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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 15:26:51 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-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-pVTZ
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-pVTZ"
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-pVTZ"
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
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: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.18 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 15:26:51 2019
Host name : nazare064.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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** 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 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.244306551 2.14D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.994331
@ MULPOP C 1.00; O -1.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.193001996 2.49D+00 5.13D-02 5 1 1 0
Virial theorem: -V/T = 2.024841
@ MULPOP C -0.42; O 0.42;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.488886529 3.03D-01 -2.96D-01 5 1 1 0
Virial theorem: -V/T = 2.010776
@ MULPOP C 0.27; O -0.27;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.497430861 1.01D-01 -8.54D-03 5 1 1 0
Virial theorem: -V/T = 2.008867
@ MULPOP C 0.41; O -0.41;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.499575121 6.60D-02 -2.14D-03 5 1 1 0
Virial theorem: -V/T = 2.008826
@ MULPOP C 0.41; O -0.41;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.501722577 2.71D-02 -2.15D-03 5 1 1 0
Virial theorem: -V/T = 2.008743
@ MULPOP C 0.41; O -0.41;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.502217951 5.05D-03 -4.95D-04 5 1 1 0
Virial theorem: -V/T = 2.008498
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 8 -112.502227918 1.07D-03 -9.97D-06 5 1 1 0
Virial theorem: -V/T = 2.008475
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 9 -112.502228102 3.74D-04 -1.84D-07 5 1 1 0
Virial theorem: -V/T = 2.008465
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 10 -112.502228111 3.22D-05 -9.61D-09 5 1 1 0
Virial theorem: -V/T = 2.008463
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 11 -112.502228112 1.43D-05 -1.40D-10 5 1 1 0
Virial theorem: -V/T = 2.008463
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 12 -112.502228112 2.74D-06 -2.31D-11 5 1 1 0
Virial theorem: -V/T = 2.008463
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 13 -112.502228112 5.71D-07 -4.26D-13 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.502228111660 5.71D-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 -20.63667272 -11.52485263 -1.26015008 -0.80488790 -0.51730436
0.18989489 0.26944977 0.41077585 0.68588752 0.79507285
0.98470873 1.14726696 1.26876389 1.76626276 1.97402594
2.52507312 2.68868730 2.89993388 3.10980343 3.15586112
3.46839257 4.03562889 5.01298229 5.53715696 5.60593417
2 B1 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368
1.74761387 2.01539619 2.85020251 3.01462498 3.33008393
3.54135170 3.79834398 5.58552331 5.80090266 6.98389157
7.22124926
3 B2 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368
1.74761387 2.01539619 2.85020251 3.01462498 3.33008393
3.54135170 3.79834398 5.58552331 5.80090266 6.98389157
7.22124926
4 A2 0.79507285 1.76626276 2.89993388 3.15586112 5.60593417
6.73070545
E(LUMO) : -0.00485872 au (symmetry 2)
- E(HOMO) : -0.48703588 au (symmetry 2)
------------------------------------------
gap : 0.48217716 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.414 0.086
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.502228111660
@ Nuclear repulsion: 15.483870967742
@ Electronic energy: -127.986099079402
@ Final gradient norm: 0.000000571141
Date and time (Linux) : Wed Oct 9 15:26:51 2019
Host name : nazare064.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 0.0004 0.9972 -0.0042 0.0007 0.0023 -0.0026 -0.0095
2 C :s 0.0014 -0.0132 0.2529 0.9468 0.2446 0.3473 -0.3901
3 C :s -0.0005 0.0034 -0.0019 0.0283 -0.0014 0.0935 -0.9010
4 C :s 0.0007 -0.0006 -0.0418 -0.1311 0.1192 0.2146 4.3106
5 C :pz -0.0005 0.0061 0.1427 -0.0643 -0.7132 0.6033 0.1739
6 C :pz 0.0011 -0.0060 -0.0139 0.0112 0.0068 -0.1838 0.2168
7 C :pz 0.0009 -0.0021 -0.0307 -0.0103 0.0887 0.9365 0.0673
8 C :dxx -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066
9 C :dyy -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066
10 C :dzz -0.0001 0.0012 0.0062 0.0048 -0.0108 -0.0077 -0.1095
11 C :dxx -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772
12 C :dyy -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772
13 C :dzz 0.0003 0.0014 0.0090 0.0153 -0.0234 0.0881 -0.6902
14 C :fxxz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117
15 C :fyyz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117
16 C :fzzz 0.0000 0.0001 0.0026 0.0008 -0.0010 0.0152 -0.0154
17 O :s 0.9958 -0.0001 -0.0075 -0.0010 0.0030 0.0216 0.0164
18 O :s -0.0155 0.0001 0.8913 -0.3328 0.1539 -0.2030 -0.0708
19 O :s 0.0051 -0.0002 0.0032 -0.0019 -0.0055 0.0610 0.0294
20 O :s -0.0011 0.0018 -0.0143 -0.0604 0.1042 -1.0580 -0.5972
21 O :pz -0.0035 0.0005 -0.0465 -0.2779 0.6024 0.6016 0.0639
22 O :pz 0.0027 -0.0021 -0.0156 0.0046 -0.0116 -0.1182 -0.1331
23 O :pz 0.0017 -0.0009 0.0068 0.0173 0.0196 0.5515 0.1864
27 O :dxx 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330
28 O :dyy 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330
29 O :dzz 0.0021 0.0004 0.0061 0.0087 -0.0203 0.0433 0.0235
32 O :fzzz -0.0000 0.0001 0.0001 -0.0012 0.0028 0.0096 0.0103
Orbital 8 9 10 11 12 13 14
1 C :s -0.0576 0.0631 0.0000 -0.0988 0.3610 -0.5052 0.0000
2 C :s -0.3846 0.2392 0.0000 -0.5269 1.9889 -2.5593 0.0000
3 C :s -0.1523 0.1260 -0.0000 0.1799 -1.0373 0.8873 -0.0000
4 C :s 1.4549 -0.5742 0.0000 1.7662 3.5470 -0.3368 -0.0000
5 C :pz -0.5273 -0.1686 -0.0000 -0.2836 0.2973 0.9944 0.0000
6 C :pz -1.0076 0.6100 0.0000 1.1066 -0.2338 -1.0699 -0.0000
7 C :pz 1.9463 -0.1100 0.0000 1.2689 1.2420 0.7871 -0.0000
8 C :dxx -0.0098 0.0097 0.0134 0.0243 -0.1351 0.1276 0.0112
9 C :dyy -0.0098 0.0097 -0.0134 0.0243 -0.1351 0.1276 -0.0112
10 C :dzz -0.0299 0.0032 -0.0000 0.0278 -0.1484 0.1048 -0.0000
11 C :dxx -0.1680 0.0108 -0.5027 0.1395 -1.2075 0.5563 0.0778
12 C :dyy -0.1680 0.0108 0.5027 0.1395 -1.2075 0.5563 -0.0778
13 C :dzz 0.0413 0.4192 -0.0000 0.2668 -0.2421 1.4967 -0.0000
14 C :fxxz 0.0596 -0.0424 -0.0023 -0.0604 0.0230 0.0840 -0.0548
15 C :fyyz 0.0596 -0.0424 0.0023 -0.0604 0.0230 0.0840 0.0548
16 C :fzzz 0.0778 -0.0161 -0.0000 -0.0484 0.0254 0.0931 -0.0000
17 O :s 0.0458 0.0564 0.0000 0.1412 0.1043 0.0608 -0.0000
18 O :s 0.1740 -0.1125 0.0000 0.7766 0.4453 0.1573 -0.0000
19 O :s 0.1175 -0.5295 0.0000 0.8533 0.4489 0.1568 0.0000
20 O :s -1.6547 1.8837 -0.0000 -5.8827 -3.9389 -2.2806 0.0000
21 O :pz -0.3881 -0.2330 0.0000 -0.0714 0.1404 0.1000 0.0000
22 O :pz -0.0331 -0.6826 -0.0000 -1.0968 0.1662 0.7009 -0.0000
23 O :pz 0.4508 1.2315 0.0000 2.3126 0.7046 0.5525 -0.0000
24 O :dxx 0.0078 -0.0638 0.0001 0.0660 0.0314 0.0046 0.0080
25 O :dyy 0.0078 -0.0638 -0.0001 0.0660 0.0314 0.0046 -0.0080
26 O :dzz 0.0106 -0.0477 -0.0000 0.0833 0.0456 0.0252 -0.0000
27 O :dxx 0.1250 -0.3649 -0.0311 0.6767 0.3559 0.1580 -0.4975
28 O :dyy 0.1250 -0.3649 0.0311 0.6767 0.3559 0.1580 0.4975
29 O :dzz 0.0464 -0.4418 0.0000 0.6889 0.3616 0.0499 -0.0000
30 O :fxxz -0.0035 0.0458 0.0015 0.0686 -0.0161 -0.0508 0.0038
31 O :fyyz -0.0035 0.0458 -0.0015 0.0686 -0.0161 -0.0508 -0.0038
32 O :fzzz 0.0034 0.0502 0.0000 0.0699 -0.0100 -0.0408 0.0000
Orbital 15
1 C :s 0.0850
2 C :s 0.5635
3 C :s -0.0796
4 C :s 0.1250
5 C :pz 3.5043
6 C :pz -4.8757
7 C :pz -0.5062
8 C :dxx 0.0171
9 C :dyy 0.0171
10 C :dzz -0.0793
11 C :dxx -0.1059
12 C :dyy -0.1059
13 C :dzz -0.1202
14 C :fxxz 0.2679
15 C :fyyz 0.2679
16 C :fzzz 0.3700
17 O :s 0.1217
18 O :s 0.6098
20 O :s -0.6665
21 O :pz -0.1764
22 O :pz -0.1628
23 O :pz 0.2133
27 O :dxx 0.1774
28 O :dyy 0.1774
29 O :dzz -0.3520
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552
2 C :px 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121
3 C :px -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013
4 C :dxz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431
5 C :dxz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707
6 C :fxxx -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
7 C :fxyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
8 C :fxzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953
9 O :px -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658
10 O :px 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284
11 O :px -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111
12 O :dxz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037
13 O :dxz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113
14 O :fxxx -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
15 O :fxyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
16 O :fxzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060
Orbital 8 9 10 11
1 C :px -0.0000 0.1594 -0.0485 0.1224
2 C :px 0.0000 -0.1977 0.0356 1.3174
3 C :px 0.0000 -0.1629 0.2453 -0.1392
4 C :dxz 0.0000 -0.6210 -1.0282 0.1135
5 C :dxz -0.0000 0.1550 0.7838 -0.2205
6 C :fxxx -0.2041 0.1109 -0.0653 -0.1552
7 C :fxyy 0.6123 0.1109 -0.0653 -0.1552
8 C :fxzz -0.0000 -0.4167 0.2734 -0.6126
9 O :px -0.0000 1.7024 -1.4528 -3.2281
10 O :px 0.0000 -2.7185 2.2578 5.2090
11 O :px -0.0000 -0.0498 -0.2070 0.3986
12 O :dxz -0.0000 -0.0168 0.0030 -0.0053
13 O :dxz 0.0000 -0.3912 0.3390 -0.2642
14 O :fxxx -0.0019 0.2118 -0.1556 -0.3506
15 O :fxyy 0.0056 0.2118 -0.1556 -0.3506
16 O :fxzz 0.0000 0.1378 -0.1497 -0.4281
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552
2 C :py 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121
3 C :py -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013
4 C :dyz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431
5 C :dyz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707
6 C :fxxy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
7 C :fyyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
8 C :fyzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953
9 O :py -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658
10 O :py 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284
11 O :py -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111
12 O :dyz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037
13 O :dyz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113
14 O :fxxy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
15 O :fyyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
16 O :fyzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060
Orbital 8 9 10 11
1 C :py -0.0000 0.1594 -0.0485 0.1224
2 C :py 0.0000 -0.1977 0.0356 1.3174
3 C :py 0.0000 -0.1629 0.2453 -0.1392
4 C :dyz 0.0000 -0.6210 -1.0282 0.1135
5 C :dyz -0.0000 0.1550 0.7838 -0.2205
6 C :fxxy 0.6123 0.1109 -0.0653 -0.1552
7 C :fyyy -0.2041 0.1109 -0.0653 -0.1552
8 C :fyzz -0.0000 -0.4167 0.2734 -0.6126
9 O :py -0.0000 1.7024 -1.4528 -3.2281
10 O :py 0.0000 -2.7185 2.2578 5.2090
11 O :py -0.0000 -0.0498 -0.2070 0.3986
12 O :dyz -0.0000 -0.0168 0.0030 -0.0053
13 O :dyz 0.0000 -0.3912 0.3390 -0.2642
14 O :fxxy 0.0056 0.2118 -0.1556 -0.3506
15 O :fyyy -0.0019 0.2118 -0.1556 -0.3506
16 O :fyzz 0.0000 0.1378 -0.1497 -0.4281
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0268 -0.0223 0.1081 1.1760 -0.0305 0.0263
2 C :dxy -1.0054 -0.1557 -0.0365 -0.6118 0.0634 -0.0594
3 C :fxyz -0.0046 0.1096 0.9880 -0.0901 0.1128 -0.0593
4 O :dxy 0.0001 -0.0160 -0.0148 0.0065 -0.0432 -1.1651
5 O :dxy -0.0622 0.9949 -0.1825 0.0797 0.0077 0.5950
6 O :fxyz 0.0031 -0.0076 -0.0544 0.0123 1.0005 -0.0410
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 15:26:51 2019
Host name : nazare064.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 -20.6367
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5249
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 : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -112.9363976344487526
Iter. 1: Coupled cluster CC2 energy : -112.9278139704620258
Iter. 2: Coupled cluster CC2 energy : -112.9698573510864321
Iter. 3: Coupled cluster CC2 energy : -113.0350585905797658
Iter. 4: Coupled cluster CC2 energy : -113.0376692594078634
Iter. 5: Coupled cluster CC2 energy : -113.0314324537300763
Iter. 6: Coupled cluster CC2 energy : -113.0356432325197318
Iter. 7: Coupled cluster CC2 energy : -113.0346843105320005
Iter. 8: Coupled cluster CC2 energy : -113.0350732929146460
Iter. 9: Coupled cluster CC2 energy : -113.0350354399597705
Iter. 10: Coupled cluster CC2 energy : -113.0349587917682754
Iter. 11: Coupled cluster CC2 energy : -113.0349505585636649
Iter. 12: Coupled cluster CC2 energy : -113.0348955765208387
Iter. 13: Coupled cluster CC2 energy : -113.0348909684007737
Iter. 14: Coupled cluster CC2 energy : -113.0348890681314060
Iter. 15: Coupled cluster CC2 energy : -113.0348883086031293
Iter. 16: Coupled cluster CC2 energy : -113.0348881748691099
Iter. 17: Coupled cluster CC2 energy : -113.0348881787637225
CC2 energy converged to within 0.10D-07 is -113.034888178764
Final 2-norm of the CC vector function: 3.69185335D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5022281117
Total MP2 energy: -112.9363976344
Total CC2 energy: -113.0348881788
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1998092831 5.4370871701
2 0.2088672638 5.6835673644
3 0.4403124644 11.9815116403
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.835078895701145
@@ 1 2 -112.826020914953460
@@ 1 3 -112.594575714398857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8084 %
Double Excitation Contribution : 10.1916 %
||T1||/||T2|| : 2.9685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.659599 |
| 3 3 | 1 1 | 97 | | 0.659599 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.158196 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076047 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.158196 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189535
Printed all double excitations greater than 0.063849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6086 %
Double Excitation Contribution : 17.3914 %
||T1||/||T2|| : 2.1794
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 | 55 | | 0.208625 |
| 2 2 | 1 1 | 82 | | 0.606604 |
| 3 3 | 1 1 | 97 | | 0.606604 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.155601 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.260904 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.155601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.181779
Printed all double excitations greater than 0.083406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5097 %
Double Excitation Contribution : 10.4903 %
||T1||/||T2|| : 2.9211
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 | 28 | | 0.249259 |
| 1 1 | 1 3 | 55 | | 0.865818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.092095 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.065536 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.135911 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.135911 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.101539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.189219
Printed all double excitations greater than 0.064778
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1393861692 3.7928906030
2 0.1660766979 4.5191768359
3 0.3259669999 8.8700132752
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.895502009586934
@@ 1 2 -112.868811480824775
@@ 1 3 -112.708921178822621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3220 %
Double Excitation Contribution (+/-): 1.8983 % / 0.7797 %
||T1||/||T2|| : 6.0284
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 | 82 | | 0.683819 |
| 3 3 | 1 1 | 97 | | 0.683819 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.110548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7488 %
Double Excitation Contribution (+/-): 0.5024 % / 2.7489 %
||T1||/||T2|| : 5.4551
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 | 82 | | 0.684368 |
| 3 3 | 1 1 | 97 | | -0.684368 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.128623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8994 %
Double Excitation Contribution (+/-): 0.7089 % / 1.3917 %
||T1||/||T2|| : 6.8268
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 | 55 | | 0.912726 |
| 1 1 | 3 3 | 57 | | -0.293791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.044368 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.055857 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.044368 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.055857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130367135 5.7970238622
2 0.3780328248 10.2867964400
3 0.4325861168 11.7712670287
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.821851465253076
@@ 2 2 -112.656855353950661
@@ 2 3 -112.602302061944059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
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 | 31 | | 0.936530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081926 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.138423 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.116929 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.089259 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.079045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6370 %
Double Excitation Contribution : 8.3630 %
||T1||/||T2|| : 3.3102
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 | 46 | | 0.919856 |
| 1 2 | 3 1 | 48 | | -0.224809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.161694 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.130981 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.068153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4776 %
Double Excitation Contribution : 19.5224 %
||T1||/||T2|| : 2.0304
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 | 46 | | 0.289274 |
| 2 1 | 1 2 | 16 | | 0.808022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.094945 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094429 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108578 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.245826 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.206328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.179419
Printed all double excitations greater than 0.088368
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
3 4.85919170D-01 2.92363016D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17163963
2 0.34411182
3 0.48591917
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00292363
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1721138677 4.6834565810
2 0.3301667380 8.9842939606
3 0.3541370085 9.6365582003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.862774311096189
@@ 2 2 -112.704721440779693
@@ 2 3 -112.680751170298819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7385 %
Double Excitation Contribution (+/-): 0.6514 % / 1.6101 %
||T1||/||T2|| : 6.5741
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 | 16 | | 0.218010 |
| 2 1 | 1 3 | 31 | | 0.945665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.044444 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.045332 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.059085 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.032225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8566 %
Double Excitation Contribution (+/-): 0.7615 % / 2.3819 %
||T1||/||T2|| : 5.5509
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 | 46 | | 0.715933 |
| 1 2 | 3 1 | 48 | | -0.201748 |
| 2 1 | 1 2 | 16 | | 0.617909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.062246 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.042229 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.047184 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.056301 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.050419 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.064517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1186 %
Double Excitation Contribution (+/-): 0.7097 % / 2.1717 %
||T1||/||T2|| : 5.8057
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 | 46 | | 0.847426 |
| 1 2 | 3 1 | 48 | | -0.237931 |
| 2 1 | 1 2 | 16 | | -0.400890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.061382 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.049052 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.056224 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034581 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.038977 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.048902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033949
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130367135 5.7970238622
2 0.3780328248 10.2867964400
3 0.4325861168 11.7712670287
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.821851465253062
@@ 3 2 -112.656855353950675
@@ 3 3 -112.602302061944059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
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 | 31 | | 0.936530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081926 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.116929 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.138423 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.079045 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.089259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6370 %
Double Excitation Contribution : 8.3630 %
||T1||/||T2|| : 3.3102
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 | 52 | | 0.919856 |
| 1 3 | 3 1 | 54 | | -0.224809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.068153 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.130981 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.161694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4776 %
Double Excitation Contribution : 19.5224 %
||T1||/||T2|| : 2.0304
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 | 52 | | 0.289274 |
| 3 1 | 1 2 | 16 | | 0.808022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.094945 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108578 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094429 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.206328 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.245826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.179419
Printed all double excitations greater than 0.088368
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
3 4.85919170D-01 2.92363016D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17163963
2 0.34411182
3 0.48591917
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00292363
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1721138677 4.6834565809
2 0.3301667380 8.9842939601
3 0.3541370084 9.6365581988
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.862774311098605
@@ 3 2 -112.704721440801023
@@ 3 3 -112.680751170352536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7385 %
Double Excitation Contribution (+/-): 0.6514 % / 1.6101 %
||T1||/||T2|| : 6.5741
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 | 16 | | 0.218010 |
| 3 1 | 1 3 | 31 | | 0.945665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.059085 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.044444 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.032225 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.045332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8566 %
Double Excitation Contribution (+/-): 0.7615 % / 2.3819 %
||T1||/||T2|| : 5.5509
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 | 52 | | 0.715933 |
| 1 3 | 3 1 | 54 | | -0.201748 |
| 3 1 | 1 2 | 16 | | 0.617909 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.047184 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.064517 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.056301 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.062246 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.050419 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.042229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1186 %
Double Excitation Contribution (+/-): 0.7097 % / 2.1717 %
||T1||/||T2|| : 5.8057
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 | 52 | | 0.847426 |
| 1 3 | 3 1 | 54 | | -0.237931 |
| 3 1 | 1 2 | 16 | | -0.400890 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.056224 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.048902 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034581 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.061382 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.038977 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.049052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878123791 5.1106348070
2 0.1998103154 5.4371152602
3 0.5804198394 15.7940272534
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.847075799667437
@@ 4 2 -112.835077863409666
@@ 4 3 -112.454468339349745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6048 %
Double Excitation Contribution : 12.3952 %
||T1||/||T2|| : 2.6585
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 | 34 | | -0.651517 |
| 3 2 | 1 1 | 19 | | 0.651588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139995 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.139979 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.139988 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.140003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.187195
Printed all double excitations greater than 0.070414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2024 %
Double Excitation Contribution : 14.7976 %
||T1||/||T2|| : 2.3996
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 | 34 | | 0.642464 |
| 3 2 | 1 1 | 19 | | 0.642460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159352 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.148819 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.159356 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.148816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184610
Printed all double excitations greater than 0.076935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7109 %
Double Excitation Contribution : 17.2891 %
||T1||/||T2|| : 2.1872
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 | 35 | | 0.621852 |
| 3 2 | 2 1 | 20 | | 0.621771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.171678 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.176882 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.176904 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.171657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.181891
Printed all double excitations greater than 0.083160
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
3 5.83397642D-01 4.28375397D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16604461
2 0.18576123
3 0.58339764
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.283754D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660783429 4.5192215965
2 0.1857922662 5.0556647381
3 0.5825699276 15.8525341289
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.868809835905722
@@ 4 2 -112.849095912590400
@@ 4 3 -112.452318251172343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7490 %
Double Excitation Contribution (+/-): 0.5024 % / 2.7486 %
||T1||/||T2|| : 5.4553
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 | 34 | | 0.684381 |
| 3 2 | 1 1 | 19 | | 0.684354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.067087 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.061526 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.067089 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.061522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9388 %
Double Excitation Contribution (+/-): 0.5468 % / 3.5144 %
||T1||/||T2|| : 4.8604
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 | 34 | | -0.681914 |
| 3 2 | 1 1 | 19 | | 0.681932 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.078540 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.067396 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.078540 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.067401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9256 %
Double Excitation Contribution (+/-): 1.5658 % / 4.5086 %
||T1||/||T2|| : 3.9322
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 | 35 | | 0.665755 |
| 3 2 | 2 1 | 20 | | 0.666038 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.067164 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.088569 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.067200 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.091351 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.091305 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.088615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193830
Printed all double excitations greater than 0.049293
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.0348881787637225
Iter. 1: Coupled cluster CCSD energy : -112.8155596637194975
Iter. 2: Coupled cluster CCSD energy : -112.9055885561482881
Iter. 3: Coupled cluster CCSD energy : -112.9297353497145764
Iter. 4: Coupled cluster CCSD energy : -112.9269200977118714
Iter. 5: Coupled cluster CCSD energy : -112.9237174389682679
Iter. 6: Coupled cluster CCSD energy : -112.9225727819876397
Iter. 7: Coupled cluster CCSD energy : -112.9219695373444381
Iter. 8: Coupled cluster CCSD energy : -112.9218863509980366
Iter. 9: Coupled cluster CCSD energy : -112.9218643097001546
Iter. 10: Coupled cluster CCSD energy : -112.9218725125305980
Iter. 11: Coupled cluster CCSD energy : -112.9218598671166376
Iter. 12: Coupled cluster CCSD energy : -112.9218607055681360
Iter. 13: Coupled cluster CCSD energy : -112.9218593607636336
Iter. 14: Coupled cluster CCSD energy : -112.9218591322358378
Iter. 15: Coupled cluster CCSD energy : -112.9218589959162244
Iter. 16: Coupled cluster CCSD energy : -112.9218590624747804
Iter. 17: Coupled cluster CCSD energy : -112.9218590341989739
Iter. 18: Coupled cluster CCSD energy : -112.9218590296046187
CCSD energy converged to within 0.10D-07 is -112.921859029605
Final 2-norm of the CC vector function: 1.38491869D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5022281117
Total RSTAR energy: -113.0348881788
Total CCSD energy: -112.9218590296
+--------------------------------------------+
! 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: 13665
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 0.1201785731 3.2702253277
2 0.2210911225 6.0161954801
3 0.4769778415 12.9792273059
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.801680456459664
@@ 1 2 -112.700767907092583
@@ 1 3 -112.444881188061842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8362 %
Double Excitation Contribution : 9.1638 %
||T1||/||T2|| : 3.1484
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 | 82 | | -0.664972 |
| 3 3 | 1 1 | 97 | | 0.664972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.151787 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.151787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190616
Printed all double excitations greater than 0.060543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6437 %
Double Excitation Contribution : 9.3563 %
||T1||/||T2|| : 3.1126
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 | 55 | | 0.407607 |
| 2 2 | 1 1 | 82 | | 0.582944 |
| 3 3 | 1 1 | 97 | | 0.582944 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128448 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.134639 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.128448 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.077872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.190414
Printed all double excitations greater than 0.061176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5173 %
Double Excitation Contribution : 16.4827 %
||T1||/||T2|| : 2.2510
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 | 28 | | 0.338513 |
| 1 1 | 1 3 | 55 | | 0.702362 |
| 1 1 | 2 3 | 56 | | -0.206380 |
| 2 2 | 1 1 | 82 | | -0.257724 |
| 3 3 | 1 1 | 97 | | -0.257724 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.113126 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.113126 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.089206 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.089206 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.090990 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.093299 |
| 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | 0.091753 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.090990 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.093299 |
| 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | 0.091753 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.087936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.182776
Printed all double excitations greater than 0.081198
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.0728376344 1.9820128554
2 0.0981775631 2.6715473894
3 0.2807777287 7.6403506535
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.849021395174063
@@ 1 2 -112.823681466536939
@@ 1 3 -112.641081300896261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1126 %
Double Excitation Contribution (+/-): 0.9783 % / 0.9091 %
||T1||/||T2|| : 7.2099
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 | 82 | | 0.686863 |
| 3 3 | 1 1 | 97 | | 0.686863 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.031760 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.033423 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.031760 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.033423 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.070638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5962 %
Double Excitation Contribution (+/-): 0.3033 % / 2.1006 %
||T1||/||T2|| : 6.3718
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 | 82 | | 0.688760 |
| 3 3 | 1 1 | 97 | | -0.688760 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.035616 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.035616 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.101494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5526 %
Double Excitation Contribution (+/-): 0.2825 % / 1.1649 %
||T1||/||T2|| : 8.2517
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 | 55 | | 0.913437 |
| 1 1 | 3 3 | 57 | | -0.346061 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.024589 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.036962 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.024589 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.036962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024061
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.1617990748 4.4027767897
2 0.2999966610 8.1633244034
3 0.3938252894 10.7165312626
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.760059954787494
@@ 2 2 -112.621862368632193
@@ 2 3 -112.528033740162513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3226 %
Double Excitation Contribution : 7.6774 %
||T1||/||T2|| : 3.4678
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 | 31 | | 0.943819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081428 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.068211 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.135178 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.077649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192169
Printed all double excitations greater than 0.055416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6113 %
Double Excitation Contribution : 9.3887 %
||T1||/||T2|| : 3.1066
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 | 46 | | 0.897009 |
| 1 2 | 3 1 | 48 | | -0.285939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.175943 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.098917 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.077729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190380
Printed all double excitations greater than 0.061282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5475 %
Double Excitation Contribution : 48.4525 %
||T1||/||T2|| : 1.0314
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 | 16 | | 0.683097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.275335 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.407034 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.170671 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.287001 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.210697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.143593
Printed all double excitations greater than 0.139216
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1196780540 3.2566055095
2 0.2602036296 7.0805009367
3 0.3083592742 8.3908826863
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.802180975583525
@@ 2 2 -112.661655400045930
@@ 2 3 -112.613499755356301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3408 %
Double Excitation Contribution (+/-): 0.2601 % / 1.3991 %
||T1||/||T2|| : 7.6987
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 | 31 | | 0.958577 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035198 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.053744 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.031538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7526 %
Double Excitation Contribution (+/-): 0.2322 % / 2.0151 %
||T1||/||T2|| : 6.5952
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 | 46 | | 0.908342 |
| 1 2 | 3 1 | 48 | | -0.306426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.083150 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.054205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2502 %
Double Excitation Contribution (+/-): 0.4892 % / 6.2606 %
||T1||/||T2|| : 3.7169
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 | 46 | | 0.238180 |
| 2 1 | 1 2 | 16 | | -0.895547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.067930 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.076428 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.052129 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.102551 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.116455 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.109275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051961
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.1617990748 4.4027767897
2 0.2999966610 8.1633244034
3 0.3938252894 10.7165312626
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.760059954787494
@@ 3 2 -112.621862368632179
@@ 3 3 -112.528033740162499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3226 %
Double Excitation Contribution : 7.6774 %
||T1||/||T2|| : 3.4678
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 | 31 | | 0.943819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081428 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.068211 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.077649 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.135178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192169
Printed all double excitations greater than 0.055416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6113 %
Double Excitation Contribution : 9.3887 %
||T1||/||T2|| : 3.1066
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 | 52 | | 0.897009 |
| 1 3 | 3 1 | 54 | | -0.285939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.077729 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.098917 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.175943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190380
Printed all double excitations greater than 0.061282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5475 %
Double Excitation Contribution : 48.4525 %
||T1||/||T2|| : 1.0314
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 | 16 | | 0.683097 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.275335 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.170671 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.407034 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.210697 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.287001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.143593
Printed all double excitations greater than 0.139216
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1196780540 3.2566055095
2 0.2602036296 7.0805009367
3 0.3083592742 8.3908826863
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.802180975583539
@@ 3 2 -112.661655400045930
@@ 3 3 -112.613499755356344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3408 %
Double Excitation Contribution (+/-): 0.2601 % / 1.3991 %
||T1||/||T2|| : 7.6987
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 | 31 | | 0.958577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035198 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.031538 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.053744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7526 %
Double Excitation Contribution (+/-): 0.2322 % / 2.0151 %
||T1||/||T2|| : 6.5952
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 | 52 | | 0.908342 |
| 1 3 | 3 1 | 54 | | -0.306426 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.054205 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.083150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2502 %
Double Excitation Contribution (+/-): 0.4892 % / 6.2606 %
||T1||/||T2|| : 3.7169
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 | 52 | | 0.238180 |
| 3 1 | 1 2 | 16 | | -0.895547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.076428 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.067930 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.102551 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.109275 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.052129 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.116455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.1174404083 3.1957160732
2 0.1201798664 3.2702605185
3 0.4826612660 13.1338811521
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.804418621261178
@@ 4 2 -112.801679163221351
@@ 4 3 -112.439197763615653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7269 %
Double Excitation Contribution : 10.2731 %
||T1||/||T2|| : 2.9554
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 | 34 | | -0.660942 |
| 3 2 | 1 1 | 19 | | 0.660942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125523 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.125523 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.125523 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.125523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.189449
Printed all double excitations greater than 0.064103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6368 %
Double Excitation Contribution : 13.3632 %
||T1||/||T2|| : 2.5462
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 | 34 | | 0.649421 |
| 3 2 | 1 1 | 19 | | 0.649417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.155090 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.141370 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.155091 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.141369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.186158
Printed all double excitations greater than 0.073112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0483 %
Double Excitation Contribution : 98.9517 %
||T1||/||T2|| : 0.1029
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 | 13 | | -0.098296 |
| 4 1 | 4 3 | 16 | | 0.020764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.235380 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.235380 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.884683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.020477
Printed all double excitations greater than 0.198949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.0981747086 2.6714697144
2 0.1117432309 3.0406879886
3 0.4381142675 11.9216956596
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.823684321040943
@@ 4 2 -112.810115798713468
@@ 4 3 -112.483744762150693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5961 %
Double Excitation Contribution (+/-): 0.3033 % / 2.1007 %
||T1||/||T2|| : 6.3717
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 | 34 | | 0.688756 |
| 3 2 | 1 1 | 19 | | 0.688760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056755 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.044736 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056754 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.044737 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.035621 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.035621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8070 %
Double Excitation Contribution (+/-): 0.2756 % / 2.9174 %
||T1||/||T2|| : 5.5062
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 | 34 | | -0.686617 |
| 3 2 | 1 1 | 19 | | 0.686651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072867 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.053300 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.072862 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0709 %
Double Excitation Contribution (+/-): 7.0308 % / 92.8983 %
||T1||/||T2|| : 0.0266
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 | 34 | | 0.017451 |
| 2 3 | 2 1 | 35 | | -0.006688 |
| 3 2 | 1 1 | 19 | | -0.017453 |
| 3 2 | 2 1 | 20 | | 0.006674 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.246300 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.245445 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.246301 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.844163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.005326
Printed all double excitations greater than 0.199929
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -112.9218590296046187
Iter. 1: Coupled cluster CC3 energy : -112.9948212658220967
Iter. 2: Coupled cluster CC3 energy : -112.9855109564076798
Iter. 3: Coupled cluster CC3 energy : -112.9955946918807115
Iter. 4: Coupled cluster CC3 energy : -113.0009124287259823
Iter. 5: Coupled cluster CC3 energy : -113.0005257062925352
Iter. 6: Coupled cluster CC3 energy : -113.0007645031730732
Iter. 7: Coupled cluster CC3 energy : -113.0008272861585681
Iter. 8: Coupled cluster CC3 energy : -113.0008492438064707
Iter. 9: Coupled cluster CC3 energy : -113.0008447841292849
Iter. 10: Coupled cluster CC3 energy : -113.0008459775476268
Iter. 11: Coupled cluster CC3 energy : -113.0008459628064941
Iter. 12: Coupled cluster CC3 energy : -113.0008478634255624
Iter. 13: Coupled cluster CC3 energy : -113.0008484336886028
Iter. 14: Coupled cluster CC3 energy : -113.0008488015655672
Iter. 15: Coupled cluster CC3 energy : -113.0008488297517886
Iter. 16: Coupled cluster CC3 energy : -113.0008488314370396
CC3 energy converged to within 0.10D-07 is -113.000848831437
Final 2-norm of the CC vector function: 1.06768896D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5022281117
Total RSTAR energy: -112.9218590296
Total CC3 energy: -113.0008488314
+--------------------------------------------+
! 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: 13665
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 2.44225412D-01 4.11252575D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.44225412D-01-4.11252575D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14787730
2 0.24422541
3 0.24422541
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04112526
3 -0.04112526
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27886635D-01 4.86352663D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27886635D-01-4.86352663D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14746668
2 0.22788663
3 0.22788663
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04863527
3 -0.04863527
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21938856D-01 5.11030841D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21938856D-01-5.11030841D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14772074
2 0.22193886
3 0.22193886
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05110308
3 -0.05110308
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21280955D-01 5.08668743D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21280955D-01-5.08668743D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774642
2 0.22128096
3 0.22128096
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05086687
3 -0.05086687
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21471523D-01 5.07025165D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21471523D-01-5.07025165D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14775353
2 0.22147152
3 0.22147152
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05070252
3 -0.05070252
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21493514D-01 5.06229108D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21493514D-01-5.06229108D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774891
2 0.22149351
3 0.22149351
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05062291
3 -0.05062291
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21538372D-01 5.06248349D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21538372D-01-5.06248349D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22153837
3 0.22153837
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05062483
3 -0.05062483
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21557246D-01 5.06233940D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21557246D-01-5.06233940D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22155725
3 0.22155725
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05062339
3 -0.05062339
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21604752D-01 5.06128642D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21604752D-01-5.06128642D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22160475
3 0.22160475
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05061286
3 -0.05061286
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21623632D-01 5.06390014D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21623632D-01-5.06390014D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22162363
3 0.22162363
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05063900
3 -0.05063900
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21615221D-01 5.06626939D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21615221D-01-5.06626939D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22161522
3 0.22161522
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05066269
3 -0.05066269
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21621105D-01 5.06645885D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21621105D-01-5.06645885D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22162110
3 0.22162110
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05066459
3 -0.05066459
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21621407D-01 5.06663678D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21621407D-01-5.06663678D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22162141
3 0.22162141
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05066637
3 -0.05066637
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21615423D-01 5.06741956D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21615423D-01-5.06741956D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22161542
3 0.22161542
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05067420
3 -0.05067420
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21609646D-01 5.06841261D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21609646D-01-5.06841261D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22160965
3 0.22160965
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068413
3 -0.05068413
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21596415D-01 5.06841580D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21596415D-01-5.06841580D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22159642
3 0.22159642
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068416
3 -0.05068416
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21600133D-01 5.06881893D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21600133D-01-5.06881893D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22160013
3 0.22160013
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068819
3 -0.05068819
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21606677D-01 5.06859153D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21606677D-01-5.06859153D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22160668
3 0.22160668
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068592
3 -0.05068592
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21601743D-01 5.06980968D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21601743D-01-5.06980968D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22160174
3 0.22160174
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05069810
3 -0.05069810
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21579381D-01 5.06840523D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21579381D-01-5.06840523D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22157938
3 0.22157938
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068405
3 -0.05068405
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21611632D-01 5.06596345D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21611632D-01-5.06596345D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22161163
3 0.22161163
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05065963
3 -0.05065963
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21600479D-01 5.06598327D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21600479D-01-5.06598327D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22160048
3 0.22160048
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05065983
3 -0.05065983
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21598021D-01 5.06577714D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21598021D-01-5.06577714D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22159802
3 0.22159802
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05065777
3 -0.05065777
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21595056D-01 5.06473188D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21595056D-01-5.06473188D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22159506
3 0.22159506
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05064732
3 -0.05064732
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21588029D-01 5.06318850D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21588029D-01-5.06318850D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158803
3 0.22158803
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05063188
3 -0.05063188
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21587887D-01 5.06234148D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21587887D-01-5.06234148D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158789
3 0.22158789
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05062341
3 -0.05062341
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21586248D-01 5.06252440D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21586248D-01-5.06252440D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158625
3 0.22158625
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05062524
3 -0.05062524
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21587349D-01 5.06214559D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21587349D-01-5.06214559D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158735
3 0.22158735
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05062146
3 -0.05062146
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21587691D-01 5.06046457D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21587691D-01-5.06046457D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158769
3 0.22158769
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05060465
3 -0.05060465
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21589534D-01 5.05987135D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21589534D-01-5.05987135D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158953
3 0.22158953
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05059871
3 -0.05059871
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21588278D-01 5.05947300D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21588278D-01-5.05947300D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158828
3 0.22158828
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05059473
3 -0.05059473
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21587817D-01 5.05897665D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21587817D-01-5.05897665D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158782
3 0.22158782
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05058977
3 -0.05058977
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21587322D-01 5.05884762D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21587322D-01-5.05884762D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158732
3 0.22158732
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05058848
3 -0.05058848
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21589977D-01 5.05878840D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21589977D-01-5.05878840D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158998
3 0.22158998
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05058788
3 -0.05058788
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21586050D-01 5.05817892D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21586050D-01-5.05817892D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22158605
3 0.22158605
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05058179
3 -0.05058179
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21576994D-01 5.05733586D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21576994D-01-5.05733586D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22157699
3 0.22157699
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05057336
3 -0.05057336
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21575731D-01 5.05687489D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21575731D-01-5.05687489D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14774289
2 0.22157573
3 0.22157573
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05056875
3 -0.05056875
==== 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 15:32:10 2019
Host name : nazare064.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 52 minutes 47 seconds
Total wall time used in DALTON: 5 minutes 19 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
Reference in New Issue Copy Permalink