325405
6 14 0.0091021008
2 7 0.0085623557
2 9 0.0085246828
2 4 0.0077474262
5 17 0.0076075567
1 8 0.0069597308
1 3 -0.0064431888
1 0 0.0061242814
2 3 0.0058807056
Largest LIjAb Amplitudes:
2 2 15 15 -0.0557451594
1 1 15 15 -0.0278670139
1 2 15 15 0.0272995576
2 1 15 15 0.0272995576
2 2 14 15 -0.0269849964
2 2 15 14 -0.0269849964
3 3 17 17 -0.0218489160
2 3 15 17 0.0214821717
3 2 17 15 0.0214821717
2 6 15 2 0.0208269366
Iterations converged.
Overlap <L|e^T> = 0.89784270713
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:23 2008
user time = 0.15 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 18:34:23 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 = B
Irrep Y = B
Irrep Z = A
Irrep RX = B
Irrep RY = B
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 3.911791224205
1 4.613769144895 2.257e-01
2 5.113168503401 1.138e-01
3 5.143714364716 2.620e-02
4 5.146493662200 1.019e-02
5 5.147115301565 2.218e-03
6 5.147300397305 9.014e-04
7 5.147269929532 2.840e-04
8 5.147255702070 1.124e-04
9 5.147246671646 4.001e-05
10 5.147247074585 1.760e-05
11 5.147248779988 4.034e-06
12 5.147249800333 9.263e-07
13 5.147250207296 3.213e-07
14 5.147250392995 1.324e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 3.897e-08
Computing L-X-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.921143280266
1 6.114486808394 3.509e-01
2 7.283882384031 2.275e-01
3 7.457045938218 6.969e-02
4 7.506317454238 3.985e-02
5 7.519395374467 1.221e-02
6 7.522262954784 7.588e-03
7 7.522890912023 2.879e-03
8 7.523088345586 1.505e-03
9 7.523039179091 6.229e-04
10 7.523096392899 2.284e-04
11 7.523143196089 6.314e-05
12 7.523180265542 2.566e-05
13 7.523197295162 1.069e-05
14 7.523205568815 5.801e-06
15 7.523209813878 2.690e-06
16 7.523213076916 1.307e-06
17 7.523213600779 2.926e-07
18 7.523213887671 1.122e-07
-----------------------------------------
Converged L-X-Perturbed Wfn to 5.616e-08
Computing Mu-Y-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 8.739052360079
1 10.554580949738 3.961e-01
2 12.100271034743 2.073e-01
3 12.317070390467 5.074e-02
4 12.324110995528 1.467e-02
5 12.328736923905 3.628e-03
6 12.328491378494 1.626e-03
7 12.328269608135 4.915e-04
8 12.328408443375 2.224e-04
9 12.328381115167 6.448e-05
10 12.328387225489 1.928e-05
11 12.328389567054 6.521e-06
12 12.328392591223 2.203e-06
13 12.328393676622 5.431e-07
14 12.328393998859 1.473e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 5.598e-08
Computing L-Y-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 0.268565204244
1 0.355373877155 9.769e-02
2 0.449157922631 6.599e-02
3 0.461505985699 2.013e-02
4 0.466203785373 1.095e-02
5 0.466870876182 2.694e-03
6 0.466801166847 1.642e-03
7 0.466898278953 8.472e-04
8 0.466900807150 2.775e-04
9 0.466898634779 8.118e-05
10 0.466900025394 4.289e-05
11 0.466900973846 1.074e-05
12 0.466901583169 4.989e-06
13 0.466901759647 1.400e-06
14 0.466902042760 7.787e-07
15 0.466902195827 2.654e-07
-----------------------------------------
Converged L-Y-Perturbed Wfn to 9.366e-08
Computing Mu-Z-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 6.035220499917
1 7.203430060153 3.036e-01
2 8.082454209572 1.437e-01
3 8.136575450267 2.983e-02
4 8.138125855678 1.036e-02
5 8.139236803963 2.346e-03
6 8.139489438334 1.024e-03
7 8.139432623850 2.591e-04
8 8.139428416522 1.022e-04
9 8.139424013686 2.475e-05
10 8.139426128852 7.449e-06
11 8.139426946828 2.414e-06
12 8.139427497466 7.302e-07
13 8.139427710723 2.172e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 7.344e-08
Computing L-Z-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.333764478194
1 5.296519985975 3.172e-01
2 6.231001288008 2.287e-01
3 6.496507708491 9.756e-02
4 6.601902885163 5.559e-02
5 6.615164224376 1.513e-02
6 6.618869580356 8.529e-03
7 6.618879587024 2.377e-03
8 6.618572624973 9.321e-04
9 6.618465278855 3.594e-04
10 6.618442476191 1.658e-04
11 6.618451878804 6.184e-05
12 6.618467532206 2.133e-05
13 6.618475973390 8.629e-06
14 6.618483572323 4.974e-06
15 6.618489271392 2.048e-06
16 6.618492301775 9.175e-07
17 6.618493227245 2.370e-07
-----------------------------------------
Converged L-Z-Perturbed Wfn to 6.773e-08
Computing 1/2 <<Mu;L>>_(0.077) tensor.
Computing Mu-X-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.320347615622
1 5.216589406567 3.042e-01
2 6.047286952704 1.862e-01
3 6.152296121255 5.766e-02
4 6.178938471508 2.852e-02
5 6.183400478351 9.475e-03
6 6.185096010849 4.978e-03
7 6.184923509647 2.247e-03
8 6.184839971469 1.082e-03
9 6.184699871937 5.298e-04
10 6.184739242288 2.368e-04
11 6.184765255592 5.076e-05
12 6.184783861532 1.685e-05
13 6.184792289479 7.676e-06
14 6.184797444291 3.901e-06
15 6.184799612530 1.367e-06
16 6.184800320522 5.576e-07
17 6.184800410522 1.499e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 6.096e-08
Computing L*-X-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.449901870701
1 5.384853150426 2.600e-01
2 6.093256292731 1.391e-01
3 6.135843835853 3.108e-02
4 6.144351846683 1.469e-02
5 6.146449528168 3.194e-03
6 6.146781534338 1.675e-03
7 6.146796139698 4.761e-04
8 6.146806329542 1.707e-04
9 6.146795361397 6.136e-05
10 6.146800333512 1.866e-05
11 6.146804181735 4.490e-06
12 6.146806543386 1.400e-06
13 6.146807652491 5.312e-07
14 6.146807992378 2.082e-07
-----------------------------------------
Converged L*-X-Perturbed Wfn to 7.572e-08
Computing Mu-Y-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 10.101783934880
1 12.522496444463 5.259e-01
2 14.976634925470 3.218e-01
3 15.539264835649 9.649e-02
4 15.580001939804 3.634e-02
5 15.598982905914 1.230e-02
6 15.599257151103 6.827e-03
7 15.597718260351 3.037e-03
8 15.599367269616 1.628e-03
9 15.599044169576 6.245e-04
10 15.599103115235 2.964e-04
11 15.599125627404 1.117e-04
12 15.599194406727 3.321e-05
13 15.599223305582 8.629e-06
14 15.599235054661 3.724e-06
15 15.599239648265 1.693e-06
16 15.599240540031 6.609e-07
17 15.599239973293 2.132e-07
18 15.599239864979 1.061e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 3.538e-08
Computing L*-Y-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 0.242118143531
1 0.310542644747 7.164e-02
2 0.365198214356 3.954e-02
3 0.367357175719 8.264e-03
4 0.368119602368 3.807e-03
5 0.368198366383 5.586e-04
6 0.368184010489 2.548e-04
7 0.368187271502 9.114e-05
8 0.368187103600 3.556e-05
9 0.368186980132 7.880e-06
10 0.368187108640 3.039e-06
11 0.368187213538 7.148e-07
12 0.368187259534 2.693e-07
-----------------------------------------
Converged L*-Y-Perturbed Wfn to 3.549e-08
Computing Mu-Z-Perturbed Wave Function (0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 6.821161023324
1 8.349288135915 4.037e-01
2 9.783176719978 2.271e-01
3 9.931956860111 5.931e-02
4 9.951292720023 2.642e-02
5 9.956871737616 7.970e-03
6 9.958274354456 4.187e-03
7 9.958050615425 1.433e-03
8 9.958083078798 6.311e-04
9 9.958055877875 1.750e-04
10 9.958081128434 6.638e-05
11 9.958084028200 3.195e-05
12 9.958088785822 1.455e-05
13 9.958091085600 7.828e-06
14 9.958093665521 3.705e-06
15 9.958095222040 1.468e-06
16 9.958095765580 6.359e-07
17 9.958095836291 2.878e-07
18 9.958095781788 1.575e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 6.046e-08
Computing L*-Z-Perturbed Wave Function (-0.077 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 3.974038513589
1 4.741443802326 2.312e-01
2 5.312769299749 1.345e-01
3 5.367745232050 3.797e-02
4 5.383236286534 1.742e-02
5 5.384021326913 3.055e-03
6 5.384258795847 1.514e-03
7 5.384210795086 3.426e-04
8 5.384188817113 1.023e-04
9 5.384178244352 2.823e-05
10 5.384177854697 9.138e-06
11 5.384178895125 3.103e-06
12 5.384179545767 1.140e-06
13 5.384179878928 4.324e-07
14 5.384180063273 1.822e-07
-----------------------------------------
Converged L*-Z-Perturbed Wfn to 5.700e-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 -0.144308691267951 0.072953444523346 0.000000000000000
1 0.279380697363932 -0.000311596114110 0.000000000000000
2 0.000000000000000 0.000000000000000 0.127668007085891
Specific rotation using length-gauge electric-dipole Rosenfeld tensor.
[alpha]_(0.077) = -83.11429 deg/[dm (g/cm^3)]
Computing Mu-X-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 3.797526456664
1 4.451673513679 2.075e-01
2 4.884411039511 9.886e-02
3 4.906473666520 2.122e-02
4 4.907582011155 7.744e-03
5 4.907970532231 1.518e-03
6 4.908084331851 5.773e-04
7 4.908069111393 1.626e-04
8 4.908061614519 6.130e-05
9 4.908057437689 1.971e-05
10 4.908057490881 8.413e-06
11 4.908058245300 2.070e-06
12 4.908058698505 4.484e-07
13 4.908058871224 1.455e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 5.610e-08
Computing L-X-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 5.108440569246
1 6.418667291036 3.948e-01
2 7.822685928809 2.756e-01
3 8.132042706399 9.875e-02
4 8.229736691978 6.038e-02
5 8.259150914757 2.151e-02
6 8.267289097957 1.424e-02
7 8.269746983158 6.401e-03
8 8.270659509249 3.862e-03
9 8.270734516423 1.731e-03
10 8.270950962774 6.990e-04
11 8.271072505301 2.173e-04
12 8.271197781926 1.009e-04
13 8.271246894109 4.447e-05
14 8.271282667136 2.756e-05
15 8.271305175733 1.343e-05
16 8.271322516298 5.991e-06
17 8.271325470446 1.290e-06
18 8.271326872137 4.972e-07
19 8.271326809130 2.646e-07
20 8.271326874025 1.074e-07
-----------------------------------------
Converged L-X-Perturbed Wfn to 4.538e-08
Computing Mu-Y-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 8.373467044433
1 10.042741353649 3.649e-01
2 11.391058758058 1.824e-01
3 11.557361339818 4.250e-02
4 11.561410814355 1.144e-02
5 11.564602177629 2.608e-03
6 11.564424088016 1.106e-03
7 11.564295464849 3.004e-04
8 11.564367252482 1.301e-04
9 11.564352854931 3.647e-05
10 11.564356305788 9.764e-06
11 11.564357559066 2.977e-06
12 11.564358863042 9.995e-07
13 11.564359326286 2.588e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 6.387e-08
Computing L-Y-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 0.279137796093
1 0.374290445921 1.105e-01
2 0.488845254627 8.068e-02
3 0.513830500124 2.989e-02
4 0.523734710861 1.728e-02
5 0.525473290952 5.383e-03
6 0.525433807828 3.628e-03
7 0.525870895716 2.088e-03
8 0.525898090008 6.989e-04
9 0.525894177543 2.442e-04
10 0.525898941045 1.427e-04
11 0.525900372073 3.847e-05
12 0.525902104074 2.024e-05
13 0.525902655047 7.602e-06
14 0.525904547499 4.405e-06
15 0.525905462266 1.423e-06
16 0.525906135393 6.518e-07
17 0.525906480988 2.615e-07
-----------------------------------------
Converged L-Y-Perturbed Wfn to 8.454e-08
Computing Mu-Z-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 5.819679766311
1 6.899833423022 2.798e-01
2 7.664036795838 1.259e-01
3 7.705337552856 2.470e-02
4 7.705608511454 7.996e-03
5 7.706337887249 1.678e-03
6 7.706505494433 6.930e-04
7 7.706469822202 1.633e-04
8 7.706466806907 6.155e-05
9 7.706464161706 1.459e-05
10 7.706465207243 4.167e-06
11 7.706465684922 1.273e-06
12 7.706465973651 3.747e-07
13 7.706466082961 1.051e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 3.397e-08
Computing L-Z-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.474769696061
1 5.526295791979 3.606e-01
2 6.609530319170 2.826e-01
3 7.125832009837 1.487e-01
4 7.367087892836 9.337e-02
5 7.417233711364 3.155e-02
6 7.433499867546 1.839e-02
7 7.435048572704 5.844e-03
8 7.434208780249 2.565e-03
9 7.433997190295 1.114e-03
10 7.433958189804 5.405e-04
11 7.433942190278 2.026e-04
12 7.434012273234 7.193e-05
13 7.434033666214 2.958e-05
14 7.434069023910 1.772e-05
15 7.434093620309 6.997e-06
16 7.434105841875 2.786e-06
17 7.434109537512 7.688e-07
18 7.434109748475 2.424e-07
19 7.434109750044 1.112e-07
-----------------------------------------
Converged L-Z-Perturbed Wfn to 6.199e-08
Computing 1/2 <<Mu;L>>_(0.128) tensor.
Computing Mu-X-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.481499602418
1 5.465594178315 3.420e-01
2 6.474985215728 2.253e-01
3 6.651216595125 8.052e-02
4 6.709112417649 4.417e-02
5 6.720721310464 1.768e-02
6 6.725914815906 1.041e-02
7 6.726124231430 5.413e-03
8 6.726156416207 2.900e-03
9 6.725797671743 1.581e-03
10 6.726011219497 7.058e-04
11 6.726083135350 1.636e-04
12 6.726147197703 6.783e-05
13 6.726175492366 3.579e-05
14 6.726198014672 1.913e-05
15 6.726208175601 6.843e-06
16 6.726211791698 2.719e-06
17 6.726211930965 7.478e-07
18 6.726211444577 3.548e-07
19 6.726211289592 1.168e-07
-----------------------------------------
Converged Mu-X-Perturbed Wfn to 4.870e-08
Computing L*-X-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 4.318911206121
1 5.190200173906 2.390e-01
2 5.803640123270 1.210e-01
3 5.832922469399 2.512e-02
4 5.837977719260 1.121e-02
5 5.839292913964 2.237e-03
6 5.839499078100 1.109e-03
7 5.839502074733 3.002e-04
8 5.839507319887 9.672e-05
9 5.839500880888 3.318e-05
10 5.839503560481 9.575e-06
11 5.839505473842 2.273e-06
12 5.839506591623 6.658e-07
13 5.839507104823 2.439e-07
-----------------------------------------
Converged L*-X-Perturbed Wfn to 8.947e-08
Computing Mu-Y-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 10.661433030173
1 13.358998654504 5.857e-01
2 16.262822554693 3.799e-01
3 17.084828231321 1.253e-01
4 17.162701582043 5.251e-02
5 17.197782625348 2.042e-02
6 17.200671823806 1.247e-02
7 17.197499013786 6.488e-03
8 17.202323616521 3.844e-03
9 17.201374971095 1.764e-03
10 17.201606353221 9.786e-04
11 17.201664327869 3.604e-04
12 17.201913512018 1.077e-04
13 17.202028461741 3.157e-05
14 17.202079737387 1.694e-05
15 17.202101461660 8.920e-06
16 17.202103065231 4.130e-06
17 17.202097744650 1.523e-06
18 17.202096993762 6.492e-07
19 17.202096713046 2.688e-07
-----------------------------------------
Converged Mu-Y-Perturbed Wfn to 9.747e-08
Computing L*-Y-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 0.234792940357
1 0.298686405673 6.572e-02
2 0.345662080965 3.423e-02
3 0.346986238087 6.564e-03
4 0.347440967361 2.877e-03
5 0.347486084872 3.765e-04
6 0.347477614298 1.579e-04
7 0.347479001234 4.759e-05
8 0.347478881206 1.963e-05
9 0.347478826553 4.361e-06
10 0.347478891735 1.544e-06
11 0.347478947138 3.586e-07
12 0.347478970278 1.290e-07
-----------------------------------------
Converged L*-Y-Perturbed Wfn to 1.717e-08
Computing Mu-Z-Perturbed Wave Function (0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 7.136885199516
1 8.827959791754 4.504e-01
2 10.556417414313 2.704e-01
3 10.782604711576 7.855e-02
4 10.823408249511 3.852e-02
5 10.834693378234 1.311e-02
6 10.837906511776 7.418e-03
7 10.837673972666 2.897e-03
8 10.837862607391 1.321e-03
9 10.837808000354 4.095e-04
10 10.837877937125 1.842e-04
11 10.837875257332 1.127e-04
12 10.837880736117 6.643e-05
13 10.837882964485 3.884e-05
14 10.837896494516 1.776e-05
15 10.837905587886 6.583e-06
16 10.837911109897 3.571e-06
17 10.837912473112 1.677e-06
18 10.837912813818 9.968e-07
19 10.837912971695 4.166e-07
20 10.837913117979 1.604e-07
-----------------------------------------
Converged Mu-Z-Perturbed Wfn to 7.150e-08
Computing L*-Z-Perturbed Wave Function (-0.128 E_h).
Iter Pseudopolarizability RMS
---- -------------------- -----------
0 3.872509666748
1 4.591668432635 2.120e-01
2 5.085546297690 1.160e-01
3 5.121985798469 2.992e-02
4 5.131209203606 1.294e-02
5 5.131616772587 2.045e-03
6 5.131760703429 9.597e-04
7 5.131732836061 2.100e-04
8 5.131722570791 5.883e-05
9 5.131717070828 1.520e-05
10 5.131717217481 4.160e-06
11 5.131717785452 1.198e-06
12 5.131718064447 4.377e-07
13 5.131718203672 1.751e-07
-----------------------------------------
Converged L*-Z-Perturbed Wfn to 6.824e-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 -0.253327082031325 0.134992940876469 0.000000000000000
1 0.499845289180519 0.002176520968775 0.000000000000000
2 0.000000000000000 0.000000000000000 0.221999808747377
Specific rotation using length-gauge electric-dipole Rosenfeld tensor.
[alpha]_(0.128) = -237.12879 deg/[dm (g/cm^3)]
------------------------------------------
CC2 Length-Gauge Optical Rotation
------------------------------------------
Omega alpha
E_h nm deg/[dm (g/cm^3)]
----- ------ ------------------
0.077 589.00 -83.11429
0.128 355.00 -237.12879
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:34:36 2008
user time = 6.24 seconds = 0.10 minutes
system time = 6.15 seconds = 0.10 minutes
total time = 13 seconds = 0.22 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:37 2008
Total PSI3 wall time 17 seconds = 0.28 minutes
******************************************************************************
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