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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 14:41:01 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
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
.FREEZE
2 0
*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 3.300
*******************************************************************
*********** 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 1.41454261 Isotope 1
6 : 0.00000000 0.00000000 -1.88545739 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 -1.8854573947
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.908081 0.000000 1.000000 0.000000
IC 20.908081 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24171.47 MHz ( 0.806273 cm-1)
@ Nuclear repulsion energy : 14.545454545455 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 0.00359647 0.00914133 0.03049218
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: 0.09 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
-20.681446 -11.339105 -1.351310 -0.799255 -0.539995
-0.293788
Huckel EWMO eigenvalues for symmetry : 2
-0.641560 -0.381540
Huckel EWMO eigenvalues for symmetry : 3
-0.641560 -0.381540
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:01 2019
Host name : nazare063.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
-Implicit frozen core calculation
-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 -112.121314124 2.11D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.992942
@ MULPOP C 1.06; O -1.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.778175646 3.49D+00 3.43D-01 5 1 1 0
Virial theorem: -V/T = 2.025793
@ MULPOP C -0.85; O 0.85;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.363329555 8.07D-01 -5.85D-01 5 1 1 0
Virial theorem: -V/T = 2.014863
@ MULPOP C 0.09; O -0.09;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.405234776 1.00D-01 -4.19D-02 5 1 1 0
Virial theorem: -V/T = 2.009578
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.409073487 1.01D-01 -3.84D-03 5 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 2.009178
@ MULPOP C 0.45; O -0.45;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.411752472 7.61D-02 -2.68D-03 5 1 1 0
Virial theorem: -V/T = 2.009153
@ MULPOP C 0.45; O -0.45;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.417054560 4.68D-02 -5.30D-03 5 1 1 0
Virial theorem: -V/T = 2.008284
@ MULPOP C 0.41; O -0.41;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -112.417182783 8.02D-03 -1.28D-04 5 1 1 0
Virial theorem: -V/T = 2.008192
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -112.417223502 5.06D-03 -4.07D-05 5 1 1 0
Virial theorem: -V/T = 2.008027
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -112.417226559 2.47D-04 -3.06D-06 5 1 1 0
Virial theorem: -V/T = 2.008037
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -112.417226555 3.12D-04 3.87D-09 5 1 1 0
Virial theorem: -V/T = 2.008036
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 12 -112.417226566 5.15D-05 -1.12D-08 5 1 1 0
Virial theorem: -V/T = 2.008035
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 13 -112.417226566 4.24D-06 -3.59D-10 5 1 1 0
Virial theorem: -V/T = 2.008035
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 14 -112.417226566 1.12D-06 -2.27D-12 5 1 1 0
Virial theorem: -V/T = 2.008035
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 15 -112.417226566 2.81D-07 -8.53D-14 5 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -112.417226566199 2.81D-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 -20.62266350 -11.52786385 -1.22528317 -0.80463777 -0.48334429
0.17726047 0.58275084 0.63162623 1.24070117 1.30624603
1.53187032 1.86730523 2.45365260 2.98235553 3.39367303
5.80668270
2 B1 -0.46795865 -0.01032613 0.64478538 1.18127187 1.43116356
3.04296558
3 B2 -0.46795865 -0.01032613 0.64478538 1.18127187 1.43116356
3.04296558
4 A2 1.30624603 2.98235553
E(LUMO) : -0.01032613 au (symmetry 2)
- E(HOMO) : -0.46795865 au (symmetry 2)
------------------------------------------
gap : 0.45763252 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.043 0.011
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.417226566199
@ Nuclear repulsion: 14.545454545455
@ Electronic energy: -126.962681111653
@ Final gradient norm: 0.000000280682
Date and time (Linux) : Wed Oct 9 14:41:01 2019
Host name : nazare063.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 -0.0001 0.9997 -0.0005 -0.0246 0.0010 -0.0152 -0.4441
2 C :s -0.0002 -0.0005 0.2289 -1.0520 0.1668 -0.3851 -1.9015
3 C :s 0.0010 0.0026 -0.0455 0.1416 0.0764 -0.1297 2.5556
4 C :pz 0.0003 0.0016 0.1199 0.0564 -0.7694 -0.6383 0.9959
5 C :pz 0.0006 -0.0012 -0.0281 0.0113 0.0723 -0.3663 -1.2012
6 C :dxx -0.0001 -0.0009 -0.0034 -0.0001 0.0021 -0.0138 -0.1249
7 C :dyy -0.0001 -0.0009 -0.0034 -0.0001 0.0021 -0.0138 -0.1249
8 C :dzz 0.0001 -0.0004 0.0108 -0.0075 -0.0268 0.0203 -0.1523
9 O :s 1.0003 -0.0000 -0.0048 0.0030 0.0009 -0.0152 -0.0342
10 O :s 0.0020 0.0002 0.9192 0.3054 0.1739 0.1922 -0.1521
11 O :s -0.0007 0.0001 0.0048 0.0379 0.0874 0.3449 0.2679
12 O :pz -0.0014 -0.0004 -0.0374 0.2054 0.5424 -0.6808 0.1439
13 O :pz 0.0016 0.0003 -0.0037 -0.0053 0.0269 -0.3148 -0.0930
14 O :dxx -0.0005 0.0000 -0.0027 0.0010 0.0013 -0.0053 -0.0127
15 O :dyy -0.0005 0.0000 -0.0027 0.0010 0.0013 -0.0053 -0.0127
16 O :dzz -0.0008 -0.0001 0.0016 -0.0087 -0.0145 -0.0084 -0.0082
Orbital 8 9 10 11 12 13 14
1 C :s -0.4675 0.0390 0.0000 0.0612 0.2672 0.1535 0.0000
2 C :s -1.9175 0.1588 0.0000 0.2018 1.1097 2.4758 0.0000
3 C :s 2.8532 -0.0327 -0.0000 -0.2086 -1.8667 0.4222 -0.0000
4 C :pz -1.0118 0.2109 0.0000 0.3657 -0.1036 0.0359 0.0000
5 C :pz 1.6853 -0.0671 -0.0000 -0.2660 -0.9939 0.2400 -0.0000
6 C :dxx -0.1077 -0.1011 -0.4997 0.2523 0.1787 -0.7945 0.0172
7 C :dyy -0.1077 -0.1011 0.4997 0.2523 0.1787 -0.7945 -0.0172
8 C :dzz -0.1426 0.2613 -0.0000 -0.3421 -0.5088 -0.6302 0.0000
9 O :s 0.0254 -0.2829 0.0000 0.1879 -0.6173 0.1418 0.0000
10 O :s -0.0701 -1.3193 0.0000 0.8972 -2.3465 0.6239 0.0000
11 O :s -0.6783 1.5597 -0.0000 -0.9791 4.0088 -0.9840 -0.0000
12 O :pz -0.2225 -0.9790 -0.0000 -1.0092 0.3515 -0.1562 -0.0000
13 O :pz 0.5138 1.3885 -0.0000 1.0589 -1.3088 0.2827 0.0000
14 O :dxx 0.0185 -0.0882 -0.0107 0.0433 -0.0815 0.0536 -0.4999
15 O :dyy 0.0185 -0.0882 0.0107 0.0433 -0.0815 0.0536 0.4999
16 O :dzz -0.0246 -0.0500 0.0000 0.0317 -0.2709 -0.0830 0.0000
Orbital 15
1 C :s -0.1256
2 C :s -0.9173
3 C :s 0.5589
4 C :pz 0.2799
5 C :pz 0.2863
6 C :dxx 0.0867
7 C :dyy 0.0867
8 C :dzz 0.5138
9 O :s 0.2287
10 O :s 0.8881
11 O :s -1.4075
12 O :pz -0.1590
13 O :pz 0.6709
14 O :dxx 0.3020
15 O :dyy 0.3020
16 O :dzz -0.5727
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.2458 -0.7994 -1.5569 0.0224 -0.1053 -0.0168
2 C :px -0.0407 -0.2072 1.7840 -0.1730 0.2771 0.1110
3 C :dxz -0.0298 0.0088 -0.0298 0.5361 0.8509 0.2114
4 O :px -0.8676 0.3560 -0.0920 -1.1522 0.8121 0.0750
5 O :px -0.0593 0.0805 -0.0566 1.3161 -1.1846 -0.1367
6 O :dxz 0.0138 0.0065 0.0040 -0.0363 -0.1030 1.0011
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.2458 -0.7994 -1.5569 0.0224 -0.1053 -0.0168
2 C :py -0.0407 -0.2072 1.7840 -0.1730 0.2771 0.1110
3 C :dyz -0.0298 0.0088 -0.0298 0.5361 0.8509 0.2114
4 O :py -0.8676 0.3560 -0.0920 -1.1522 0.8121 0.0750
5 O :py -0.0593 0.0805 -0.0566 1.3161 -1.1846 -0.1367
6 O :dyz 0.0138 0.0065 0.0040 -0.0363 -0.1030 1.0011
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9995 -0.0343
2 O :dxy -0.0213 0.9999
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 14:41:01 2019
Host name : nazare063.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6227
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5279
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.7686929155970716
Iter. 1: Coupled cluster CC2 energy : -112.7615229259026535
Iter. 2: Coupled cluster CC2 energy : -112.8110105458563055
Iter. 3: Coupled cluster CC2 energy : -112.8656982587708626
Iter. 4: Coupled cluster CC2 energy : -112.9557126603754682
Iter. 5: Coupled cluster CC2 energy : -112.8399268498841934
Iter. 6: Coupled cluster CC2 energy : -112.9249334219638001
Iter. 7: Coupled cluster CC2 energy : -112.9365974256360232
Iter. 8: Coupled cluster CC2 energy : -112.9384110456308719
Iter. 9: Coupled cluster CC2 energy : -112.9371103429621854
Iter. 10: Coupled cluster CC2 energy : -112.9374155734928564
Iter. 11: Coupled cluster CC2 energy : -112.9371066464515820
Iter. 12: Coupled cluster CC2 energy : -112.9369847552984822
Iter. 13: Coupled cluster CC2 energy : -112.9369639495961053
Iter. 14: Coupled cluster CC2 energy : -112.9369480667214560
Iter. 15: Coupled cluster CC2 energy : -112.9369472080233976
Iter. 16: Coupled cluster CC2 energy : -112.9369465966548205
Iter. 17: Coupled cluster CC2 energy : -112.9369466806744811
Iter. 18: Coupled cluster CC2 energy : -112.9369464479921703
Iter. 19: Coupled cluster CC2 energy : -112.9369465043932621
Iter. 20: Coupled cluster CC2 energy : -112.9369464247351402
Iter. 21: Coupled cluster CC2 energy : -112.9369463931439839
Iter. 22: Coupled cluster CC2 energy : -112.9369463837899303
CC2 energy converged to within 0.10D-07 is -112.936946383790
Final 2-norm of the CC vector function: 6.02692487D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4172265662
Total MP2 energy: -112.7686929156
Total CC2 energy: -112.9369463838
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2003936419 5.4529883842
2 0.2153459632 5.8598617432
3 0.4387774769 11.9397425053
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.736552741844164
@@ 1 2 -112.721600420572955
@@ 1 3 -112.498168906939640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7304 %
Double Excitation Contribution : 21.2696 %
||T1||/||T2|| : 1.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.181226 |
| 2 2 | 1 1 | 34 | | 0.605669 |
| 3 3 | 1 1 | 39 | | 0.605669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.176163 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.296187 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.176163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.177460
Printed all double excitations greater than 0.092238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6151 %
Double Excitation Contribution : 12.3849 %
||T1||/||T2|| : 2.6598
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 | 34 | | 0.655926 |
| 3 3 | 1 1 | 39 | | -0.655926 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.078132 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.078132 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.185591 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.084896 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.185591 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.084896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.187206
Printed all double excitations greater than 0.070384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4845 %
Double Excitation Contribution : 15.5155 %
||T1||/||T2|| : 2.3335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.379883 |
| 1 1 | 1 3 | 23 | | 0.780710 |
| 2 2 | 1 1 | 34 | | 0.184309 |
| 3 3 | 1 1 | 39 | | 0.184309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.136269 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.176619 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.176619 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082270 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.138517 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.082270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.183831
Printed all double excitations greater than 0.078779
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1440277177 3.9191935640
2 0.1753364053 4.7711462904
3 0.3036741525 8.2633940386
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.792918666062008
@@ 1 2 -112.761609978496324
@@ 1 3 -112.633272231280415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8574 %
Double Excitation Contribution (+/-): 2.4187 % / 0.7239 %
||T1||/||T2|| : 5.5516
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 | 34 | | 0.686283 |
| 3 3 | 1 1 | 39 | | 0.686283 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.036458 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.036458 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.129195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0783 %
Double Excitation Contribution (+/-): 0.5064 % / 3.4153 %
||T1||/||T2|| : 4.9497
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 | 34 | | -0.686959 |
| 3 3 | 1 1 | 39 | | 0.686959 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.151192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2080 %
Double Excitation Contribution (+/-): 1.0214 % / 1.7706 %
||T1||/||T2|| : 5.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.229102 |
| 1 1 | 1 3 | 23 | | 0.937454 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.055098 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.069159 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.055098 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.069159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033418
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2318711251 6.3095342731
2 0.3670676568 9.9884190392
3 0.4461807528 12.1411958919
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.705075258661907
@@ 2 2 -112.569878727026833
@@ 2 3 -112.490765630976682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0545 %
Double Excitation Contribution : 10.9455 %
||T1||/||T2|| : 2.8524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.930651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093179 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.132500 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.156849 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.102847 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.090249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.188737
Printed all double excitations greater than 0.066168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9147 %
Double Excitation Contribution : 9.0853 %
||T1||/||T2|| : 3.1634
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 | 16 | | 0.942912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.168625 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.135210 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.071556 |
| 1 1 2 1 | 11 10 1 3 | 26 32 | 894 | 0.062357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190698
Printed all double excitations greater than 0.060284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9693 %
Double Excitation Contribution : 29.0307 %
||T1||/||T2|| : 1.5635
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 | 16 | | 0.236300 |
| 2 1 | 1 2 | 6 | | 0.785484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.135387 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.137443 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.185050 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.291829 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.248319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.168487
Printed all double excitations greater than 0.107760
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896617585 5.1609589797
2 0.3229491496 8.7878933890
3 0.3528780302 9.6022996587
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.747284625318841
@@ 2 2 -112.613997234229871
@@ 2 3 -112.584068353602063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1333 %
Double Excitation Contribution (+/-): 0.8255 % / 2.0412 %
||T1||/||T2|| : 5.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.250785 |
| 2 1 | 1 3 | 11 | | 0.940523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036844 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.054144 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.070816 |
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.034122 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.052937 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.034741 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1283 %
Double Excitation Contribution (+/-): 0.6399 % / 2.2318 %
||T1||/||T2|| : 5.8157
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 | 16 | | 0.927195 |
| 2 1 | 1 2 | 6 | | 0.295867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079959 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.054449 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.061837 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1265 %
Double Excitation Contribution (+/-): 1.1911 % / 3.6825 %
||T1||/||T2|| : 4.4180
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 | 16 | | 0.682166 |
| 2 1 | 1 2 | 6 | | -0.655158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.061719 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.045951 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.068522 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.076892 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.096436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044152
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2318711251 6.3095342731
2 0.3670676568 9.9884190392
3 0.4461807528 12.1411958919
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.705075258661907
@@ 3 2 -112.569878727026833
@@ 3 3 -112.490765630976682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0545 %
Double Excitation Contribution : 10.9455 %
||T1||/||T2|| : 2.8524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.930651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093179 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.156849 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.090249 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.132500 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.102847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.188737
Printed all double excitations greater than 0.066168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9147 %
Double Excitation Contribution : 9.0853 %
||T1||/||T2|| : 3.1634
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 | 18 | | 0.942912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.135210 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.168625 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.071556 |
| 3 2 1 2 | 5 3 1 1 | 5 36 | 985 | 0.062357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190698
Printed all double excitations greater than 0.060284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9693 %
Double Excitation Contribution : 29.0307 %
||T1||/||T2|| : 1.5635
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 | 18 | | 0.236300 |
| 3 1 | 1 2 | 6 | | 0.785484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.185050 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.137443 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.248319 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.135387 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.291829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.168487
Printed all double excitations greater than 0.107760
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896617585 5.1609589797
2 0.3229491496 8.7878933890
3 0.3528780302 9.6022996587
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.747284625318841
@@ 3 2 -112.613997234229871
@@ 3 3 -112.584068353602049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1333 %
Double Excitation Contribution (+/-): 0.8255 % / 2.0412 %
||T1||/||T2|| : 5.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.250785 |
| 3 1 | 1 3 | 11 | | 0.940523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036844 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.052937 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.034122 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.070816 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.034741 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036086 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.054144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1283 %
Double Excitation Contribution (+/-): 0.6399 % / 2.2318 %
||T1||/||T2|| : 5.8157
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 | 18 | | 0.927195 |
| 3 1 | 1 2 | 6 | | 0.295867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.061837 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079959 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036204 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.054449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1265 %
Double Excitation Contribution (+/-): 1.1911 % / 3.6825 %
||T1||/||T2|| : 4.4180
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 | 18 | | 0.682166 |
| 3 1 | 1 2 | 6 | | -0.655158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.061719 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.045951 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.096436 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.068522 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.076892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044152
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.2003957483 5.4530457015
2 0.2153458909 5.8598597763
3 0.7293201733 19.8458114487
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.736550635472256
@@ 4 2 -112.721600492853938
@@ 4 3 -112.207626210455786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7962 %
Double Excitation Contribution : 15.2038 %
||T1||/||T2|| : 2.3616
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 | 12 | | 0.645419 |
| 3 2 | 1 1 | 7 | | -0.645340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.163080 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.163082 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.163104 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.163101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.184170
Printed all double excitations greater than 0.077984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3617 %
Double Excitation Contribution : 18.6383 %
||T1||/||T2|| : 2.0893
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 | 12 | | 0.632088 |
| 3 2 | 1 1 | 7 | | 0.632082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.185809 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.171877 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.171879 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.185811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.180401
Printed all double excitations greater than 0.086344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1238 %
Double Excitation Contribution : 26.8762 %
||T1||/||T2|| : 1.6495
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 | 12 | | 0.188591 |
| 2 3 | 2 1 | 13 | | -0.573431 |
| 3 2 | 1 1 | 7 | | 0.188509 |
| 3 2 | 2 1 | 8 | | -0.573147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.209101 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.115158 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.115213 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.208844 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.209197 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.208945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.171025
Printed all double excitations greater than 0.103685
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.1753450433 4.7713813413
2 0.1972876030 5.3684687656
3 0.7312142938 19.8973530891
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.761601340536842
@@ 4 2 -112.739658780772587
@@ 4 3 -112.205732089965721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0784 %
Double Excitation Contribution (+/-): 0.5063 % / 3.4153 %
||T1||/||T2|| : 4.9497
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 | 12 | | 0.687021 |
| 3 2 | 1 1 | 7 | | 0.686895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.079286 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.071896 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.071914 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.079301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9237 %
Double Excitation Contribution (+/-): 0.5476 % / 4.5286 %
||T1||/||T2|| : 4.3243
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 | 12 | | -0.682849 |
| 3 2 | 1 1 | 7 | | 0.682891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.093235 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.078336 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.078337 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.093229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7905 %
Double Excitation Contribution (+/-): 2.1774 % / 8.0321 %
||T1||/||T2|| : 2.9656
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 | 13 | | -0.639725 |
| 3 2 | 2 1 | 8 | | -0.640151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.111744 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.076718 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.081701 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.076634 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.111515 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.081646 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.111667 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.111443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.189516
Printed all double excitations greater than 0.063905
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9369463837899303
Iter. 1: Coupled cluster CCSD energy : -112.6224168521753057
Iter. 2: Coupled cluster CCSD energy : -112.7807277526412264
Iter. 3: Coupled cluster CCSD energy : -112.8088863425612658
Iter. 4: Coupled cluster CCSD energy : -112.8031531863691583
Iter. 5: Coupled cluster CCSD energy : -112.7942000910453544
Iter. 6: Coupled cluster CCSD energy : -112.7914570157459480
Iter. 7: Coupled cluster CCSD energy : -112.7903797057962123
Iter. 8: Coupled cluster CCSD energy : -112.7901315226058188
Iter. 9: Coupled cluster CCSD energy : -112.7900500587034571
Iter. 10: Coupled cluster CCSD energy : -112.7901023110609344
Iter. 11: Coupled cluster CCSD energy : -112.7900805798188344
Iter. 12: Coupled cluster CCSD energy : -112.7900746123200406
Iter. 13: Coupled cluster CCSD energy : -112.7900793395965309
Iter. 14: Coupled cluster CCSD energy : -112.7900807166964654
Iter. 15: Coupled cluster CCSD energy : -112.7900820988926256
Iter. 16: Coupled cluster CCSD energy : -112.7900826763017079
Iter. 17: Coupled cluster CCSD energy : -112.7900825836562007
Iter. 18: Coupled cluster CCSD energy : -112.7900826617067906
Iter. 19: Coupled cluster CCSD energy : -112.7900826378423602
Iter. 20: Coupled cluster CCSD energy : -112.7900826485951171
Iter. 21: Coupled cluster CCSD energy : -112.7900826544502166
CCSD energy converged to within 0.10D-07 is -112.790082654450
Final 2-norm of the CC vector function: 5.60263799D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4172265662
Total RSTAR energy: -112.9369463838
Total CCSD energy: -112.7900826545
+--------------------------------------------+
! 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: 1937
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
3 4.66895815D-01 1.74028246D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09208507
2 0.18763155
3 0.46689582
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00174028
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0920850677 2.5057621560
2 0.1876319198 5.1057242601
3 0.4558034784 12.4030435737
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.697997586795253
@@ 1 2 -112.602450734636975
@@ 1 3 -112.334279176095464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3798 %
Double Excitation Contribution : 10.6202 %
||T1||/||T2|| : 2.9010
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 | 34 | | 0.663936 |
| 3 3 | 1 1 | 39 | | -0.663936 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.088553 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.088553 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.171750 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.171750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.189082
Printed all double excitations greater than 0.065177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2846 %
Double Excitation Contribution : 10.7154 %
||T1||/||T2|| : 2.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.433582 |
| 2 2 | 1 1 | 34 | | 0.585892 |
| 3 3 | 1 1 | 39 | | 0.585892 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.145719 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.156427 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.145719 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.088960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.188981
Printed all double excitations greater than 0.065469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7141 %
Double Excitation Contribution : 93.2859 %
||T1||/||T2|| : 0.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.218442 |
| 1 1 | 1 3 | 23 | | 0.099574 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.271488 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.579711 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.271488 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.579711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.051823
Printed all double excitations greater than 0.193169
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.0450445632 1.2257249155
2 0.0709109240 1.9295843989
3 0.2298495364 6.2545240447
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.745038091260014
@@ 1 2 -112.719171730404682
@@ 1 3 -112.560233118077392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7687 %
Double Excitation Contribution (+/-): 1.1993 % / 1.0320 %
||T1||/||T2|| : 6.6194
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 | 34 | | 0.689364 |
| 3 3 | 1 1 | 39 | | 0.689364 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043985 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.049372 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043985 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.049372 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.079164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0973 %
Double Excitation Contribution (+/-): 0.3407 % / 2.5620 %
||T1||/||T2|| : 5.7836
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 | 34 | | -0.691921 |
| 3 3 | 1 1 | 39 | | 0.691921 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.053828 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053828 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.116405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5657 %
Double Excitation Contribution (+/-): 0.2792 % / 1.1551 %
||T1||/||T2|| : 8.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.969671 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.027220 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.038482 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030899 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.027220 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.038482 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023953
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.1406594590 3.8275385818
2 0.2449536751 6.6655285672
3 0.3848889977 10.4733623943
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.649423195442296
@@ 2 2 -112.545128979334692
@@ 2 3 -112.405193656761156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2098 %
Double Excitation Contribution : 9.7902 %
||T1||/||T2|| : 3.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.939361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088618 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087981 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.186311 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.103501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189958
Printed all double excitations greater than 0.062578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9061 %
Double Excitation Contribution : 11.0939 %
||T1||/||T2|| : 2.8309
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 | 16 | | 0.932862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.223485 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.121577 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.101758 |
| 3 3 2 1 | 4 2 1 3 | 10 12 | 1390 | -0.072192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.188580
Printed all double excitations greater than 0.066615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5367 %
Double Excitation Contribution : 64.4633 %
||T1||/||T2|| : 0.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.575069 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.349697 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.438025 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.274031 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.355808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.119225
Printed all double excitations greater than 0.160578
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1011514330 2.7524705055
2 0.2037446437 5.5441737813
3 0.2910438254 7.9197053543
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.688931221497299
@@ 2 2 -112.586338010717114
@@ 2 3 -112.499038829072916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.2781 % / 1.7048 %
||T1||/||T2|| : 7.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.031651 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.028340 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.070794 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.049845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3777 %
Double Excitation Contribution (+/-): 0.2251 % / 2.3972 %
||T1||/||T2|| : 6.0938
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 | 16 | | 0.967632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.105302 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.034817 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.070111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9775 %
Double Excitation Contribution (+/-): 0.7083 % / 11.3143 %
||T1||/||T2|| : 2.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.904121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.076274 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.116982 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.095735 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.115752 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.167727 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.167393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.187593
Printed all double excitations greater than 0.069347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.1406594590 3.8275385818
2 0.2449536751 6.6655285672
3 0.3848889977 10.4733623943
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.649423195442296
@@ 3 2 -112.545128979334706
@@ 3 3 -112.405193656761156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2098 %
Double Excitation Contribution : 9.7902 %
||T1||/||T2|| : 3.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.939361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088618 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087981 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.103501 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.186311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189958
Printed all double excitations greater than 0.062578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9061 %
Double Excitation Contribution : 11.0939 %
||T1||/||T2|| : 2.8309
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 | 18 | | 0.932862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.121577 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.223485 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.101758 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | 1528 | -0.072192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.188580
Printed all double excitations greater than 0.066615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5367 %
Double Excitation Contribution : 64.4633 %
||T1||/||T2|| : 0.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.575069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.349697 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.438025 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.355808 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.274031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.119225
Printed all double excitations greater than 0.160578
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1011514330 2.7524705055
2 0.2037446437 5.5441737813
3 0.2910438254 7.9197053543
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.688931221497299
@@ 3 2 -112.586338010717114
@@ 3 3 -112.499038829072916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.2781 % / 1.7048 %
||T1||/||T2|| : 7.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964517 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049845 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.031651 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.028340 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.070794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3777 %
Double Excitation Contribution (+/-): 0.2251 % / 2.3972 %
||T1||/||T2|| : 6.0938
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 | 18 | | 0.967632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.070111 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.105302 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.034817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9775 %
Double Excitation Contribution (+/-): 0.7083 % / 11.3143 %
||T1||/||T2|| : 2.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.904121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.095735 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.116982 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.115752 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.076274 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.167393 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.167727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.187593
Printed all double excitations greater than 0.069347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.0890976658 2.4244708165
2 0.0920843701 2.5057431750
3 0.4317497967 11.7485096013
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.700984988643043
@@ 4 2 -112.697998284332726
@@ 4 3 -112.358332857723127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4950 %
Double Excitation Contribution : 12.5050 %
||T1||/||T2|| : 2.6451
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 | 12 | | 0.656931 |
| 3 2 | 1 1 | 7 | | -0.656931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.144156 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.091209 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.144156 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.144156 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.091209 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.144156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.187077
Printed all double excitations greater than 0.070725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1375 %
Double Excitation Contribution : 15.8625 %
||T1||/||T2|| : 2.3031
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 | 12 | | 0.644172 |
| 3 2 | 1 1 | 7 | | 0.644172 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.173446 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.085918 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.159819 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.159819 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.085918 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.173446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.183453
Printed all double excitations greater than 0.079655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4051 %
Double Excitation Contribution : 99.5949 %
||T1||/||T2|| : 0.0638
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 | 12 | | 0.017536 |
| 3 2 | 1 1 | 7 | | 0.017537 |
| 4 1 | 1 3 | 5 | | 0.057337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.234255 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.234255 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.891838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.012729
Printed all double excitations greater than 0.199595
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.0709090313 1.9295328943
2 0.0833528575 2.2681466295
3 0.3863919744 10.5142604703
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.719173623163016
@@ 4 2 -112.706729796983652
@@ 4 3 -112.403690680077645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0972 %
Double Excitation Contribution (+/-): 0.3407 % / 2.5622 %
||T1||/||T2|| : 5.7835
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 | 12 | | 0.691922 |
| 3 2 | 1 1 | 7 | | 0.691921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064645 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.053826 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051768 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051768 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.053826 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2201 %
Double Excitation Contribution (+/-): 0.2953 % / 3.4846 %
||T1||/||T2|| : 5.0454
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 | 12 | | -0.688997 |
| 3 2 | 1 1 | 7 | | 0.688996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.081352 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.051916 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060801 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.060801 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051916 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.081353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0922 %
Double Excitation Contribution (+/-): 5.4530 % / 94.4548 %
||T1||/||T2|| : 0.0304
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 | 12 | | 0.019843 |
| 3 2 | 1 1 | 7 | | -0.019843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.254547 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.220087 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.254547 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.859216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.006073
Printed all double excitations greater than 0.199908
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.7900826544502166
Iter. 1: Coupled cluster CC3 energy : -112.8702953789383514
Iter. 2: Coupled cluster CC3 energy : -112.8630721436820750
Iter. 3: Coupled cluster CC3 energy : -112.8880501685993636
Iter. 4: Coupled cluster CC3 energy : -112.8985988275278345
Iter. 5: Coupled cluster CC3 energy : -112.8974491118889034
Iter. 6: Coupled cluster CC3 energy : -112.8978658266967301
Iter. 7: Coupled cluster CC3 energy : -112.8977694107713461
Iter. 8: Coupled cluster CC3 energy : -112.8978110169744866
Iter. 9: Coupled cluster CC3 energy : -112.8978072654874154
Iter. 10: Coupled cluster CC3 energy : -112.8978033485311983
Iter. 11: Coupled cluster CC3 energy : -112.8978024074596931
Iter. 12: Coupled cluster CC3 energy : -112.8978020062083516
Iter. 13: Coupled cluster CC3 energy : -112.8978017388623982
Iter. 14: Coupled cluster CC3 energy : -112.8978015142189975
Iter. 15: Coupled cluster CC3 energy : -112.8978015013091465
Iter. 16: Coupled cluster CC3 energy : -112.8978015055642175
CC3 energy converged to within 0.10D-07 is -112.897801505564
Final 2-norm of the CC vector function: 6.61720268D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4172265662
Total RSTAR energy: -112.7900826545
Total CC3 energy: -112.8978015056
+--------------------------------------------+
! 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: 1937
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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.455803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0441410584 1.2011392994
2 0.1433221290 3.8999935188
3 0.1667879395 4.5385307034
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.853660447168252
@@ 1 2 -112.754479376536551
@@ 1 3 -112.731013566060014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9383 %
Double Excitation Contribution : 70.0617 %
||T1||/||T2|| : 0.6537
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 | 34 | | 0.381522 |
| 3 3 | 1 1 | 39 | | 0.381522 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.219403 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.698372 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.219403 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.196991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.109432
Printed all double excitations greater than 0.167406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7073 %
Double Excitation Contribution : 30.2927 %
||T1||/||T2|| : 1.5169
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 | 34 | | 0.584554 |
| 3 3 | 1 1 | 39 | | -0.584554 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.344396 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.115816 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.344396 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.115816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.166982
Printed all double excitations greater than 0.110078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8957 %
Double Excitation Contribution : 31.1043 %
||T1||/||T2|| : 1.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.312053 |
| 2 2 | 1 1 | 34 | | 0.540308 |
| 3 3 | 1 1 | 39 | | 0.540308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.118938 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.118938 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.309470 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.368553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.166007
Printed all double excitations greater than 0.111543
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
2 2.44562330D-01-2.11481859D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.44562330D-01 2.11481859D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16242673
2 0.24456233
3 0.24456233
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 -0.02114819
3 0.02114819
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.35854999D-01 3.15477286D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.35854999D-01-3.15477286D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16209404
2 0.23585500
3 0.23585500
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03154773
3 -0.03154773
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.34193100D-01-3.69128479D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.34193100D-01 3.69128479D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15818950
2 0.23419310
3 0.23419310
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 -0.03691285
3 0.03691285
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33629146D-01 3.73875770D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33629146D-01-3.73875770D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15742102
2 0.23362915
3 0.23362915
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03738758
3 -0.03738758
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33453014D-01 3.78964853D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33453014D-01-3.78964853D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15709487
2 0.23345301
3 0.23345301
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03789649
3 -0.03789649
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33377137D-01 3.79061670D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33377137D-01-3.79061670D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15683655
2 0.23337714
3 0.23337714
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03790617
3 -0.03790617
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33288368D-01 3.79122942D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33288368D-01-3.79122942D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15689132
2 0.23328837
3 0.23328837
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791229
3 -0.03791229
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33350892D-01 3.78996370D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33350892D-01-3.78996370D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690988
2 0.23335089
3 0.23335089
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03789964
3 -0.03789964
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33347581D-01 3.79356575D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33347581D-01-3.79356575D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23334758
3 0.23334758
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03793566
3 -0.03793566
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33352679D-01 3.79714697D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33352679D-01-3.79714697D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23335268
3 0.23335268
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03797147
3 -0.03797147
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33270785D-01 3.79367113D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33270785D-01-3.79367113D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23327079
3 0.23327079
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03793671
3 -0.03793671
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33216202D-01 3.79108493D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33216202D-01-3.79108493D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23321620
3 0.23321620
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791085
3 -0.03791085
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33247359D-01 3.78706340D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33247359D-01-3.78706340D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23324736
3 0.23324736
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03787063
3 -0.03787063
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33290641D-01 3.78685742D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33290641D-01-3.78685742D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23329064
3 0.23329064
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03786857
3 -0.03786857
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33262044D-01 3.78710008D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33262044D-01-3.78710008D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23326204
3 0.23326204
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03787100
3 -0.03787100
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33269375D-01 3.78376537D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33269375D-01-3.78376537D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23326937
3 0.23326937
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783765
3 -0.03783765
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33242848D-01 3.77966319D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33242848D-01-3.77966319D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23324285
3 0.23324285
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03779663
3 -0.03779663
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33218489D-01 3.78018991D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33218489D-01-3.78018991D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23321849
3 0.23321849
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03780190
3 -0.03780190
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33206959D-01 3.77885039D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33206959D-01-3.77885039D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23320696
3 0.23320696
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03778850
3 -0.03778850
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33219905D-01 3.77664050D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33219905D-01-3.77664050D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23321991
3 0.23321991
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03776640
3 -0.03776640
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33213194D-01 3.77601297D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33213194D-01-3.77601297D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23321319
3 0.23321319
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03776013
3 -0.03776013
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33211351D-01 3.77644881D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33211351D-01-3.77644881D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23321135
3 0.23321135
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03776449
3 -0.03776449
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33211578D-01 3.77741976D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33211578D-01-3.77741976D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23321158
3 0.23321158
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03777420
3 -0.03777420
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33209423D-01 3.77796176D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33209423D-01-3.77796176D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23320942
3 0.23320942
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03777962
3 -0.03777962
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33201025D-01 3.77816672D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33201025D-01-3.77816672D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23320102
3 0.23320102
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03778167
3 -0.03778167
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33199097D-01 3.77835619D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33199097D-01-3.77835619D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23319910
3 0.23319910
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03778356
3 -0.03778356
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33184907D-01 3.77806089D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33184907D-01-3.77806089D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23318491
3 0.23318491
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03778061
3 -0.03778061
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33186915D-01 3.77874031D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33186915D-01-3.77874031D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23318692
3 0.23318692
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03778740
3 -0.03778740
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33183873D-01 3.77936968D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33183873D-01-3.77936968D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23318387
3 0.23318387
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03779370
3 -0.03779370
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33190193D-01 3.77962820D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33190193D-01-3.77962820D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23319019
3 0.23319019
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03779628
3 -0.03779628
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33189285D-01 3.77866458D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33189285D-01-3.77866458D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23318929
3 0.23318929
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03778665
3 -0.03778665
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33189918D-01 3.77794393D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33189918D-01-3.77794393D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23318992
3 0.23318992
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03777944
3 -0.03777944
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33188890D-01 3.77767616D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33188890D-01-3.77767616D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23318889
3 0.23318889
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03777676
3 -0.03777676
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33194741D-01 3.77930145D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33194741D-01-3.77930145D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23319474
3 0.23319474
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03779301
3 -0.03779301
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33189264D-01 3.77838016D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33189264D-01-3.77838016D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23318926
3 0.23318926
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03778380
3 -0.03778380
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33191565D-01 3.77308893D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33191565D-01-3.77308893D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23319157
3 0.23319157
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03773089
3 -0.03773089
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33174393D-01 3.77332043D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33174393D-01-3.77332043D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23317439
3 0.23317439
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03773320
3 -0.03773320
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33174685D-01 3.77360388D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33174685D-01-3.77360388D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23317468
3 0.23317468
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03773604
3 -0.03773604
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33174902D-01 3.77390255D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33174902D-01-3.77390255D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23317490
3 0.23317490
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03773903
3 -0.03773903
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33169869D-01 3.77337245D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33169869D-01-3.77337245D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690830
2 0.23316987
3 0.23316987
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03773372
3 -0.03773372
==== 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 14:41:51 2019
Host name : nazare063.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 7 minutes 6 seconds
Total wall time used in DALTON: 49.80 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
========================
Reference in New Issue Copy Permalink