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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 14:40:54 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 1.32881275 Isotope 1
6 : 0.00000000 0.00000000 -1.77118725 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 -1.7711872495
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.450566 0.000000 1.000000 0.000000
IC 18.450566 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 27390.98 MHz ( 0.913665 cm-1)
@ Nuclear repulsion energy : 15.483870967742 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 0.00337851 0.00858731 0.02864417
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681689 -11.339496 -1.379495 -0.803170 -0.528561
-0.272488
Huckel EWMO eigenvalues for symmetry : 2
-0.649012 -0.374088
Huckel EWMO eigenvalues for symmetry : 3
-0.649012 -0.374088
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:54 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.233563404 1.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.996504
@ MULPOP C 0.92; O -0.92;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.172090213 2.42D+00 6.15D-02 5 1 1 0
Virial theorem: -V/T = 2.024167
@ MULPOP C -0.45; O 0.45;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.456325401 3.85D-01 -2.84D-01 5 1 1 0
Virial theorem: -V/T = 2.012023
@ MULPOP C 0.24; O -0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.468336476 9.45D-02 -1.20D-02 5 1 1 0
Virial theorem: -V/T = 2.009518
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.470661526 6.39D-02 -2.33D-03 5 1 1 0
Virial theorem: -V/T = 2.009445
@ MULPOP C 0.43; O -0.43;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.472857587 1.95D-02 -2.20D-03 5 1 1 0
Virial theorem: -V/T = 2.009303
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 7 -112.473104535 2.71D-03 -2.47D-04 5 1 1 0
Virial theorem: -V/T = 2.009061
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 8 -112.473106698 6.37D-04 -2.16D-06 5 1 1 0
Virial theorem: -V/T = 2.009053
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -112.473106748 1.79D-04 -4.97D-08 5 1 1 0
Virial theorem: -V/T = 2.009048
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -112.473106750 1.71D-05 -2.06D-09 5 1 1 0
Virial theorem: -V/T = 2.009047
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -112.473106750 1.71D-06 -2.37D-11 5 1 1 0
Virial theorem: -V/T = 2.009047
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 12 -112.473106750 6.46D-07 -7.96D-13 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.473106749715 6.46D-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 -20.63870128 -11.52244870 -1.25892130 -0.80047001 -0.51117954
0.21649729 0.59014643 0.62071769 1.21180385 1.31160684
1.62618853 1.85363967 2.48129440 2.96577167 3.45905718
5.82403309
2 B1 -0.48124143 0.00232111 0.64703978 1.19409678 1.42697818
3.07153413
3 B2 -0.48124143 0.00232111 0.64703978 1.19409678 1.42697818
3.07153413
4 A2 1.31160684 2.96577167
E(LUMO) : 0.00232111 au (symmetry 3)
- E(HOMO) : -0.48124143 au (symmetry 3)
------------------------------------------
gap : 0.48356254 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.036 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.473106749715
@ Nuclear repulsion: 15.483870967742
@ Electronic energy: -127.956977717457
@ Final gradient norm: 0.000000645630
Date and time (Linux) : Wed Oct 9 14:40:54 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0001 0.9997 -0.0011 0.0240 0.0008 0.0065 -0.4577
2 C :s -0.0000 -0.0006 0.2627 1.0180 0.2431 0.3741 -1.9410
3 C :s 0.0011 0.0028 -0.0637 -0.1466 0.1088 0.2712 2.6381
4 C :pz 0.0004 0.0020 0.1413 -0.0460 -0.7214 0.6336 0.9813
5 C :pz 0.0006 -0.0013 -0.0397 -0.0187 0.0981 0.5349 -1.1401
6 C :dxx -0.0001 -0.0009 -0.0041 -0.0000 0.0026 0.0128 -0.1261
7 C :dyy -0.0001 -0.0009 -0.0041 -0.0000 0.0026 0.0128 -0.1261
8 C :dzz 0.0001 -0.0004 0.0145 0.0084 -0.0300 -0.0189 -0.1675
9 O :s 1.0003 0.0000 -0.0045 -0.0030 0.0002 0.0224 -0.0390
10 O :s 0.0021 0.0005 0.9038 -0.3456 0.1546 -0.2248 -0.1888
11 O :s -0.0009 -0.0003 -0.0058 -0.0493 0.0790 -0.5083 0.2711
12 O :pz -0.0016 -0.0004 -0.0614 -0.2765 0.5991 0.6224 0.1481
13 O :pz 0.0017 0.0005 0.0007 0.0117 0.0213 0.3594 -0.0760
14 O :dxx -0.0005 0.0001 -0.0027 -0.0010 0.0015 0.0078 -0.0137
15 O :dyy -0.0005 0.0001 -0.0027 -0.0010 0.0015 0.0078 -0.0137
16 O :dzz -0.0007 -0.0001 0.0034 0.0101 -0.0137 0.0104 -0.0068
Orbital 8 9 10 11 12 13 14
1 C :s -0.4520 -0.0473 0.0000 0.0521 0.2541 0.1720 0.0000
2 C :s -1.8842 -0.1753 0.0000 0.0675 1.0321 2.5536 0.0000
3 C :s 2.8018 -0.0454 -0.0000 -0.0965 -2.0131 0.3540 -0.0000
4 C :pz -1.0486 -0.2836 0.0000 0.3494 -0.1976 0.0610 0.0000
5 C :pz 1.7240 0.0414 -0.0000 -0.1936 -1.0657 0.1976 -0.0000
6 C :dxx -0.1099 0.0935 -0.4995 0.2829 0.2040 -0.7788 0.0255
7 C :dyy -0.1099 0.0935 0.4995 0.2829 0.2040 -0.7788 -0.0255
8 C :dzz -0.1060 -0.2744 0.0000 -0.3150 -0.5372 -0.6664 -0.0000
9 O :s 0.0337 0.2241 0.0000 0.2655 -0.6441 0.1437 0.0000
10 O :s -0.0099 1.0932 0.0000 1.2020 -2.4171 0.6411 0.0000
11 O :s -0.8014 -1.1640 -0.0000 -1.4233 4.3407 -0.9937 -0.0000
12 O :pz -0.3047 1.0220 -0.0000 -0.9811 0.1407 -0.2053 -0.0000
13 O :pz 0.5008 -1.5561 0.0000 1.0978 -1.2024 0.2815 0.0000
14 O :dxx 0.0224 0.0740 -0.0150 0.0558 -0.0894 0.0494 -0.4999
15 O :dyy 0.0224 0.0740 0.0150 0.0558 -0.0894 0.0494 0.4999
16 O :dzz -0.0253 0.0400 -0.0000 0.0676 -0.2569 -0.0645 0.0000
Orbital 15
1 C :s 0.0970
2 C :s 0.7655
3 C :s -0.5410
4 C :pz -0.4452
5 C :pz -0.2611
6 C :dxx -0.0772
7 C :dyy -0.0772
8 C :dzz -0.5519
9 O :s -0.2577
10 O :s -0.9758
11 O :s 1.6632
12 O :pz 0.1053
13 O :pz -0.7499
14 O :dxx -0.3140
15 O :dyy -0.3140
16 O :dzz 0.5922
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3009 -0.7911 1.5504 -0.0027 0.1114 0.0076
2 C :px -0.0326 -0.2083 -1.7928 -0.1707 -0.3083 0.1139
3 C :dxz -0.0361 0.0106 0.0370 0.4914 -0.8776 0.2745
4 O :px -0.8394 0.4088 0.0769 -1.2041 -0.7430 0.0902
5 O :px -0.0561 0.1014 0.0782 1.3680 1.1598 -0.1828
6 O :dxz 0.0171 0.0069 -0.0094 -0.0358 0.1216 1.0048
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3009 -0.7911 1.5504 -0.0027 0.1114 0.0076
2 C :py -0.0326 -0.2083 -1.7928 -0.1707 -0.3083 0.1139
3 C :dyz -0.0361 0.0106 0.0370 0.4914 -0.8776 0.2745
4 O :py -0.8394 0.4088 0.0769 -1.2041 -0.7430 0.0902
5 O :py -0.0561 0.1014 0.0782 1.3680 1.1598 -0.1828
6 O :dyz 0.0171 0.0069 -0.0094 -0.0358 0.1216 1.0048
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9989 -0.0510
2 O :dxy -0.0300 0.9998
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:40:54 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6387
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5224
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.8441355177236858
Iter. 1: Coupled cluster CC2 energy : -112.8334798888216994
Iter. 2: Coupled cluster CC2 energy : -112.8797333137710694
Iter. 3: Coupled cluster CC2 energy : -112.9525556399688497
Iter. 4: Coupled cluster CC2 energy : -112.9438879061655285
Iter. 5: Coupled cluster CC2 energy : -112.9418536400837638
Iter. 6: Coupled cluster CC2 energy : -112.9432493726369842
Iter. 7: Coupled cluster CC2 energy : -112.9436904245732904
Iter. 8: Coupled cluster CC2 energy : -112.9435162941726247
Iter. 9: Coupled cluster CC2 energy : -112.9435414955369623
Iter. 10: Coupled cluster CC2 energy : -112.9435241622709754
Iter. 11: Coupled cluster CC2 energy : -112.9435321431235053
Iter. 12: Coupled cluster CC2 energy : -112.9435326025867852
Iter. 13: Coupled cluster CC2 energy : -112.9435322362296148
Iter. 14: Coupled cluster CC2 energy : -112.9435323285680539
Iter. 15: Coupled cluster CC2 energy : -112.9435323192814735
CC2 energy converged to within 0.10D-07 is -112.943532319281
Final 2-norm of the CC vector function: 2.83429939D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4731067497
Total MP2 energy: -112.8441355177
Total CC2 energy: -112.9435323193
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2095172678 5.7012548732
2 0.2223587748 6.0506900524
3 0.4657341625 12.6732712344
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.734015051463302
@@ 1 2 -112.721173544523225
@@ 1 3 -112.477798156821109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8247 %
Double Excitation Contribution : 9.1753 %
||T1||/||T2|| : 3.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.668327 |
| 3 3 | 1 1 | 39 | | -0.668327 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.069089 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.069089 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.157203 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.066778 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.157203 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.066778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9212 %
Double Excitation Contribution : 16.0788 %
||T1||/||T2|| : 2.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.250779 |
| 2 2 | 1 1 | 34 | | 0.612524 |
| 3 3 | 1 1 | 39 | | 0.612524 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.154036 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.257931 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.154036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.183217
Printed all double excitations greater than 0.080197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0762 %
Double Excitation Contribution : 10.9238 %
||T1||/||T2|| : 2.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.291924 |
| 1 1 | 1 3 | 23 | | 0.849131 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.117402 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.144445 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.144445 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.068962 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.115783 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066102
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1411879349 3.8419191415
2 0.1714385077 4.6650791003
3 0.3315702785 9.0224862420
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.802344384413573
@@ 1 2 -112.772093811623606
@@ 1 3 -112.611962040741176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5904 %
Double Excitation Contribution (+/-): 1.7538 % / 0.6558 %
||T1||/||T2|| : 6.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689963 |
| 3 3 | 1 1 | 39 | | 0.689963 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.032665 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.032665 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.108777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0519 %
Double Excitation Contribution (+/-): 0.4421 % / 2.5060 %
||T1||/||T2|| : 5.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.690675 |
| 3 3 | 1 1 | 39 | | -0.690675 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.126932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0190 %
Double Excitation Contribution (+/-): 0.6785 % / 1.3025 %
||T1||/||T2|| : 7.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.955052 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.046404 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.058302 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.046404 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.058302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2200658837 5.9882973122
2 0.3910257547 10.6403520466
3 0.4448755417 12.1056792899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.723466435605104
@@ 2 2 -112.552506564602169
@@ 2 3 -112.498656777615409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3275 %
Double Excitation Contribution : 8.6725 %
||T1||/||T2|| : 3.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.946146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092405 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.119843 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.142035 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.086608 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.076859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5531 %
Double Excitation Contribution : 7.4469 %
||T1||/||T2|| : 3.5254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.945825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.154642 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.123565 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.069241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7849 %
Double Excitation Contribution : 19.2151 %
||T1||/||T2|| : 2.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.324335 |
| 2 1 | 1 2 | 6 | | 0.818150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.098307 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.123055 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.099549 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.250341 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.210552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.179761
Printed all double excitations greater than 0.087670
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761968553 4.7945603251
2 0.3360714390 9.1449690477
3 0.3622077291 9.8561736802
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.767335464021414
@@ 2 2 -112.607460880315372
@@ 2 3 -112.581324590187904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8918 %
Double Excitation Contribution (+/-): 0.6159 % / 1.4924 %
||T1||/||T2|| : 6.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.220403 |
| 2 1 | 1 3 | 11 | | 0.953730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.032747 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.046659 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060819 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.045713 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.031292 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.030207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9055 %
Double Excitation Contribution (+/-): 0.7360 % / 2.3585 %
||T1||/||T2|| : 5.5960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.703987 |
| 2 1 | 1 2 | 6 | | 0.664725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036801 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.057941 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.037758 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.042556 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.061425 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.055528 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.070842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4663 %
Double Excitation Contribution (+/-): 0.6136 % / 1.9201 %
||T1||/||T2|| : 6.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.898432 |
| 2 1 | 1 2 | 6 | | -0.360107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032019 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.061157 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047861 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055149 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.036108 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.045247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031835
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2200658837 5.9882973122
2 0.3910257547 10.6403520466
3 0.4448755417 12.1056792899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.723466435605104
@@ 3 2 -112.552506564602169
@@ 3 3 -112.498656777615395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3275 %
Double Excitation Contribution : 8.6725 %
||T1||/||T2|| : 3.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.946146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092405 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.142035 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.076859 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.119843 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.086608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5531 %
Double Excitation Contribution : 7.4469 %
||T1||/||T2|| : 3.5254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.945825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.123565 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.154642 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.069241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7849 %
Double Excitation Contribution : 19.2151 %
||T1||/||T2|| : 2.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.324335 |
| 3 1 | 1 2 | 6 | | 0.818150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.098307 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099549 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.123055 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.210552 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.250341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.179761
Printed all double excitations greater than 0.087670
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761968553 4.7945603251
2 0.3360714390 9.1449690477
3 0.3622077291 9.8561736802
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.767335464021414
@@ 3 2 -112.607460880315372
@@ 3 3 -112.581324590187904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8918 %
Double Excitation Contribution (+/-): 0.6159 % / 1.4924 %
||T1||/||T2|| : 6.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.220403 |
| 3 1 | 1 3 | 11 | | 0.953730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.032747 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.045713 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060819 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.031292 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.030207 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.046659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9055 %
Double Excitation Contribution (+/-): 0.7360 % / 2.3585 %
||T1||/||T2|| : 5.5960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.703987 |
| 3 1 | 1 2 | 6 | | 0.664725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036801 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.042556 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.057941 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.070842 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.061425 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.055528 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.037758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4663 %
Double Excitation Contribution (+/-): 0.6136 % / 1.9201 %
||T1||/||T2|| : 6.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.898432 |
| 3 1 | 1 2 | 6 | | -0.360107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032019 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055149 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.061157 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.045247 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.036108 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031835
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.1962659856 5.3406691423
2 0.2095189841 5.7013015755
3 0.7431643965 20.2225319239
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.747266333652220
@@ 4 2 -112.734013335184827
@@ 4 3 -112.200367922797412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5862 %
Double Excitation Contribution : 11.4138 %
||T1||/||T2|| : 2.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.660140 |
| 3 2 | 1 1 | 7 | | -0.660002 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.139023 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.139026 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.139052 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.188240
Printed all double excitations greater than 0.067569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1958 %
Double Excitation Contribution : 13.8042 %
||T1||/||T2|| : 2.4988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.651041 |
| 3 2 | 1 1 | 7 | | 0.651107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.158734 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.147573 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.147553 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.158721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.185683
Printed all double excitations greater than 0.074308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6035 %
Double Excitation Contribution : 20.3965 %
||T1||/||T2|| : 1.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.610722 |
| 3 2 | 2 1 | 8 | | 0.611104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.182699 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.183201 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.182594 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.183091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.178442
Printed all double excitations greater than 0.090325
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.1714420852 4.6651764489
2 0.1925402561 5.2392868842
3 0.7451789687 20.2773512218
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.772090234128669
@@ 4 2 -112.750992063198595
@@ 4 3 -112.198353350606283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0520 %
Double Excitation Contribution (+/-): 0.4421 % / 2.5060 %
||T1||/||T2|| : 5.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.690646 |
| 3 2 | 1 1 | 7 | | 0.690703 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066375 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060564 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060553 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2830 %
Double Excitation Contribution (+/-): 0.4793 % / 3.2378 %
||T1||/||T2|| : 5.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688210 |
| 3 2 | 1 1 | 7 | | -0.688153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.077891 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.066176 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066177 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7911 %
Double Excitation Contribution (+/-): 1.6477 % / 5.5612 %
||T1||/||T2|| : 3.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.662777 |
| 3 2 | 2 1 | 8 | | 0.662253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.094538 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.068604 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.094757 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.068653 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.094610 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.094824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192656
Printed all double excitations greater than 0.053699
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9435323192814735
Iter. 1: Coupled cluster CCSD energy : -112.7324479196236666
Iter. 2: Coupled cluster CCSD energy : -112.8208316937086266
Iter. 3: Coupled cluster CCSD energy : -112.8433391794187486
Iter. 4: Coupled cluster CCSD energy : -112.8416335880403381
Iter. 5: Coupled cluster CCSD energy : -112.8382854375137043
Iter. 6: Coupled cluster CCSD energy : -112.8372490720458075
Iter. 7: Coupled cluster CCSD energy : -112.8367359807576094
Iter. 8: Coupled cluster CCSD energy : -112.8366259441817903
Iter. 9: Coupled cluster CCSD energy : -112.8365939169219700
Iter. 10: Coupled cluster CCSD energy : -112.8366096398512042
Iter. 11: Coupled cluster CCSD energy : -112.8365981015337667
Iter. 12: Coupled cluster CCSD energy : -112.8365957255626739
Iter. 13: Coupled cluster CCSD energy : -112.8365950677903129
Iter. 14: Coupled cluster CCSD energy : -112.8365950492145657
Iter. 15: Coupled cluster CCSD energy : -112.8365950156605919
Iter. 16: Coupled cluster CCSD energy : -112.8365950537155129
Iter. 17: Coupled cluster CCSD energy : -112.8365950555503474
CCSD energy converged to within 0.10D-07 is -112.836595055550
Final 2-norm of the CC vector function: 7.26396439D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4731067497
Total RSTAR energy: -112.9435323193
Total CCSD energy: -112.8365950556
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1209729788 3.2918422042
2 0.2285802057 6.2199838002
3 0.4955033083 13.4833308985
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.715622076786900
@@ 1 2 -112.608014849845745
@@ 1 3 -112.341091747286342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6329 %
Double Excitation Contribution : 9.3671 %
||T1||/||T2|| : 3.1106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.668510 |
| 3 3 | 1 1 | 39 | | -0.668510 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.065100 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065100 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.166014 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.166014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1531 %
Double Excitation Contribution : 9.8469 %
||T1||/||T2|| : 3.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.454021 |
| 2 2 | 1 1 | 34 | | 0.578420 |
| 3 3 | 1 1 | 39 | | 0.578420 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.140182 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.140677 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.140182 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9308 %
Double Excitation Contribution : 87.0692 %
||T1||/||T2|| : 0.3854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.090635 |
| 1 1 | 1 3 | 23 | | 0.280944 |
| 1 1 | 2 3 | 24 | | -0.085784 |
| 2 2 | 1 1 | 34 | | -0.120091 |
| 3 3 | 1 1 | 39 | | -0.120091 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.267370 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.544446 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.267370 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.544446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.071919
Printed all double excitations greater than 0.186622
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0697376834 1.8976588970
2 0.0978206383 2.6618349719
3 0.2851438127 7.7591578421
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.766857372148650
@@ 1 2 -112.738774417271273
@@ 1 3 -112.551451242863877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2020 %
Double Excitation Contribution (+/-): 0.9835 % / 0.8145 %
||T1||/||T2|| : 7.3904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691976 |
| 3 3 | 1 1 | 39 | | 0.691976 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.035869 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.038322 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.035869 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038322 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.073807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5881 %
Double Excitation Contribution (+/-): 0.2650 % / 2.1469 %
||T1||/||T2|| : 6.3609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693434 |
| 3 3 | 1 1 | 39 | | -0.693434 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040730 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.040730 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.109994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.2674 % / 1.1557 %
||T1||/||T2|| : 8.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.965938 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027067 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.041583 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027067 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.041583 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.024070 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.024070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1658619625 4.5133335860
2 0.3068042206 8.3485675240
3 0.3910023243 10.6397144739
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.670733093100338
@@ 2 2 -112.529790834948230
@@ 2 3 -112.445592731234527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9823 %
Double Excitation Contribution : 8.0177 %
||T1||/||T2|| : 3.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.949169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092794 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.057504 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.072500 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.152029 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.084018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191815
Printed all double excitations greater than 0.056631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7801 %
Double Excitation Contribution : 10.2199 %
||T1||/||T2|| : 2.9639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.929654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.199872 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108739 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.073115 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.089014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189505
Printed all double excitations greater than 0.063937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2190 %
Double Excitation Contribution : 56.7810 %
||T1||/||T2|| : 0.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.152003 |
| 2 1 | 1 2 | 6 | | 0.624016 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.297310 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.447196 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.176483 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.235027 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.337431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.131482
Printed all double excitations greater than 0.150706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215414775 3.3073118416
2 0.2641269733 7.1872605497
3 0.3082726237 8.3885248036
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.715053578053670
@@ 2 2 -112.572468082286392
@@ 2 3 -112.528322431898843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2884 %
Double Excitation Contribution (+/-): 0.2521 % / 1.4596 %
||T1||/||T2|| : 7.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.967667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038468 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.029089 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.060988 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.033916 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6301 %
Double Excitation Contribution (+/-): 0.2010 % / 2.1689 %
||T1||/||T2|| : 6.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.949353 |
| 2 1 | 1 2 | 6 | | 0.200482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.094450 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.060694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4971 %
Double Excitation Contribution (+/-): 0.6518 % / 8.8510 %
||T1||/||T2|| : 3.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.273461 |
| 2 1 | 1 2 | 6 | | -0.884760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.091516 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.086883 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.062292 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.117173 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.138446 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.155039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190260
Printed all double excitations greater than 0.061653
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1658619625 4.5133335860
2 0.3068042206 8.3485675240
3 0.3910023243 10.6397144739
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.670733093100324
@@ 3 2 -112.529790834948230
@@ 3 3 -112.445592731234527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9823 %
Double Excitation Contribution : 8.0177 %
||T1||/||T2|| : 3.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.949169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092794 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072500 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.057504 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084018 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.152029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191815
Printed all double excitations greater than 0.056631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7801 %
Double Excitation Contribution : 10.2199 %
||T1||/||T2|| : 2.9639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.929654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.073115 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108739 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.199872 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.089014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189505
Printed all double excitations greater than 0.063937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2190 %
Double Excitation Contribution : 56.7810 %
||T1||/||T2|| : 0.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.152003 |
| 3 1 | 1 2 | 6 | | 0.624016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.297310 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.176483 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.447196 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.337431 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.235027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.131482
Printed all double excitations greater than 0.150706
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215414775 3.3073118416
2 0.2641269733 7.1872605497
3 0.3082726237 8.3885248036
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.715053578053670
@@ 3 2 -112.572468082286392
@@ 3 3 -112.528322431898843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2884 %
Double Excitation Contribution (+/-): 0.2521 % / 1.4596 %
||T1||/||T2|| : 7.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.967667 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.033916 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038468 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.029089 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.060988 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6301 %
Double Excitation Contribution (+/-): 0.2010 % / 2.1689 %
||T1||/||T2|| : 6.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.949353 |
| 3 1 | 1 2 | 6 | | 0.200482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.060694 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.094450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4971 %
Double Excitation Contribution (+/-): 0.6518 % / 8.8510 %
||T1||/||T2|| : 3.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.273461 |
| 3 1 | 1 2 | 6 | | -0.884760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.086883 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.091516 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.117173 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.062292 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.155039 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.138446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190260
Printed all double excitations greater than 0.061653
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1183151644 3.2195193974
2 0.1209732942 3.2918507873
3 0.4730802736 12.8731690880
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.718279891111550
@@ 4 2 -112.715621761360978
@@ 4 3 -112.363514781917658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0565 %
Double Excitation Contribution : 10.9435 %
||T1||/||T2|| : 2.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.662695 |
| 3 2 | 1 1 | 7 | | -0.662694 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.138266 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.068685 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.138266 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.138266 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.068685 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.138266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.188740
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6858 %
Double Excitation Contribution : 14.3142 %
||T1||/||T2|| : 2.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.650010 |
| 3 2 | 1 1 | 7 | | 0.650010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.168134 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.154692 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.154692 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.168134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.185133
Printed all double excitations greater than 0.075668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4537 %
Double Excitation Contribution : 99.5463 %
||T1||/||T2|| : 0.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.066507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.222989 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.222989 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.903519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.013472
Printed all double excitations greater than 0.199546
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0978214096 2.6618559596
2 0.1114231681 3.0319786365
3 0.4270346019 11.6202026236
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.738773645987237
@@ 4 2 -112.725171887471390
@@ 4 3 -112.409560453638704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5882 %
Double Excitation Contribution (+/-): 0.2650 % / 2.1468 %
||T1||/||T2|| : 6.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.693453 |
| 3 2 | 1 1 | 7 | | 0.693414 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.061494 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.040733 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048494 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048495 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.040735 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7382 %
Double Excitation Contribution (+/-): 0.2349 % / 3.0269 %
||T1||/||T2|| : 5.4459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.690784 |
| 3 2 | 1 1 | 7 | | -0.690759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.078173 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.038558 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.057616 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057619 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038557 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.078174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0509 %
Double Excitation Contribution (+/-): 6.5391 % / 93.4100 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.015036 |
| 2 3 | 2 1 | 13 | | 0.004905 |
| 3 2 | 1 1 | 7 | | 0.015030 |
| 3 2 | 2 1 | 8 | | -0.004897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.237315 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.241967 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.237307 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.864771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.004513
Printed all double excitations greater than 0.199949
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.8365950555503474
Iter. 1: Coupled cluster CC3 energy : -112.9051808170645472
Iter. 2: Coupled cluster CC3 energy : -112.8957030686124909
Iter. 3: Coupled cluster CC3 energy : -112.9055884002086430
Iter. 4: Coupled cluster CC3 energy : -112.9096350162440814
Iter. 5: Coupled cluster CC3 energy : -112.9093740829664512
Iter. 6: Coupled cluster CC3 energy : -112.9095607655167299
Iter. 7: Coupled cluster CC3 energy : -112.9095722534472941
Iter. 8: Coupled cluster CC3 energy : -112.9096068185071999
Iter. 9: Coupled cluster CC3 energy : -112.9095982591829994
Iter. 10: Coupled cluster CC3 energy : -112.9096002205654088
Iter. 11: Coupled cluster CC3 energy : -112.9095994340139981
Iter. 12: Coupled cluster CC3 energy : -112.9096005256950264
Iter. 13: Coupled cluster CC3 energy : -112.9096010890077793
Iter. 14: Coupled cluster CC3 energy : -112.9096012271946279
Iter. 15: Coupled cluster CC3 energy : -112.9096012494078138
Iter. 16: Coupled cluster CC3 energy : -112.9096012464248844
CC3 energy converged to within 0.10D-07 is -112.909601246425
Final 2-norm of the CC vector function: 4.23202416D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4731067497
Total RSTAR energy: -112.8365950556
Total CC3 energy: -112.9096012464
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
2 2.52989937D-01 4.92417244D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.52989937D-01-4.92417244D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15287109
2 0.25298994
3 0.25298994
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04924172
3 -0.04924172
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32258087D-01 5.45053489D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32258087D-01-5.45053489D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15282055
2 0.23225809
3 0.23225809
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05450535
3 -0.05450535
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.26682241D-01 5.73404350D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.26682241D-01-5.73404350D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15310149
2 0.22668224
3 0.22668224
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05734043
3 -0.05734043
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25922741D-01 5.63454211D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25922741D-01-5.63454211D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15308129
2 0.22592274
3 0.22592274
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05634542
3 -0.05634542
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25951685D-01 5.60120151D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25951685D-01-5.60120151D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15308152
2 0.22595169
3 0.22595169
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05601202
3 -0.05601202
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25840000D-01 5.58320296D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25840000D-01-5.58320296D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22584000
3 0.22584000
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05583203
3 -0.05583203
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25913151D-01 5.57243560D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25913151D-01-5.57243560D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22591315
3 0.22591315
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05572436
3 -0.05572436
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25939007D-01 5.57426414D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25939007D-01-5.57426414D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22593901
3 0.22593901
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05574264
3 -0.05574264
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25926977D-01 5.57558305D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25926977D-01-5.57558305D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22592698
3 0.22592698
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05575583
3 -0.05575583
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25860408D-01 5.57774781D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25860408D-01-5.57774781D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22586041
3 0.22586041
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05577748
3 -0.05577748
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25805959D-01 5.56357739D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25805959D-01-5.56357739D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22580596
3 0.22580596
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05563577
3 -0.05563577
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25819834D-01 5.56285154D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25819834D-01-5.56285154D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22581983
3 0.22581983
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05562852
3 -0.05562852
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25824643D-01 5.56225802D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25824643D-01-5.56225802D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22582464
3 0.22582464
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05562258
3 -0.05562258
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25815486D-01 5.56185045D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25815486D-01-5.56185045D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22581549
3 0.22581549
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05561850
3 -0.05561850
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25806751D-01 5.56224658D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25806751D-01-5.56224658D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22580675
3 0.22580675
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05562247
3 -0.05562247
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25800882D-01 5.56229995D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25800882D-01-5.56229995D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22580088
3 0.22580088
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05562300
3 -0.05562300
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25831776D-01 5.56137950D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25831776D-01-5.56137950D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22583178
3 0.22583178
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05561379
3 -0.05561379
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25837438D-01 5.56179225D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25837438D-01-5.56179225D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22583744
3 0.22583744
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05561792
3 -0.05561792
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25838187D-01 5.56193576D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25838187D-01-5.56193576D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22583819
3 0.22583819
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05561936
3 -0.05561936
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25838511D-01 5.56118090D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25838511D-01-5.56118090D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22583851
3 0.22583851
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05561181
3 -0.05561181
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25852675D-01 5.56071906D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25852675D-01-5.56071906D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22585268
3 0.22585268
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560719
3 -0.05560719
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25854986D-01 5.56053425D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25854986D-01-5.56053425D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22585499
3 0.22585499
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560534
3 -0.05560534
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25868539D-01 5.56083281D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25868539D-01-5.56083281D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22586854
3 0.22586854
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560833
3 -0.05560833
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25876724D-01 5.56142955D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25876724D-01-5.56142955D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22587672
3 0.22587672
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05561430
3 -0.05561430
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25877579D-01 5.56116642D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25877579D-01-5.56116642D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22587758
3 0.22587758
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05561166
3 -0.05561166
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25876980D-01 5.56034230D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25876980D-01-5.56034230D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22587698
3 0.22587698
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560342
3 -0.05560342
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25885846D-01 5.55982466D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25885846D-01-5.55982466D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22588585
3 0.22588585
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05559825
3 -0.05559825
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25929970D-01 5.55958490D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25929970D-01-5.55958490D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22592997
3 0.22592997
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05559585
3 -0.05559585
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25932200D-01 5.55955963D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25932200D-01-5.55955963D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22593220
3 0.22593220
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05559560
3 -0.05559560
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25933166D-01 5.55951914D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25933166D-01-5.55951914D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22593317
3 0.22593317
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05559519
3 -0.05559519
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25934728D-01 5.55996142D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25934728D-01-5.55996142D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22593473
3 0.22593473
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05559961
3 -0.05559961
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25945884D-01 5.56020049D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25945884D-01-5.56020049D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22594588
3 0.22594588
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560200
3 -0.05560200
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25952145D-01 5.56013179D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25952145D-01-5.56013179D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22595215
3 0.22595215
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560132
3 -0.05560132
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25949878D-01 5.56006281D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25949878D-01-5.56006281D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22594988
3 0.22594988
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560063
3 -0.05560063
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25945403D-01 5.56027760D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25945403D-01-5.56027760D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22594540
3 0.22594540
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560278
3 -0.05560278
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25942042D-01 5.56029844D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25942042D-01-5.56029844D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22594204
3 0.22594204
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560298
3 -0.05560298
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25940248D-01 5.56051747D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25940248D-01-5.56051747D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307388
2 0.22594025
3 0.22594025
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05560517
3 -0.05560517
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 14:41:35 2019
Host name : nazare063.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 5 minutes 58 seconds
Total wall time used in DALTON: 40.37 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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