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BSE-PES/Data/diatomics/CO/DZ/co_co-30.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:37:05 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.28594782 Isotope 1
6 : 0.00000000 0.00000000 -1.71405218 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7140521770
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.279406 0.000000 1.000000 0.000000
IC 17.279406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 29247.48 MHz ( 0.975591 cm-1)
@ Nuclear repulsion energy : 16.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00326952 0.00831030 0.02772016
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681852 -11.339772 -1.395551 -0.804454 -0.522498
-0.260772
Huckel EWMO eigenvalues for symmetry : 2
-0.653420 -0.369680
Huckel EWMO eigenvalues for symmetry : 3
-0.653420 -0.369680
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:05 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.285762703 1.86D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.998275
@ MULPOP C 0.85; O -0.85;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.299753796 2.00D+00 -1.40D-02 5 1 1 0
Virial theorem: -V/T = 2.022634
@ MULPOP C -0.30; O 0.30;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.495190289 2.46D-01 -1.95D-01 5 1 1 0
Virial theorem: -V/T = 2.010754
@ MULPOP C 0.28; O -0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.501345497 8.92D-02 -6.16D-03 5 1 1 0
Virial theorem: -V/T = 2.009510
@ MULPOP C 0.41; O -0.41;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.503042911 5.13D-02 -1.70D-03 5 1 1 0
Virial theorem: -V/T = 2.009483
@ MULPOP C 0.42; O -0.42;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.504229885 1.83D-02 -1.19D-03 5 1 1 0
Virial theorem: -V/T = 2.009392
@ MULPOP C 0.42; O -0.42;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.504408830 2.17D-03 -1.79D-04 5 1 1 0
Virial theorem: -V/T = 2.009267
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 8 -112.504410223 4.62D-04 -1.39D-06 5 1 1 0
Virial theorem: -V/T = 2.009258
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 9 -112.504410257 1.06D-04 -3.32D-08 5 1 1 0
Virial theorem: -V/T = 2.009255
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 10 -112.504410257 8.68D-06 -7.21D-10 5 1 1 0
Virial theorem: -V/T = 2.009254
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.504410257 2.57D-06 -7.28D-12 5 1 1 0
Virial theorem: -V/T = 2.009254
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 12 -112.504410257 5.79D-07 -1.02D-12 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.504410257262 5.79D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.64546494 -11.51406093 -1.27787897 -0.79717782 -0.52378162
0.24105709 0.59576672 0.61993002 1.19503505 1.31555178
1.67515438 1.85054339 2.50154966 2.95773029 3.48436176
5.83400948
2 B1 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226
3.09137095
3 B2 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226
3.09137095
4 A2 1.31555178 2.95773029
E(LUMO) : 0.01194667 au (symmetry 2)
- E(HOMO) : -0.49097623 au (symmetry 3)
------------------------------------------
gap : 0.50292290 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.504410257262
@ Nuclear repulsion: 16.000000000000
@ Electronic energy: -128.504410257262
@ Final gradient norm: 0.000000579328
Date and time (Linux) : Wed Oct 9 14:37:05 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0000 0.9997 -0.0015 0.0232 0.0003 -0.0006 -0.4993
2 C :s 0.0001 -0.0005 0.2791 0.9940 0.2834 0.3522 -2.1072
3 C :s 0.0011 0.0028 -0.0739 -0.1488 0.1259 0.3767 2.9008
4 C :pz 0.0004 0.0022 0.1542 -0.0336 -0.7084 0.6060 0.8830
5 C :pz 0.0006 -0.0013 -0.0468 -0.0250 0.1106 0.6489 -0.9594
6 C :dxx -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358
7 C :dyy -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358
8 C :dzz 0.0000 -0.0003 0.0163 0.0091 -0.0309 -0.0176 -0.1812
9 O :s 1.0003 0.0001 -0.0043 -0.0029 -0.0003 0.0271 -0.0374
10 O :s 0.0022 0.0006 0.8959 -0.3652 0.1414 -0.2366 -0.2029
11 O :s -0.0010 -0.0005 -0.0127 -0.0561 0.0754 -0.6155 0.1928
12 O :pz -0.0016 -0.0004 -0.0749 -0.3181 0.6100 0.5887 0.1172
13 O :pz 0.0018 0.0006 0.0042 0.0154 0.0172 0.3936 -0.0242
14 O :dxx -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119
15 O :dyy -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119
16 O :dzz -0.0007 -0.0001 0.0043 0.0107 -0.0130 0.0109 -0.0072
Orbital 8 9 10 11 12 13 14
1 C :s 0.4035 -0.0559 0.0000 -0.0405 0.2400 0.1850 -0.0000
2 C :s 1.7052 -0.1984 0.0000 0.0348 0.9405 2.6078 -0.0000
3 C :s -2.5350 -0.0813 -0.0000 -0.0418 -2.0681 0.2931 0.0000
4 C :pz 1.1510 -0.3233 0.0000 -0.3428 -0.2431 0.0585 -0.0000
5 C :pz -1.8125 0.0281 -0.0000 0.1101 -1.0991 0.1647 0.0000
6 C :dxx 0.1009 0.0909 -0.4992 -0.2909 0.2332 -0.7677 -0.0308
7 C :dyy 0.1009 0.0909 0.4992 -0.2909 0.2332 -0.7677 0.0308
8 C :dzz 0.0705 -0.2832 -0.0000 0.2832 -0.5545 -0.7005 0.0000
9 O :s -0.0410 0.1947 -0.0000 -0.3260 -0.6427 0.1384 -0.0000
10 O :s -0.0452 0.9801 -0.0000 -1.4291 -2.3938 0.6236 -0.0000
11 O :s 0.8710 -0.9543 -0.0000 1.7994 4.4425 -0.9427 0.0000
12 O :pz 0.3648 1.0295 -0.0000 0.9683 0.0001 -0.2336 0.0000
13 O :pz -0.4863 -1.6308 0.0000 -1.1610 -1.1037 0.2631 -0.0000
14 O :dxx -0.0253 0.0668 -0.0175 -0.0648 -0.0906 0.0455 0.4999
15 O :dyy -0.0253 0.0668 0.0175 -0.0648 -0.0906 0.0455 -0.4999
16 O :dzz 0.0256 0.0367 0.0000 -0.0937 -0.2421 -0.0515 -0.0000
Orbital 15
1 C :s 0.0726
2 C :s 0.6319
3 C :s -0.5118
4 C :pz -0.5442
5 C :pz -0.2365
6 C :dxx -0.0675
7 C :dyy -0.0675
8 C :dzz -0.5600
9 O :s -0.2701
10 O :s -1.0142
11 O :s 1.7930
12 O :pz 0.0704
13 O :pz -0.7856
14 O :dxx -0.3196
15 O :dyy -0.3196
16 O :dzz 0.6048
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246
2 C :px -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139
3 C :dxz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089
4 O :px -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958
5 O :px -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083
6 O :dxz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246
2 C :py -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139
3 C :dyz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089
4 O :py -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958
5 O :py -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083
6 O :dyz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9985 -0.0615
2 O :dxy -0.0351 0.9997
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:37:05 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.8797296893575890
Iter. 1: Coupled cluster CC2 energy : -112.8700032634453692
Iter. 2: Coupled cluster CC2 energy : -112.9106200131519273
Iter. 3: Coupled cluster CC2 energy : -112.9619924777119593
Iter. 4: Coupled cluster CC2 energy : -112.9562438033902367
Iter. 5: Coupled cluster CC2 energy : -112.9550129839663128
Iter. 6: Coupled cluster CC2 energy : -112.9559804206834599
Iter. 7: Coupled cluster CC2 energy : -112.9561380108388562
Iter. 8: Coupled cluster CC2 energy : -112.9560285654058589
Iter. 9: Coupled cluster CC2 energy : -112.9560427706168753
Iter. 10: Coupled cluster CC2 energy : -112.9560378711751696
Iter. 11: Coupled cluster CC2 energy : -112.9560435391114765
Iter. 12: Coupled cluster CC2 energy : -112.9560441496046366
Iter. 13: Coupled cluster CC2 energy : -112.9560446720698934
Iter. 14: Coupled cluster CC2 energy : -112.9560450585927498
Iter. 15: Coupled cluster CC2 energy : -112.9560451556794192
Iter. 16: Coupled cluster CC2 energy : -112.9560451884290586
Iter. 17: Coupled cluster CC2 energy : -112.9560451835812671
CC2 energy converged to within 0.10D-07 is -112.956045183581
Final 2-norm of the CC vector function: 4.73415049D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5044102573
Total MP2 energy: -112.8797296894
Total CC2 energy: -112.9560451836
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2117006851 5.7606686803
2 0.2390046276 6.5036467491
3 0.4855638396 13.2128641967
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.744344498461444
@@ 1 2 -112.717040555997457
@@ 1 3 -112.470481344021650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9105 %
Double Excitation Contribution : 8.0895 %
||T1||/||T2|| : 3.3707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.672362 |
| 3 3 | 1 1 | 61 | | -0.672362 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063492 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.063492 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.145774 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.060409 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.145774 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.060409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191740
Printed all double excitations greater than 0.056884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7666 %
Double Excitation Contribution : 14.2334 %
||T1||/||T2|| : 2.4547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.274408 |
| 2 2 | 1 1 | 56 | | 0.613406 |
| 3 3 | 1 1 | 61 | | 0.613406 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.144766 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.241863 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.144766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.185220
Printed all double excitations greater than 0.075454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2767 %
Double Excitation Contribution : 9.7233 %
||T1||/||T2|| : 3.0471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.252344 |
| 1 1 | 1 5 | 45 | | 0.866711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.106397 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.133736 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.133736 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.065709 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.110094 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.190028
Printed all double excitations greater than 0.062364
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1443682229 3.9284591821
2 0.1742826171 4.7424712541
3 0.3522002720 9.5838569193
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.811676960641677
@@ 1 2 -112.781762566515241
@@ 1 3 -112.603844911615042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8466 %
Double Excitation Contribution (+/-): 1.5229 % / 0.6305 %
||T1||/||T2|| : 6.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691091 |
| 3 3 | 1 1 | 61 | | 0.691091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.030182 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.030182 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.100694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3888 %
Double Excitation Contribution (+/-): 0.4144 % / 2.1968 %
||T1||/||T2|| : 6.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691788 |
| 3 3 | 1 1 | 61 | | -0.691788 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.117376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2298 %
Double Excitation Contribution (+/-): 0.5966 % / 1.1736 %
||T1||/||T2|| : 7.4493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.958316 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.043564 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.054681 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.043564 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.054681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026610
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2193227753 5.9680763034
2 0.4105075534 11.1704787553
3 0.4477017159 12.1825834031
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.736722408327111
@@ 2 2 -112.545537630231181
@@ 2 3 -112.508343467672276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2003 %
Double Excitation Contribution : 7.7997 %
||T1||/||T2|| : 3.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137421 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115898 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.090359 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.075031 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.066714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8038 %
Double Excitation Contribution : 7.1962 %
||T1||/||T2|| : 3.5911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.930125 |
| 2 1 | 1 4 | 16 | | -0.200127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.146741 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.115813 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.062598 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.065235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192669
Printed all double excitations greater than 0.053651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0411 %
Double Excitation Contribution : 14.9589 %
||T1||/||T2|| : 2.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.457825 |
| 2 1 | 1 4 | 16 | | 0.778704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.089976 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108501 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.218345 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.184178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.184435
Printed all double excitations greater than 0.077354
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1733965468 4.7183600554
2 0.3414607983 9.2916209753
3 0.3790725627 10.3150891469
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.782648636792146
@@ 2 2 -112.614584385276302
@@ 2 3 -112.576972620888810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1670 %
Double Excitation Contribution (+/-): 0.5388 % / 1.2942 %
||T1||/||T2|| : 7.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.200969 |
| 2 1 | 1 5 | 21 | | 0.959449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043039 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043866 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057076 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.029320 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.030082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6426 %
Double Excitation Contribution (+/-): 0.8291 % / 2.5283 %
||T1||/||T2|| : 5.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.455338 |
| 2 1 | 1 4 | 16 | | 0.848215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048074 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.038616 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.071013 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.067117 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.085725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9729 %
Double Excitation Contribution (+/-): 0.4881 % / 1.5390 %
||T1||/||T2|| : 6.9521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.945073 |
| 2 1 | 1 4 | 16 | | -0.217986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.062672 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.047979 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028475
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2193227753 5.9680763034
2 0.4105075534 11.1704787553
3 0.4477017159 12.1825834031
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.736722408327111
@@ 3 2 -112.545537630231181
@@ 3 3 -112.508343467672276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2003 %
Double Excitation Contribution : 7.7997 %
||T1||/||T2|| : 3.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115898 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137421 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066714 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.090359 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.075031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8038 %
Double Excitation Contribution : 7.1962 %
||T1||/||T2|| : 3.5911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.930125 |
| 3 1 | 1 4 | 16 | | -0.200127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.065235 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.115813 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.062598 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.146741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192669
Printed all double excitations greater than 0.053651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0411 %
Double Excitation Contribution : 14.9589 %
||T1||/||T2|| : 2.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.457825 |
| 3 1 | 1 4 | 16 | | 0.778704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108501 |
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.089976 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.184178 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.218345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.184435
Printed all double excitations greater than 0.077354
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1733965468 4.7183600554
2 0.3414607983 9.2916209753
3 0.3790725627 10.3150891469
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.782648636792146
@@ 3 2 -112.614584385276302
@@ 3 3 -112.576972620888810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1670 %
Double Excitation Contribution (+/-): 0.5388 % / 1.2942 %
||T1||/||T2|| : 7.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.200969 |
| 3 1 | 1 5 | 21 | | 0.959449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057076 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043039 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.029320 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.030082 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6426 %
Double Excitation Contribution (+/-): 0.8291 % / 2.5283 %
||T1||/||T2|| : 5.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.455338 |
| 3 1 | 1 4 | 16 | | 0.848215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048074 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.085725 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.071013 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.038616 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.067117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9729 %
Double Excitation Contribution (+/-): 0.4881 % / 1.5390 %
||T1||/||T2|| : 6.9521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.945073 |
| 3 1 | 1 4 | 16 | | -0.217986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055231 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.062672 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.047979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028475
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1990595326 5.4166854235
2 0.2117051699 5.7607907174
3 0.7534764111 20.5031361152
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.756985650934411
@@ 4 2 -112.744340013681850
@@ 4 3 -112.202568772494089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9318 %
Double Excitation Contribution : 10.0682 %
||T1||/||T2|| : 2.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.665128 |
| 3 2 | 1 1 | 11 | | -0.665027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.129235 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.129237 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129254 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.129257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.189665
Printed all double excitations greater than 0.063461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8791 %
Double Excitation Contribution : 12.1209 %
||T1||/||T2|| : 2.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.657434 |
| 3 2 | 1 1 | 11 | | 0.657467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.147622 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137482 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.137473 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.147616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.187488
Printed all double excitations greater than 0.069630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0340 %
Double Excitation Contribution : 17.9660 %
||T1||/||T2|| : 2.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.624095 |
| 3 2 | 2 1 | 12 | | 0.624349 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.172292 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.171491 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.171429 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.172225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.181145
Printed all double excitations greater than 0.084773
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1742847916 4.7425304274
2 0.1952425113 5.3128189879
3 0.7554518619 20.5568908660
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.781760391938207
@@ 4 2 -112.760802672327003
@@ 4 3 -112.200593321693631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3888 %
Double Excitation Contribution (+/-): 0.4143 % / 2.1968 %
||T1||/||T2|| : 6.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691777 |
| 3 2 | 1 1 | 11 | | 0.691799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061313 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.056067 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056060 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.061315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7350 %
Double Excitation Contribution (+/-): 0.4497 % / 2.8153 %
||T1||/||T2|| : 5.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689809 |
| 3 2 | 1 1 | 11 | | -0.689789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.071914 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.061339 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061335 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.071919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8273 %
Double Excitation Contribution (+/-): 1.4475 % / 4.7252 %
||T1||/||T2|| : 3.8988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.670035 |
| 3 2 | 2 1 | 12 | | 0.669714 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.063383 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.088107 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.087721 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.063415 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.087765 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.088150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193729
Printed all double excitations greater than 0.049690
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9560451835812671
Iter. 1: Coupled cluster CCSD energy : -112.7896319935143481
Iter. 2: Coupled cluster CCSD energy : -112.8537293300885267
Iter. 3: Coupled cluster CCSD energy : -112.8713233241752079
Iter. 4: Coupled cluster CCSD energy : -112.8705399699764342
Iter. 5: Coupled cluster CCSD energy : -112.8686236346720051
Iter. 6: Coupled cluster CCSD energy : -112.8679199782709759
Iter. 7: Coupled cluster CCSD energy : -112.8675678337307886
Iter. 8: Coupled cluster CCSD energy : -112.8674999850781262
Iter. 9: Coupled cluster CCSD energy : -112.8674798382876645
Iter. 10: Coupled cluster CCSD energy : -112.8674895162682361
Iter. 11: Coupled cluster CCSD energy : -112.8674824135679557
Iter. 12: Coupled cluster CCSD energy : -112.8674812154278442
Iter. 13: Coupled cluster CCSD energy : -112.8674808532025224
Iter. 14: Coupled cluster CCSD energy : -112.8674808166353358
Iter. 15: Coupled cluster CCSD energy : -112.8674807733175527
Iter. 16: Coupled cluster CCSD energy : -112.8674807854632860
Iter. 17: Coupled cluster CCSD energy : -112.8674807835018612
CCSD energy converged to within 0.10D-07 is -112.867480783502
Final 2-norm of the CC vector function: 4.36203020D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5044102573
Total RSTAR energy: -112.9560451836
Total CCSD energy: -112.8674807835
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1383012964 3.7633697133
2 0.2525678843 6.8727217389
3 0.5134542968 13.9718021436
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.729179487094754
@@ 1 2 -112.614912899196582
@@ 1 3 -112.354026486732991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1224 %
Double Excitation Contribution : 8.8776 %
||T1||/||T2|| : 3.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.670132 |
| 3 3 | 1 1 | 61 | | -0.670132 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.161406 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.161406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4878 %
Double Excitation Contribution : 9.5122 %
||T1||/||T2|| : 3.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.448618 |
| 2 2 | 1 1 | 56 | | 0.579032 |
| 3 3 | 1 1 | 61 | | 0.579032 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.137271 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.135265 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.137271 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.094532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190250
Printed all double excitations greater than 0.061684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4712 %
Double Excitation Contribution : 61.5288 %
||T1||/||T2|| : 0.7907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.219558 |
| 1 1 | 1 5 | 45 | | 0.492153 |
| 2 2 | 1 1 | 56 | | -0.186596 |
| 3 3 | 1 1 | 61 | | -0.186596 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.206443 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.428187 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.206443 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.428187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9011
Printed all single excitations greater than 0.124050
Printed all double excitations greater than 0.156881
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0850313235 2.3138200131
2 0.1140146150 3.1024954939
3 0.3175687871 8.6414862784
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.782449460023329
@@ 1 2 -112.753466168518813
@@ 1 3 -112.549911996420164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3436 %
Double Excitation Contribution (+/-): 0.9070 % / 0.7495 %
||T1||/||T2|| : 7.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.692715 |
| 3 3 | 1 1 | 61 | | 0.692715 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.032330 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.033970 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.032330 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.033970 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7632 %
Double Excitation Contribution (+/-): 0.2435 % / 1.9933 %
||T1||/||T2|| : 6.6111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.693777 |
| 3 3 | 1 1 | 61 | | -0.693777 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.035599 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035599 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.106549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5508 %
Double Excitation Contribution (+/-): 0.2654 % / 1.1838 %
||T1||/||T2|| : 8.2464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.961802 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027150 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043345 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027150 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043345 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.026179 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.026179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024077
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797105063 4.8901716327
2 0.3423645582 9.3162135331
3 0.3985517820 10.8451456669
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.687770277230783
@@ 2 2 -112.525116225299186
@@ 2 3 -112.468929001527158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7304 %
Double Excitation Contribution : 7.2696 %
||T1||/||T2|| : 3.5715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.952523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084755 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062536 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092557 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.131780 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192593
Printed all double excitations greater than 0.053924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1509 %
Double Excitation Contribution : 10.8491 %
||T1||/||T2|| : 2.8666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.914589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.094841 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.186892 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.102240 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.096058 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.081844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188839
Printed all double excitations greater than 0.065876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1614 %
Double Excitation Contribution : 50.8386 %
||T1||/||T2|| : 0.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.250366 |
| 2 1 | 1 4 | 16 | | 0.638021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.252758 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.438114 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.180960 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.206890 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.323161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.140230
Printed all double excitations greater than 0.142602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1320919145 3.5944038362
2 0.2967682051 8.0754736511
3 0.3213565104 8.7445554733
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.735388869013846
@@ 2 2 -112.570712578372749
@@ 2 3 -112.546124273085582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.2444 % / 1.3535 %
||T1||/||T2|| : 7.8473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.968753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027057 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041287 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028265 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.055255 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.025643 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2461 %
Double Excitation Contribution (+/-): 0.2302 % / 2.5237 %
||T1||/||T2|| : 5.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.868238 |
| 2 1 | 1 4 | 16 | | 0.418138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.083624 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.052815 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.049060 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.042504 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.049113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7091 %
Double Excitation Contribution (+/-): 0.5432 % / 6.7477 %
||T1||/||T2|| : 3.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.539194 |
| 2 1 | 1 4 | 16 | | -0.767644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.080850 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.071500 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.055815 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.103619 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.108696 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.132924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054003
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797105063 4.8901716327
2 0.3423645582 9.3162135331
3 0.3985517820 10.8451456669
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.687770277230769
@@ 3 2 -112.525116225299186
@@ 3 3 -112.468929001527158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7304 %
Double Excitation Contribution : 7.2696 %
||T1||/||T2|| : 3.5715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.952523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062536 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084755 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073084 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092557 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.131780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192593
Printed all double excitations greater than 0.053924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1509 %
Double Excitation Contribution : 10.8491 %
||T1||/||T2|| : 2.8666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.914589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.094841 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.081844 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.102240 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.096058 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.186892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188839
Printed all double excitations greater than 0.065876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1614 %
Double Excitation Contribution : 50.8386 %
||T1||/||T2|| : 0.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.250366 |
| 3 1 | 1 4 | 16 | | 0.638021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.252758 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.180960 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.438114 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.323161 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.206890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.140230
Printed all double excitations greater than 0.142602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1320919145 3.5944038362
2 0.2967682051 8.0754736511
3 0.3213565104 8.7445554733
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.735388869013832
@@ 3 2 -112.570712578372749
@@ 3 3 -112.546124273085582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.2444 % / 1.3535 %
||T1||/||T2|| : 7.8473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.968753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041287 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028265 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.025643 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.055255 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027057 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2461 %
Double Excitation Contribution (+/-): 0.2302 % / 2.5237 %
||T1||/||T2|| : 5.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.868238 |
| 3 1 | 1 4 | 16 | | 0.418138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.052815 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.049060 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.083624 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.049113 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.042504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7091 %
Double Excitation Contribution (+/-): 0.5432 % / 6.7477 %
||T1||/||T2|| : 3.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.539194 |
| 3 1 | 1 4 | 16 | | -0.767644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.080850 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.071500 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.103619 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.055815 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.132924 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.108696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054003
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355886765 3.6895555714
2 0.1383016163 3.7633784176
3 0.4933891190 13.4258008821
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.731892106976574
@@ 4 2 -112.729179167217481
@@ 4 3 -112.374091664501449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7389 %
Double Excitation Contribution : 10.2611 %
||T1||/||T2|| : 2.9573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.665032 |
| 3 2 | 1 1 | 11 | | -0.665034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.134245 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.134245 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.134244 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.134244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.189461
Printed all double excitations greater than 0.064066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4124 %
Double Excitation Contribution : 13.5876 %
||T1||/||T2|| : 2.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.652584 |
| 3 2 | 1 1 | 11 | | 0.652582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.163786 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.150571 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.150571 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.163786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.185917
Printed all double excitations greater than 0.073723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5165 %
Double Excitation Contribution : 99.4835 %
||T1||/||T2|| : 0.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.069855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.199868 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.199868 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.913770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.014374
Printed all double excitations greater than 0.199483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140227584 3.1027170871
2 0.1282826766 3.4907491998
3 0.4469389950 12.1618287122
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.753458025117354
@@ 4 2 -112.739198106924434
@@ 4 3 -112.420541788472093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7636 %
Double Excitation Contribution (+/-): 0.2435 % / 1.9929 %
||T1||/||T2|| : 6.6117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.693774 |
| 3 2 | 1 1 | 11 | | 0.693780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059691 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035605 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046837 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046839 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035606 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9290 %
Double Excitation Contribution (+/-): 0.2204 % / 2.8507 %
||T1||/||T2|| : 5.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691212 |
| 3 2 | 1 1 | 11 | | -0.691275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.076003 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.055742 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.055736 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.075997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1502 %
Double Excitation Contribution (+/-): 6.8182 % / 93.0315 %
||T1||/||T2|| : 0.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.026960 |
| 3 2 | 1 1 | 11 | | -0.026963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.211665 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.247254 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.211691 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.873829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.007752
Printed all double excitations greater than 0.199850
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.8674807835018612
Iter. 1: Coupled cluster CC3 energy : -112.9274437961494613
Iter. 2: Coupled cluster CC3 energy : -112.9182405323823843
Iter. 3: Coupled cluster CC3 energy : -112.9245935556863003
Iter. 4: Coupled cluster CC3 energy : -112.9270788884807075
Iter. 5: Coupled cluster CC3 energy : -112.9269422606852942
Iter. 6: Coupled cluster CC3 energy : -112.9270945483695385
Iter. 7: Coupled cluster CC3 energy : -112.9271017562766843
Iter. 8: Coupled cluster CC3 energy : -112.9271205558131896
Iter. 9: Coupled cluster CC3 energy : -112.9271167495302421
Iter. 10: Coupled cluster CC3 energy : -112.9271178843314374
Iter. 11: Coupled cluster CC3 energy : -112.9271175401508742
Iter. 12: Coupled cluster CC3 energy : -112.9271181399680444
Iter. 13: Coupled cluster CC3 energy : -112.9271183478338685
Iter. 14: Coupled cluster CC3 energy : -112.9271184136770785
Iter. 15: Coupled cluster CC3 energy : -112.9271184234202394
CC3 energy converged to within 0.10D-07 is -112.927118423420
Final 2-norm of the CC vector function: 7.45340632D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5044102573
Total RSTAR energy: -112.8674807835
Total CC3 energy: -112.9271184234
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
2 2.98162276D-01 2.85678652D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.98162276D-01-2.85678652D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16246539
2 0.29816228
3 0.29816228
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02856787
3 -0.02856787
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.90108152D-01 3.86261515D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.90108152D-01-3.86261515D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16265818
2 0.29010815
3 0.29010815
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03862615
3 -0.03862615
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87940374D-01 3.90093236D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87940374D-01-3.90093236D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16264580
2 0.28794037
3 0.28794037
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03900932
3 -0.03900932
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87943299D-01 3.84730063D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87943299D-01-3.84730063D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16264355
2 0.28794330
3 0.28794330
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03847301
3 -0.03847301
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87628715D-01 3.85240449D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87628715D-01-3.85240449D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263979
2 0.28762871
3 0.28762871
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03852404
3 -0.03852404
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87486361D-01 3.84637663D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87486361D-01-3.84637663D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28748636
3 0.28748636
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03846377
3 -0.03846377
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87482894D-01 3.84320791D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87482894D-01-3.84320791D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28748289
3 0.28748289
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03843208
3 -0.03843208
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87492256D-01 3.84306836D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87492256D-01-3.84306836D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749226
3 0.28749226
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03843068
3 -0.03843068
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87492504D-01 3.84263204D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87492504D-01-3.84263204D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749250
3 0.28749250
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03842632
3 -0.03842632
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87503211D-01 3.84333822D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87503211D-01-3.84333822D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750321
3 0.28750321
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03843338
3 -0.03843338
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87510342D-01 3.84274887D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87510342D-01-3.84274887D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751034
3 0.28751034
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03842749
3 -0.03842749
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87507046D-01 3.84197016D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87507046D-01-3.84197016D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750705
3 0.28750705
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03841970
3 -0.03841970
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87505296D-01 3.84076830D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87505296D-01-3.84076830D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750530
3 0.28750530
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03840768
3 -0.03840768
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87504742D-01 3.84073227D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87504742D-01-3.84073227D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750474
3 0.28750474
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03840732
3 -0.03840732
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87507811D-01 3.84085401D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87507811D-01-3.84085401D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750781
3 0.28750781
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03840854
3 -0.03840854
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87510003D-01 3.84091890D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87510003D-01-3.84091890D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751000
3 0.28751000
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03840919
3 -0.03840919
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87506644D-01 3.84033156D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87506644D-01-3.84033156D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750664
3 0.28750664
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03840332
3 -0.03840332
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87512503D-01 3.83896650D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87512503D-01-3.83896650D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751250
3 0.28751250
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03838967
3 -0.03838967
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87517870D-01 3.83816717D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87517870D-01-3.83816717D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751787
3 0.28751787
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03838167
3 -0.03838167
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87513270D-01 3.83822625D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87513270D-01-3.83822625D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751327
3 0.28751327
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03838226
3 -0.03838226
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87511649D-01 3.83768688D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87511649D-01-3.83768688D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751165
3 0.28751165
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03837687
3 -0.03837687
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87513944D-01 3.83707589D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87513944D-01-3.83707589D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751394
3 0.28751394
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03837076
3 -0.03837076
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87511814D-01 3.83693207D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87511814D-01-3.83693207D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751181
3 0.28751181
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03836932
3 -0.03836932
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87509935D-01 3.83645425D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87509935D-01-3.83645425D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750994
3 0.28750994
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03836454
3 -0.03836454
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87509715D-01 3.83543663D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87509715D-01-3.83543663D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750972
3 0.28750972
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03835437
3 -0.03835437
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87510317D-01 3.83515604D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87510317D-01-3.83515604D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751032
3 0.28751032
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03835156
3 -0.03835156
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87510548D-01 3.83514765D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87510548D-01-3.83514765D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28751055
3 0.28751055
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03835148
3 -0.03835148
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87507965D-01 3.83500372D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87507965D-01-3.83500372D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750797
3 0.28750797
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03835004
3 -0.03835004
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87499445D-01 3.83430835D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87499445D-01-3.83430835D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749945
3 0.28749945
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03834308
3 -0.03834308
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87494757D-01 3.83376733D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87494757D-01-3.83376733D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749476
3 0.28749476
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03833767
3 -0.03833767
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87492868D-01 3.83334547D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87492868D-01-3.83334547D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749287
3 0.28749287
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03833345
3 -0.03833345
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87494444D-01 3.83324643D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87494444D-01-3.83324643D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749444
3 0.28749444
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03833246
3 -0.03833246
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87494769D-01 3.83333984D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87494769D-01-3.83333984D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749477
3 0.28749477
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03833340
3 -0.03833340
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87497980D-01 3.83321369D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87497980D-01-3.83321369D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28749798
3 0.28749798
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03833214
3 -0.03833214
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87502225D-01 3.83271876D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87502225D-01-3.83271876D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750223
3 0.28750223
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03832719
3 -0.03832719
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87506714D-01 3.83266703D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87506714D-01-3.83266703D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263752
2 0.28750671
3 0.28750671
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03832667
3 -0.03832667
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 14:37:56 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 7 minutes 11 seconds
Total wall time used in DALTON: 51.69 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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