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BSE-PES/Data/diatomics/CO/DZ/co_co-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:37:58 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 1.37167768 Isotope 1
6 : 0.00000000 0.00000000 -1.82832232 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 -1.8283223221
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.660124 0.000000 1.000000 0.000000
IC 19.660124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25705.79 MHz ( 0.857453 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00348749 0.00886432 0.02956818
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681556 -11.339278 -1.364752 -0.801429 -0.534389
-0.283495
Huckel EWMO eigenvalues for symmetry : 2
-0.645071 -0.378029
Huckel EWMO eigenvalues for symmetry : 3
-0.645071 -0.378029
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:58 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.178545208 2.02D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.994719
@ MULPOP C 0.99; O -0.99;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.003105303 2.91D+00 1.75D-01 5 1 1 0
Virial theorem: -V/T = 2.025295
@ MULPOP C -0.63; O 0.63;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.413419285 5.71D-01 -4.10D-01 5 1 1 0
Virial theorem: -V/T = 2.013407
@ MULPOP C 0.17; O -0.17;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.436305953 9.74D-02 -2.29D-02 5 1 1 0
Virial theorem: -V/T = 2.009509
@ MULPOP C 0.43; O -0.43;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.439341569 8.09D-02 -3.04D-03 5 1 1 0
Virial theorem: -V/T = 2.009342
@ MULPOP C 0.45; O -0.45;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.443342548 3.43D-02 -4.00D-03 5 1 1 0
Virial theorem: -V/T = 2.009132
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 7 -112.443830762 5.45D-03 -4.88D-04 5 1 1 0
Virial theorem: -V/T = 2.008727
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 8 -112.443847235 2.37D-03 -1.65D-05 5 1 1 0
Virial theorem: -V/T = 2.008658
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -112.443847746 5.45D-04 -5.12D-07 5 1 1 0
Virial theorem: -V/T = 2.008654
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -112.443847778 4.86D-05 -3.19D-08 5 1 1 0
Virial theorem: -V/T = 2.008651
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -112.443847778 3.02D-05 -1.97D-10 5 1 1 0
Virial theorem: -V/T = 2.008651
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 12 -112.443847779 3.99D-06 -1.24D-10 5 1 1 0
Virial theorem: -V/T = 2.008651
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 13 -112.443847779 5.46D-07 -1.31D-12 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.443847778544 5.46D-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 -20.63103182 -11.52740126 -1.24135503 -0.80317518 -0.49747206
0.19488559 0.58557562 0.62500239 1.22717836 1.30831628
1.57802010 1.85952725 2.46501982 2.97415979 3.42888724
5.81508792
2 B1 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657
3.05563272
3 B2 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657
3.05563272
4 A2 1.30831628 2.97415979
E(LUMO) : -0.00526653 au (symmetry 2)
- E(HOMO) : -0.47342284 au (symmetry 3)
------------------------------------------
gap : 0.46815632 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.443847778544
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -127.443847778544
@ Final gradient norm: 0.000000546013
Date and time (Linux) : Wed Oct 9 14:37:58 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0001 0.9997 -0.0007 -0.0245 0.0010 -0.0116 -0.4437
2 C :s -0.0001 -0.0006 0.2461 -1.0374 0.2040 -0.3840 -1.8918
3 C :s 0.0011 0.0027 -0.0543 0.1445 0.0921 -0.1909 2.5516
4 C :pz 0.0003 0.0018 0.1300 0.0536 -0.7417 -0.6439 1.0042
5 C :pz 0.0006 -0.0013 -0.0335 0.0142 0.0852 -0.4420 -1.1984
6 C :dxx -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237
7 C :dyy -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237
8 C :dzz 0.0001 -0.0004 0.0126 -0.0078 -0.0286 0.0198 -0.1580
9 O :s 1.0003 0.0000 -0.0047 0.0030 0.0006 -0.0186 -0.0372
10 O :s 0.0020 0.0003 0.9114 0.3258 0.1656 0.2096 -0.1699
11 O :s -0.0008 -0.0001 -0.0000 0.0432 0.0830 0.4195 0.2834
12 O :pz -0.0015 -0.0004 -0.0488 0.2389 0.5766 -0.6526 0.1510
13 O :pz 0.0017 0.0004 -0.0019 -0.0083 0.0246 -0.3332 -0.0933
14 O :dxx -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136
15 O :dyy -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136
16 O :dzz -0.0007 -0.0001 0.0025 -0.0094 -0.0142 -0.0095 -0.0075
Orbital 8 9 10 11 12 13 14
1 C :s -0.4671 -0.0419 0.0000 -0.0587 -0.2629 -0.1612 0.0000
2 C :s -1.9292 -0.1631 0.0000 -0.1455 -1.0866 -2.5080 0.0000
3 C :s 2.8703 -0.0068 -0.0000 0.1724 1.9431 -0.3976 -0.0000
4 C :pz -1.0125 -0.2460 0.0000 -0.3584 0.1502 -0.0519 0.0000
5 C :pz 1.6900 0.0544 -0.0000 0.2414 1.0295 -0.2231 -0.0000
6 C :dxx -0.1105 0.0969 -0.4996 -0.2688 -0.1867 0.7878 0.0210
7 C :dyy -0.1105 0.0969 0.4996 -0.2688 -0.1867 0.7878 -0.0210
8 C :dzz -0.1278 -0.2668 0.0000 0.3328 0.5225 0.6432 -0.0000
9 O :s 0.0289 0.2537 0.0000 -0.2219 0.6337 -0.1449 0.0000
10 O :s -0.0449 1.2069 0.0000 -1.0339 2.3934 -0.6411 0.0000
11 O :s -0.7377 -1.3665 -0.0000 1.1681 -4.1850 1.0060 -0.0000
12 O :pz -0.2587 1.0056 -0.0000 0.9928 -0.2551 0.1800 -0.0000
13 O :pz 0.5089 -1.4755 0.0000 -1.0661 1.2661 -0.2879 0.0000
14 O :dxx 0.0202 0.0812 -0.0127 -0.0490 0.0860 -0.0520 -0.4999
15 O :dyy 0.0202 0.0812 0.0127 -0.0490 0.0860 -0.0520 0.4999
16 O :dzz -0.0250 0.0444 0.0000 -0.0475 0.2660 0.0747 0.0000
Orbital 15
1 C :s 0.1143
2 C :s 0.8584
3 C :s -0.5558
4 C :pz -0.3572
5 C :pz -0.2773
6 C :dxx -0.0834
7 C :dyy -0.0834
8 C :dzz -0.5358
9 O :s -0.2437
10 O :s -0.9334
11 O :s 1.5341
12 O :pz 0.1351
13 O :pz -0.7116
14 O :dxx -0.3081
15 O :dyy -0.3081
16 O :dzz 0.5813
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060
2 C :px -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129
3 C :dxz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419
4 O :px -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831
5 O :px -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588
6 O :dxz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060
2 C :py -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129
3 C :dyz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419
4 O :py -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831
5 O :py -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588
6 O :dyz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9993 -0.0420
2 O :dxy -0.0254 0.9998
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:37:58 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.8151423828341393
Iter. 1: Coupled cluster CC2 energy : -112.8051595330937431
Iter. 2: Coupled cluster CC2 energy : -112.8549994896029176
Iter. 3: Coupled cluster CC2 energy : -112.9449716644577251
Iter. 4: Coupled cluster CC2 energy : -112.9465800626284562
Iter. 5: Coupled cluster CC2 energy : -112.9399528971836020
Iter. 6: Coupled cluster CC2 energy : -112.9453381552039275
Iter. 7: Coupled cluster CC2 energy : -112.9443451760824217
Iter. 8: Coupled cluster CC2 energy : -112.9451144613900624
Iter. 9: Coupled cluster CC2 energy : -112.9449845907382723
Iter. 10: Coupled cluster CC2 energy : -112.9449042379355745
Iter. 11: Coupled cluster CC2 energy : -112.9448916283234183
Iter. 12: Coupled cluster CC2 energy : -112.9448063315484490
Iter. 13: Coupled cluster CC2 energy : -112.9448033694594073
Iter. 14: Coupled cluster CC2 energy : -112.9447994685512668
Iter. 15: Coupled cluster CC2 energy : -112.9447985198005711
Iter. 16: Coupled cluster CC2 energy : -112.9447982647877637
Iter. 17: Coupled cluster CC2 energy : -112.9447982924074267
Iter. 18: Coupled cluster CC2 energy : -112.9447982845674261
CC2 energy converged to within 0.10D-07 is -112.944798284567
Final 2-norm of the CC vector function: 2.89255512D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4438477785
Total MP2 energy: -112.8151423828
Total CC2 energy: -112.9447982846
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2098508717 5.7103326954
2 0.2112960700 5.7496585424
3 0.4493034048 12.2261675745
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.734947412911836
@@ 1 2 -112.733502214583382
@@ 1 3 -112.495494879779216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6804 %
Double Excitation Contribution : 18.3196 %
||T1||/||T2|| : 2.1115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.218314 |
| 2 2 | 1 1 | 56 | | 0.610749 |
| 3 3 | 1 1 | 61 | | 0.610749 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164105 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.275378 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.164105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.180754
Printed all double excitations greater than 0.085603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4711 %
Double Excitation Contribution : 10.5289 %
||T1||/||T2|| : 2.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.663145 |
| 3 3 | 1 1 | 61 | | 0.663145 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.073697 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073697 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.169903 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.074751 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.169903 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.074751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.189178
Printed all double excitations greater than 0.064897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3523 %
Double Excitation Contribution : 12.6477 %
||T1||/||T2|| : 2.6280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.336367 |
| 1 1 | 1 5 | 45 | | 0.822384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.127124 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.158461 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.158461 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073202 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.123109 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.186925
Printed all double excitations greater than 0.071127
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1414629147 3.8494017238
2 0.1722988921 4.6884913505
3 0.3155626786 8.5868972892
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.803335369850672
@@ 1 2 -112.772499392517147
@@ 1 3 -112.629235605987517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2829 %
Double Excitation Contribution (+/-): 2.0335 % / 0.6836 %
||T1||/||T2|| : 5.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.688417 |
| 3 3 | 1 1 | 61 | | 0.688417 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.034649 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.034649 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6427 %
Double Excitation Contribution (+/-): 0.4705 % / 2.8867 %
||T1||/||T2|| : 5.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.689160 |
| 3 3 | 1 1 | 61 | | -0.689160 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.137650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6958 %
Double Excitation Contribution (+/-): 0.8094 % / 1.4948 %
||T1||/||T2|| : 6.5114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.204259 |
| 1 1 | 1 5 | 45 | | 0.947666 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.050209 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.063115 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.050209 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.063115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197682
Printed all double excitations greater than 0.030359
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2244033536 6.1063258725
2 0.3766547362 10.2492967409
3 0.4434325769 12.0664142202
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.720394930980476
@@ 2 2 -112.568143548378998
@@ 2 3 -112.501365707704991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2989 %
Double Excitation Contribution : 9.7011 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.939259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.148654 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.125450 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093253 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.095472 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.084489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8855 %
Double Excitation Contribution : 8.1145 %
||T1||/||T2|| : 3.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.947069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.161722 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.129656 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.071069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4214 %
Double Excitation Contribution : 23.5786 %
||T1||/||T2|| : 1.8003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.269740 |
| 2 1 | 1 4 | 16 | | 0.810718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | -0.102882 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.141377 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102329 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131175 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.271374 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.229227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.174839
Printed all double excitations greater than 0.097116
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1817910453 4.9467859806
2 0.3293648410 8.9624732350
3 0.3539975901 9.6327644332
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.763007239230859
@@ 2 2 -112.615433443521525
@@ 2 3 -112.590800694484017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5552 %
Double Excitation Contribution (+/-): 0.7098 % / 1.7350 %
||T1||/||T2|| : 6.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.238680 |
| 2 1 | 1 5 | 21 | | 0.947096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049016 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.050081 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065417 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.033125 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.035001 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.033411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2056 %
Double Excitation Contribution (+/-): 0.6406 % / 2.1538 %
||T1||/||T2|| : 5.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.870105 |
| 2 1 | 1 4 | 16 | | 0.436515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.072259 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.048870 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055356 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.045481 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.036543 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.046969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5136 %
Double Excitation Contribution (+/-): 0.8516 % / 2.6349 %
||T1||/||T2|| : 5.2614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.798674 |
| 2 1 | 1 4 | 16 | | -0.531658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.047994 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.054057 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.044411 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051416 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.050598 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.056981 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037344
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2244033536 6.1063258725
2 0.3766547362 10.2492967409
3 0.4434325769 12.0664142202
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.720394930980476
@@ 3 2 -112.568143548378998
@@ 3 3 -112.501365707704991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2989 %
Double Excitation Contribution : 9.7011 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.939259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.125450 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.148654 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084489 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093253 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.095472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8855 %
Double Excitation Contribution : 8.1145 %
||T1||/||T2|| : 3.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.947069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.071069 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.129656 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.161722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4214 %
Double Excitation Contribution : 23.5786 %
||T1||/||T2|| : 1.8003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.269740 |
| 3 1 | 1 4 | 16 | | 0.810718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102329 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.141377 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131175 |
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | -0.102882 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.229227 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.271374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.174839
Printed all double excitations greater than 0.097116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1817910453 4.9467859806
2 0.3293648410 8.9624732350
3 0.3539975901 9.6327644332
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.763007239230859
@@ 3 2 -112.615433443521525
@@ 3 3 -112.590800694484017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5552 %
Double Excitation Contribution (+/-): 0.7098 % / 1.7350 %
||T1||/||T2|| : 6.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.238680 |
| 3 1 | 1 5 | 21 | | 0.947096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065417 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049016 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.033125 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.035001 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.033411 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.050081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2056 %
Double Excitation Contribution (+/-): 0.6406 % / 2.1538 %
||T1||/||T2|| : 5.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.870105 |
| 3 1 | 1 4 | 16 | | 0.436515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055356 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.046969 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.045481 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.072259 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.036543 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.048870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5136 %
Double Excitation Contribution (+/-): 0.8516 % / 2.6349 %
||T1||/||T2|| : 5.2614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.798674 |
| 3 1 | 1 4 | 16 | | -0.531658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.047994 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051416 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.071393 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.050598 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.054057 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.056981 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.044411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037344
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1973178471 5.3692917501
2 0.2112972551 5.7496907898
3 0.7350938486 20.0029211453
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.747480437422979
@@ 4 2 -112.733501029514130
@@ 4 3 -112.209704435943976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9639 %
Double Excitation Contribution : 13.0361 %
||T1||/||T2|| : 2.5828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.653886 |
| 3 2 | 1 1 | 11 | | -0.653821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.149838 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.149844 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.149855 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.149856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.186509
Printed all double excitations greater than 0.072211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1330 %
Double Excitation Contribution : 15.8670 %
||T1||/||T2|| : 2.3027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.642987 |
| 3 2 | 1 1 | 11 | | 0.643129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.170987 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.158564 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.158522 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.170956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.183448
Printed all double excitations greater than 0.079667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6912 %
Double Excitation Contribution : 23.3088 %
||T1||/||T2|| : 1.8139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | -0.594182 |
| 3 2 | 2 1 | 12 | | -0.594102 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.099226 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.195061 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.099224 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.194951 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.194975 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.195087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.175147
Printed all double excitations greater than 0.096558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723044065 4.6886414068
2 0.1936852125 5.2704427337
3 0.7370799911 20.0569668305
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.772493878050128
@@ 4 2 -112.751113072047289
@@ 4 3 -112.207718293496896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6428 %
Double Excitation Contribution (+/-): 0.4705 % / 2.8867 %
||T1||/||T2|| : 5.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689105 |
| 3 2 | 1 1 | 11 | | 0.689212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.072092 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065572 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.065559 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.072082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7174 %
Double Excitation Contribution (+/-): 0.5096 % / 3.7730 %
||T1||/||T2|| : 4.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686043 |
| 3 2 | 1 1 | 11 | | -0.685960 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.084678 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.071535 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.071538 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.084689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4846 %
Double Excitation Contribution (+/-): 1.8817 % / 6.6337 %
||T1||/||T2|| : 3.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | -0.653201 |
| 3 2 | 2 1 | 12 | | -0.652115 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.063419 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.074479 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.102265 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.063577 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.102268 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.074605 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.102446 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.102433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058362
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9447982845674261
Iter. 1: Coupled cluster CCSD energy : -112.6812057359434789
Iter. 2: Coupled cluster CCSD energy : -112.8020228630837067
Iter. 3: Coupled cluster CCSD energy : -112.8289362659331942
Iter. 4: Coupled cluster CCSD energy : -112.8257065712134875
Iter. 5: Coupled cluster CCSD energy : -112.8200335658252271
Iter. 6: Coupled cluster CCSD energy : -112.8183839894761888
Iter. 7: Coupled cluster CCSD energy : -112.8176554464332639
Iter. 8: Coupled cluster CCSD energy : -112.8174895861823188
Iter. 9: Coupled cluster CCSD energy : -112.8174379689545503
Iter. 10: Coupled cluster CCSD energy : -112.8174660132521012
Iter. 11: Coupled cluster CCSD energy : -112.8174489716001148
Iter. 12: Coupled cluster CCSD energy : -112.8174442771827017
Iter. 13: Coupled cluster CCSD energy : -112.8174441052426431
Iter. 14: Coupled cluster CCSD energy : -112.8174443495962436
Iter. 15: Coupled cluster CCSD energy : -112.8174446504642816
Iter. 16: Coupled cluster CCSD energy : -112.8174448881865857
Iter. 17: Coupled cluster CCSD energy : -112.8174448588566747
Iter. 18: Coupled cluster CCSD energy : -112.8174448968308639
Iter. 19: Coupled cluster CCSD energy : -112.8174448958486238
CCSD energy converged to within 0.10D-07 is -112.817444895849
Final 2-norm of the CC vector function: 1.30294645D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4438477785
Total RSTAR energy: -112.9447982846
Total CCSD energy: -112.8174448958
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1055871339 2.8731720681
2 0.2069771476 5.6321346863
3 0.4774384496 12.9917610894
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.711857761951023
@@ 1 2 -112.610467748239685
@@ 1 3 -112.340006446223583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1046 %
Double Excitation Contribution : 9.8954 %
||T1||/||T2|| : 3.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.666637 |
| 3 3 | 1 1 | 61 | | 0.666637 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.075268 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.075268 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.169318 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.169318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.189847
Printed all double excitations greater than 0.062914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8082 %
Double Excitation Contribution : 10.1918 %
||T1||/||T2|| : 2.9685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.449194 |
| 2 2 | 1 1 | 56 | | 0.580871 |
| 3 3 | 1 1 | 61 | | 0.580871 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.142729 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.147414 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.142729 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.092106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189534
Printed all double excitations greater than 0.063849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9180 %
Double Excitation Contribution : 98.0820 %
||T1||/||T2|| : 0.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.098238 |
| 1 1 | 1 5 | 45 | | 0.045201 |
| 1 1 | 2 5 | 46 | | 0.062196 |
| 1 1 | 6 5 | 50 | | 0.034405 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.290369 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.593612 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.290369 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.593612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.027698
Printed all double excitations greater than 0.198073
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0563183098 1.5324991660
2 0.0834216156 2.2700176326
3 0.2557497380 6.9593043836
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.761126586051191
@@ 1 2 -112.734023280281491
@@ 1 3 -112.561695157799974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0255 %
Double Excitation Contribution (+/-): 1.0746 % / 0.9000 %
||T1||/||T2|| : 7.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.690888 |
| 3 3 | 1 1 | 61 | | 0.690888 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039560 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043180 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.039560 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043180 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.076189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3822 %
Double Excitation Contribution (+/-): 0.2944 % / 2.3234 %
||T1||/||T2|| : 6.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.692871 |
| 3 3 | 1 1 | 61 | | -0.692871 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.046539 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.046539 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.113139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5871 %
Double Excitation Contribution (+/-): 0.2707 % / 1.1423 %
||T1||/||T2|| : 8.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.968441 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.026997 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.039794 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027124 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.026997 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.039794 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527476152 4.1564740455
2 0.2742585680 7.4629552677
3 0.3866737492 10.5219279540
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.664697280605509
@@ 2 2 -112.543186327812592
@@ 2 3 -112.430771146627720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1835 %
Double Excitation Contribution : 8.8165 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.060525 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073953 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.090995 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.169457 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.093680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5559 %
Double Excitation Contribution : 10.4441 %
||T1||/||T2|| : 2.9283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.933511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.211056 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.114552 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.095816 |
| 4 3 1 1 | 2 1 4 5 | 8 21 | 2878 | -0.067744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189268
Printed all double excitations greater than 0.064635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6237 %
Double Excitation Contribution : 60.3763 %
||T1||/||T2|| : 0.8101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.605397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.326718 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.442926 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.168775 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.255501 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.344180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.125895
Printed all double excitations greater than 0.155404
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1110962646 3.0230831390
2 0.2325771343 6.3287457611
3 0.2986785645 8.1274571740
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.706348631298013
@@ 2 2 -112.584867761504142
@@ 2 3 -112.518766331343514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1716 %
Double Excitation Contribution (+/-): 0.2616 % / 1.5669 %
||T1||/||T2|| : 7.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.966313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035131 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028959 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.065858 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.041778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5575 %
Double Excitation Contribution (+/-): 0.2072 % / 2.2353 %
||T1||/||T2|| : 6.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.963959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.099859 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.031955 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.065160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3381 %
Double Excitation Contribution (+/-): 0.6788 % / 9.9831 %
||T1||/||T2|| : 2.8947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.902887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.090661 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.068282 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.103614 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.116974 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.153975 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.160866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.189038
Printed all double excitations greater than 0.065305
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527476152 4.1564740455
2 0.2742585680 7.4629552677
3 0.3866737492 10.5219279540
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.664697280605509
@@ 3 2 -112.543186327812606
@@ 3 3 -112.430771146627720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1835 %
Double Excitation Contribution : 8.8165 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.060525 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073953 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.093680 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.090995 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.169457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5559 %
Double Excitation Contribution : 10.4441 %
||T1||/||T2|| : 2.9283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.933511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.095816 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.114552 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.211056 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | 3066 | -0.067744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189268
Printed all double excitations greater than 0.064635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6237 %
Double Excitation Contribution : 60.3763 %
||T1||/||T2|| : 0.8101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.605397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.326718 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.168775 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.442926 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.344180 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.255501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.125895
Printed all double excitations greater than 0.155404
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1110962646 3.0230831390
2 0.2325771343 6.3287457611
3 0.2986785645 8.1274571740
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.706348631298013
@@ 3 2 -112.584867761504157
@@ 3 3 -112.518766331343514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1716 %
Double Excitation Contribution (+/-): 0.2616 % / 1.5669 %
||T1||/||T2|| : 7.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.966313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035131 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028959 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041778 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.065858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5575 %
Double Excitation Contribution (+/-): 0.2072 % / 2.2353 %
||T1||/||T2|| : 6.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.963959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.065160 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.099859 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.031955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3381 %
Double Excitation Contribution (+/-): 0.6788 % / 9.9831 %
||T1||/||T2|| : 2.8947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.902887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.068282 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.090661 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.103614 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.116974 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.160866 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.153975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.189038
Printed all double excitations greater than 0.065305
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1028310813 2.7981760626
2 0.1055839862 2.8730864161
3 0.4538251756 12.3492112183
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.714613814524597
@@ 4 2 -112.711860909605718
@@ 4 3 -112.363619720214871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3535 %
Double Excitation Contribution : 11.6465 %
||T1||/||T2|| : 2.7543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.660161 |
| 3 2 | 1 1 | 11 | | -0.660161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.141433 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.078609 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.141433 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.141433 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.078609 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.141433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.187993
Printed all double excitations greater than 0.068254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9884 %
Double Excitation Contribution : 15.0116 %
||T1||/||T2|| : 2.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.647436 |
| 3 2 | 1 1 | 11 | | 0.647436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.171198 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.157666 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.157666 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.171198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.184378
Printed all double excitations greater than 0.077490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4073 %
Double Excitation Contribution : 99.5927 %
||T1||/||T2|| : 0.0639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.062408 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.235099 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.235099 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.895740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.012764
Printed all double excitations greater than 0.199592
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0834238345 2.2700780136
2 0.0964334338 2.6240872176
3 0.4082294945 11.1084896212
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.734021061321044
@@ 4 2 -112.721011462056765
@@ 4 3 -112.409215401327714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3822 %
Double Excitation Contribution (+/-): 0.2944 % / 2.3234 %
||T1||/||T2|| : 6.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.692841 |
| 3 2 | 1 1 | 11 | | 0.692902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063078 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046543 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.050072 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050066 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046537 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5246 %
Double Excitation Contribution (+/-): 0.2569 % / 3.2185 %
||T1||/||T2|| : 5.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.690109 |
| 3 2 | 1 1 | 11 | | -0.690091 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.079855 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.044387 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.059238 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.059240 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.044392 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0086 %
Double Excitation Contribution (+/-): 6.0633 % / 93.9281 %
||T1||/||T2|| : 0.0093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.005153 |
| 2 3 | 3 1 | 18 | | 0.003713 |
| 3 2 | 2 1 | 12 | | -0.005152 |
| 3 2 | 3 1 | 13 | | -0.003706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.252223 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.232645 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.252224 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.859542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.001859
Printed all double excitations greater than 0.199991
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.8174448958486238
Iter. 1: Coupled cluster CC3 energy : -112.8936248098674042
Iter. 2: Coupled cluster CC3 energy : -112.8847776964569931
Iter. 3: Coupled cluster CC3 energy : -112.9006357781024690
Iter. 4: Coupled cluster CC3 energy : -112.9073197836879388
Iter. 5: Coupled cluster CC3 energy : -112.9067718871653057
Iter. 6: Coupled cluster CC3 energy : -112.9070047500484435
Iter. 7: Coupled cluster CC3 energy : -112.9070050326102432
Iter. 8: Coupled cluster CC3 energy : -112.9070558725392601
Iter. 9: Coupled cluster CC3 energy : -112.9070420983209146
Iter. 10: Coupled cluster CC3 energy : -112.9070452368162307
Iter. 11: Coupled cluster CC3 energy : -112.9070440957978718
Iter. 12: Coupled cluster CC3 energy : -112.9070463312446293
Iter. 13: Coupled cluster CC3 energy : -112.9070477113960322
Iter. 14: Coupled cluster CC3 energy : -112.9070479866410750
Iter. 15: Coupled cluster CC3 energy : -112.9070480196108406
Iter. 16: Coupled cluster CC3 energy : -112.9070480148908189
CC3 energy converged to within 0.10D-07 is -112.907048014891
Final 2-norm of the CC vector function: 8.35262540D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4438477785
Total RSTAR energy: -112.8174448958
Total CC3 energy: -112.9070480149
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
2 2.18245631D-01 3.64032597D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.18245631D-01-3.64032597D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14852091
2 0.21824563
3 0.21824563
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03640326
3 -0.03640326
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.89265237D-01 4.65494529D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.89265237D-01-4.65494529D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14651864
2 0.18926524
3 0.18926524
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04654945
3 -0.04654945
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.69254091D-01 4.23491937D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.69254091D-01-4.23491937D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14657948
2 0.16925409
3 0.16925409
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04234919
3 -0.04234919
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.64045836D-01 3.92349406D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.64045836D-01-3.92349406D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14697462
2 0.16404584
3 0.16404584
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03923494
3 -0.03923494
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63192837D-01 3.45890750D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63192837D-01-3.45890750D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14695688
2 0.16319284
3 0.16319284
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03458907
3 -0.03458907
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63378874D-01 3.34570674D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63378874D-01-3.34570674D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14695752
2 0.16337887
3 0.16337887
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03345707
3 -0.03345707
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63405714D-01 3.34776213D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63405714D-01-3.34776213D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694496
2 0.16340571
3 0.16340571
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03347762
3 -0.03347762
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63439575D-01 3.34683248D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63439575D-01-3.34683248D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16343958
3 0.16343958
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03346832
3 -0.03346832
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63344338D-01 3.35106323D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63344338D-01-3.35106323D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16334434
3 0.16334434
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03351063
3 -0.03351063
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63217722D-01 3.35609567D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63217722D-01-3.35609567D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16321772
3 0.16321772
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03356096
3 -0.03356096
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63172099D-01 3.35745150D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63172099D-01-3.35745150D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16317210
3 0.16317210
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03357452
3 -0.03357452
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62850144D-01 3.36088144D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62850144D-01-3.36088144D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16285014
3 0.16285014
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03360881
3 -0.03360881
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62883293D-01 3.36466972D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62883293D-01-3.36466972D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16288329
3 0.16288329
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03364670
3 -0.03364670
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62774779D-01 3.36281370D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62774779D-01-3.36281370D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16277478
3 0.16277478
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03362814
3 -0.03362814
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62770351D-01 3.36454755D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62770351D-01-3.36454755D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16277035
3 0.16277035
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03364548
3 -0.03364548
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62775366D-01 3.36504519D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62775366D-01-3.36504519D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16277537
3 0.16277537
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365045
3 -0.03365045
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62773152D-01 3.36532903D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62773152D-01-3.36532903D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16277315
3 0.16277315
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365329
3 -0.03365329
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62782493D-01 3.36523153D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62782493D-01-3.36523153D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278249
3 0.16278249
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365232
3 -0.03365232
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62796115D-01 3.36536354D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62796115D-01-3.36536354D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279612
3 0.16279612
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365364
3 -0.03365364
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62802360D-01 3.36538434D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62802360D-01-3.36538434D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16280236
3 0.16280236
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365384
3 -0.03365384
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62799341D-01 3.36537553D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62799341D-01-3.36537553D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279934
3 0.16279934
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365376
3 -0.03365376
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62774461D-01 3.36590748D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62774461D-01-3.36590748D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16277446
3 0.16277446
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365907
3 -0.03365907
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62768683D-01 3.36617242D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62768683D-01-3.36617242D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16276868
3 0.16276868
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366172
3 -0.03366172
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62797833D-01 3.36529017D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62797833D-01-3.36529017D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279783
3 0.16279783
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365290
3 -0.03365290
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62790253D-01 3.36556988D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62790253D-01-3.36556988D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279025
3 0.16279025
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365570
3 -0.03365570
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62786066D-01 3.36575436D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62786066D-01-3.36575436D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278607
3 0.16278607
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365754
3 -0.03365754
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62787933D-01 3.36600529D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62787933D-01-3.36600529D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278793
3 0.16278793
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366005
3 -0.03366005
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62796782D-01 3.36643387D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62796782D-01-3.36643387D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279678
3 0.16279678
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366434
3 -0.03366434
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62791397D-01 3.36646946D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62791397D-01-3.36646946D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279140
3 0.16279140
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366469
3 -0.03366469
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62787639D-01 3.36648567D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62787639D-01-3.36648567D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278764
3 0.16278764
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366486
3 -0.03366486
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62787045D-01 3.36683425D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62787045D-01-3.36683425D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278704
3 0.16278704
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366834
3 -0.03366834
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62785018D-01 3.36720171D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62785018D-01-3.36720171D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278502
3 0.16278502
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03367202
3 -0.03367202
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62787603D-01 3.36693240D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62787603D-01-3.36693240D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278760
3 0.16278760
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366932
3 -0.03366932
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62785175D-01 3.36663569D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62785175D-01-3.36663569D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278518
3 0.16278518
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366636
3 -0.03366636
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62793378D-01 3.36634200D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62793378D-01-3.36634200D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279338
3 0.16279338
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366342
3 -0.03366342
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62794789D-01 3.36590247D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62794789D-01-3.36590247D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279479
3 0.16279479
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365902
3 -0.03365902
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62794393D-01 3.36597608D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62794393D-01-3.36597608D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16279439
3 0.16279439
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03365976
3 -0.03365976
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.62788958D-01 3.36618093D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.62788958D-01-3.36618093D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694038
2 0.16278896
3 0.16278896
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03366181
3 -0.03366181
==== 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 14:38:49 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 7 minutes 6 seconds
Total wall time used in DALTON: 51.05 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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