8384 lines
336 KiB
Plaintext
8384 lines
336 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** 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 16:36:01 2019
|
||
Host name : nazare062.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=9.0 Atoms=1
|
||
F 0.00000000 0.0000000000 1.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.35060596 Isotope 1
|
||
3 : 0.00000000 0.00000000 -0.94939404 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
|
||
---------------
|
||
|
||
Li 7.016005
|
||
F 18.998403
|
||
|
||
Total mass: 26.014408 amu
|
||
Natural abundance: 92.500 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 12.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9493940396
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li F
|
||
------ ------
|
||
Li : 0.000000
|
||
F : 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "F " and "Li ".
|
||
|
||
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F Li 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.424834 0.000000 1.000000 0.000000
|
||
IC 2.424834 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 208417.98 MHz ( 6.952076 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 20.769230769231 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 Li px 4
|
||
18 Li px 7
|
||
19 Li dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 Li py 5
|
||
24 Li py 8
|
||
25 Li dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 Li dxy 11
|
||
30 F dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.30727152 0.78100626 2.60515647
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.05 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
|
||
-26.390363 -3.078868 -1.285779 -0.449827 -0.178569
|
||
-0.105793
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.746906 -0.113094
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.746906 -0.113094
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:36:01 2019
|
||
Host name : nazare062.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 12
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 6 | 4 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 12 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -104.504293703 2.58D+00 -1.05D+02 4 1 1 0
|
||
Virial theorem: -V/T = 1.911220
|
||
@ MULPOP Li 0.49; F -0.49;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -104.821760540 6.31D-01 -3.17D-01 4 1 1 0
|
||
Virial theorem: -V/T = 1.932045
|
||
@ MULPOP Li 0.39; F -0.39;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -104.903616677 2.87D-01 -8.19D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.937763
|
||
@ MULPOP Li 0.30; F -0.30;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -104.965343770 3.20D-01 -6.17D-02 4 1 1 0
|
||
|
||
Info: SCF gradient has been lower than now,
|
||
therefore 1 old iterations are removed from DIIS.
|
||
Virial theorem: -V/T = 1.945589
|
||
@ MULPOP Li 0.17; F -0.17;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -105.010575029 2.48D-01 -4.52D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.947323
|
||
@ MULPOP Li 0.10; F -0.10;
|
||
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -105.051774034 3.43D-01 -4.12D-02 4 1 1 0
|
||
|
||
Info: SCF gradient has been lower than now,
|
||
therefore 2 old iterations are removed from DIIS.
|
||
Virial theorem: -V/T = 1.957816
|
||
@ MULPOP Li -0.08; F 0.08;
|
||
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -105.058651057 1.60D-01 -6.88D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.951565
|
||
@ MULPOP Li -0.04; F 0.04;
|
||
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -105.066302191 1.77D-01 -7.65D-03 4 1 1 0
|
||
|
||
Info: SCF gradient has been lower than now,
|
||
therefore 1 old iterations are removed from DIIS.
|
||
Virial theorem: -V/T = 1.958037
|
||
@ MULPOP Li -0.14; F 0.14;
|
||
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -105.072879613 3.26D-02 -6.58D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.959255
|
||
@ MULPOP Li -0.22; F 0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -105.073094549 1.84D-02 -2.15D-04 4 1 1 0
|
||
Virial theorem: -V/T = 1.959776
|
||
@ MULPOP Li -0.24; F 0.24;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -105.073131817 1.00D-02 -3.73D-05 4 1 1 0
|
||
Virial theorem: -V/T = 1.959796
|
||
@ MULPOP Li -0.25; F 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 12 -105.073145187 1.53D-03 -1.34D-05 4 1 1 0
|
||
Virial theorem: -V/T = 1.959852
|
||
@ MULPOP Li -0.25; F 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 13 -105.073145510 2.21D-04 -3.24D-07 4 1 1 0
|
||
Virial theorem: -V/T = 1.959837
|
||
@ MULPOP Li -0.25; F 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 14 -105.073145519 5.26D-05 -8.96D-09 4 1 1 0
|
||
Virial theorem: -V/T = 1.959837
|
||
@ MULPOP Li -0.25; F 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 15 -105.073145520 6.46D-06 -3.53D-10 4 1 1 0
|
||
Virial theorem: -V/T = 1.959836
|
||
@ MULPOP Li -0.25; F 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 16 -105.073145520 7.66D-07 -7.30D-12 4 1 1 0
|
||
|
||
@ *** DIIS converged in 16 iterations !
|
||
@ Converged SCF energy, gradient: -105.073145519571 7.66D-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 : 12
|
||
Orbital occupations : 4 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.67367996 -3.43343948 -1.62391077 -0.25737103 0.03709280
|
||
0.07362518 0.15135919 0.29574368 0.33548430 0.41552607
|
||
0.67237594 1.71296128 2.34044423 3.58725338 4.64053808
|
||
7.75504807
|
||
|
||
2 B1 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096
|
||
3.38808032
|
||
|
||
3 B2 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096
|
||
3.38808032
|
||
|
||
4 A2 0.33548430 3.58725338
|
||
|
||
E(LUMO) : 0.03709280 au (symmetry 1)
|
||
- E(HOMO) : -0.25737103 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.29446383 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.045 0.011
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -105.073145519571
|
||
@ Nuclear repulsion: 20.769230769231
|
||
@ Electronic energy: -125.842376288802
|
||
|
||
@ Final gradient norm: 0.000000766288
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:36:01 2019
|
||
Host name : nazare062.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 Li :s -0.0015 -0.8643 0.4319 -0.6156 -0.0509 -0.5037 0.1687
|
||
2 Li :s -0.0040 -0.0473 0.0146 -0.7723 -0.4351 -0.4481 -0.7697
|
||
3 Li :s 0.0003 0.0126 0.0075 -0.3312 0.4588 1.3301 1.1684
|
||
4 Li :pz -0.0003 -0.0151 -0.0353 0.4080 0.0056 0.4942 0.1642
|
||
5 Li :pz 0.0001 0.0110 0.0136 -0.2291 0.9560 -0.3693 -0.3780
|
||
6 Li :dxx 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529
|
||
7 Li :dyy 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529
|
||
8 Li :dzz 0.0009 0.0168 -0.0017 0.0427 0.0144 -0.1395 -0.0233
|
||
9 F :s -1.0012 -0.0048 -0.0243 0.0730 -0.0033 0.0519 -0.0093
|
||
10 F :s -0.0078 -0.4285 -0.9992 0.5142 -0.0696 0.2494 -0.0623
|
||
11 F :s 0.0047 0.2804 0.0346 -0.2670 -0.0412 -0.4128 -0.0882
|
||
12 F :pz 0.0034 0.2860 -0.2661 -0.7414 0.0265 -0.6071 0.5044
|
||
13 F :pz -0.0027 -0.1939 0.0350 0.2005 0.0519 0.1579 0.1277
|
||
14 F :dxx 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126
|
||
15 F :dyy 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126
|
||
16 F :dzz 0.0007 -0.0289 0.0054 0.0168 0.0039 0.0028 0.0089
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 Li :s -0.6040 0.0000 -0.3764 1.2924 -0.8902 -2.6203 -0.0000
|
||
2 Li :s -0.8125 0.0000 0.0307 4.3390 -2.1504 -6.2032 -0.0000
|
||
3 Li :s 0.8186 -0.0000 -0.1090 0.2482 -0.1114 0.4750 0.0000
|
||
4 Li :pz -1.5126 -0.0000 -0.0461 0.7281 0.7388 -0.6868 -0.0000
|
||
5 Li :pz 0.7714 0.0000 0.1089 -0.2817 -0.1987 0.2687 0.0000
|
||
6 Li :dxx 0.0139 -0.4990 -0.2131 -1.2115 0.4732 1.2072 0.0503
|
||
7 Li :dyy 0.0139 0.4990 -0.2131 -1.2115 0.4732 1.2072 -0.0503
|
||
8 Li :dzz -0.3633 -0.0000 0.6692 -0.9647 0.9072 1.2498 0.0000
|
||
9 F :s 0.0310 0.0000 0.0763 -0.0394 0.2602 -0.7113 -0.0000
|
||
10 F :s 0.4331 0.0000 0.3720 -0.2903 1.1697 -2.6967 0.0000
|
||
11 F :s 0.5446 -0.0000 -0.5149 -0.5387 -1.5008 5.0399 0.0000
|
||
12 F :pz -0.1868 -0.0000 -0.5995 0.1725 1.1787 0.3425 0.0000
|
||
13 F :pz 0.3276 0.0000 -0.1133 -0.4112 -2.1607 -1.1165 -0.0000
|
||
14 F :dxx 0.0072 -0.0109 0.0220 0.0021 0.0819 -0.0403 -0.5014
|
||
15 F :dyy 0.0072 0.0109 0.0220 0.0021 0.0819 -0.0403 0.5014
|
||
16 F :dzz -0.0066 -0.0000 0.0142 -0.0213 0.0075 -0.2824 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :px -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363
|
||
2 Li :px 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750
|
||
3 Li :dxz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470
|
||
4 F :px -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056
|
||
5 F :px 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093
|
||
6 F :dxz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :py -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363
|
||
2 Li :py 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750
|
||
3 Li :dyz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470
|
||
4 F :py -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056
|
||
5 F :py 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093
|
||
6 F :dyz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 Li :dxy -0.9981 -0.1005
|
||
2 F :dxy -0.0218 1.0029
|
||
|
||
Total CPU time used in SIRIUS : 0.07 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:36:01 2019
|
||
Host name : nazare062.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -105.3376741480678476
|
||
Iter. 1: Coupled cluster CC2 energy : -105.3371959600450083
|
||
Iter. 2: Coupled cluster CC2 energy : -105.3471601749614734
|
||
Iter. 3: Coupled cluster CC2 energy : -105.3533860321877142
|
||
Iter. 4: Coupled cluster CC2 energy : -105.3525876423329208
|
||
Iter. 5: Coupled cluster CC2 energy : -105.3524590459066559
|
||
Iter. 6: Coupled cluster CC2 energy : -105.3527058271807277
|
||
Iter. 7: Coupled cluster CC2 energy : -105.3527245337976836
|
||
Iter. 8: Coupled cluster CC2 energy : -105.3527009955727323
|
||
Iter. 9: Coupled cluster CC2 energy : -105.3527019794150021
|
||
Iter. 10: Coupled cluster CC2 energy : -105.3527035277303696
|
||
Iter. 11: Coupled cluster CC2 energy : -105.3527042485808494
|
||
Iter. 12: Coupled cluster CC2 energy : -105.3527041871568031
|
||
Iter. 13: Coupled cluster CC2 energy : -105.3527041963300235
|
||
|
||
CC2 energy converged to within 0.10D-07 is -105.352704196330
|
||
Final 2-norm of the CC vector function: 9.80706324D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.0731455196
|
||
|
||
Total MP2 energy: -105.3376741481
|
||
|
||
Total CC2 energy: -105.3527041963
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1494972216 4.0680263339
|
||
2 0.1746385869 4.7521576848
|
||
3 0.2104487819 5.7266026618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.203206974779292
|
||
@@ 1 2 -105.178065609475965
|
||
@@ 1 3 -105.142255414392309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5243 %
|
||
|
||
Double Excitation Contribution : 11.4757 %
|
||
|
||
||T1||/||T2|| : 2.7774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.916418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.260340 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.100301 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.130380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.188175
|
||
|
||
Printed all double excitations greater than 0.067752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2360 %
|
||
|
||
Double Excitation Contribution : 3.7640 %
|
||
|
||
||T1||/||T2|| : 5.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.205381 |
|
||
| 1 1 | 2 4 | 38 | | 0.724230 |
|
||
| 1 1 | 3 4 | 39 | | -0.576070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.063384 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.066372 |
|
||
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.071650 |
|
||
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.056646 |
|
||
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | -0.055324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
Printed all double excitations greater than 0.038802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8286 %
|
||
|
||
Double Excitation Contribution : 8.1714 %
|
||
|
||
||T1||/||T2|| : 3.3523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.518246 |
|
||
| 1 1 | 3 4 | 39 | | 0.800619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.184780 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.065540 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.067715 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.099397 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.075442 |
|
||
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.068221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.191654
|
||
|
||
Printed all double excitations greater than 0.057171
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0309443206 0.8420377971
|
||
2 0.1367605701 3.7214444177
|
||
3 0.2047643146 5.5719204378
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.321759875724396
|
||
@@ 1 2 -105.215943626230697
|
||
@@ 1 3 -105.147939881702371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0646 % / 0.3215 %
|
||
|
||
||T1||/||T2|| : 16.0623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.290247 |
|
||
| 1 1 | 2 4 | 38 | | 0.690546 |
|
||
| 1 1 | 3 4 | 39 | | -0.611042 |
|
||
| 1 1 | 6 4 | 42 | | 0.210742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026362 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.015426 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.012930 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.018765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199614
|
||
|
||
|
||
Printed all double excitations greater than 0.012427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 1.7732 %
|
||
|
||
||T1||/||T2|| : 7.1286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.884912 |
|
||
| 1 1 | 2 4 | 38 | | 0.413588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.097467 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.043263 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.030588 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.038781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198061
|
||
|
||
|
||
Printed all double excitations greater than 0.027784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1569 % / 2.4043 %
|
||
|
||
||T1||/||T2|| : 6.1680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.214251 |
|
||
| 1 1 | 2 4 | 38 | | 0.587400 |
|
||
| 1 1 | 3 4 | 39 | | 0.756758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.038294 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.115144 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.043904 |
|
||
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.036287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.197422
|
||
|
||
|
||
Printed all double excitations greater than 0.032008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.941
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1451011156 3.9484022060
|
||
2 0.2679580171 7.2915085566
|
||
3 0.3957570112 10.7690960861
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.207603080725349
|
||
@@ 2 2 -105.084746179188855
|
||
@@ 2 3 -104.956947185110039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6788 %
|
||
|
||
Double Excitation Contribution : 11.3212 %
|
||
|
||
||T1||/||T2|| : 2.7988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.918992 |
|
||
| 2 1 | 2 4 | 17 | | -0.203105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.263831 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.110226 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.070673 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.096287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.188339
|
||
|
||
Printed all double excitations greater than 0.067294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0408 %
|
||
|
||
Double Excitation Contribution : 8.9592 %
|
||
|
||
||T1||/||T2|| : 3.1878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 4 | 17 | | 0.929736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.179465 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.135783 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.078506 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.092663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.190831
|
||
|
||
Printed all double excitations greater than 0.059864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9816 %
|
||
|
||
Double Excitation Contribution : 9.0184 %
|
||
|
||
||T1||/||T2|| : 3.1762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 4 | 18 | | 0.947084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.068271 |
|
||
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.185027 |
|
||
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.104955 |
|
||
| 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104682 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.084662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.190769
|
||
|
||
Printed all double excitations greater than 0.060061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1359605757 3.6996754623
|
||
2 0.2474374374 6.7331151777
|
||
3 0.3867934873 10.5251861932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.216743620647577
|
||
@@ 2 2 -105.105266758903596
|
||
@@ 2 3 -104.965910709015574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.6866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.926854 |
|
||
| 2 1 | 2 4 | 17 | | -0.341374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.104139 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.047890 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.032671 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.051202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.197800
|
||
|
||
|
||
Printed all double excitations greater than 0.029581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1332 % / 1.9488 %
|
||
|
||
||T1||/||T2|| : 6.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.312849 |
|
||
| 2 1 | 2 4 | 17 | | 0.925717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081479 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.032511 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.041514 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.064452 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.032618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 1.5669 %
|
||
|
||
||T1||/||T2|| : 7.6070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 4 | 18 | | -0.979174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087432 |
|
||
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.043841 |
|
||
| 2 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.041927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.941
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1451011156 3.9484022060
|
||
2 0.2679580171 7.2915085566
|
||
3 0.3957570112 10.7690960861
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.207603080725349
|
||
@@ 3 2 -105.084746179188855
|
||
@@ 3 3 -104.956947185110039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6788 %
|
||
|
||
Double Excitation Contribution : 11.3212 %
|
||
|
||
||T1||/||T2|| : 2.7988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.918992 |
|
||
| 3 1 | 2 4 | 17 | | -0.203105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.263831 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.110226 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.070673 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.096287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.188339
|
||
|
||
Printed all double excitations greater than 0.067294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0408 %
|
||
|
||
Double Excitation Contribution : 8.9592 %
|
||
|
||
||T1||/||T2|| : 3.1878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 4 | 17 | | 0.929736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.179465 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.135783 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.078506 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.092663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.190831
|
||
|
||
Printed all double excitations greater than 0.059864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9816 %
|
||
|
||
Double Excitation Contribution : 9.0184 %
|
||
|
||
||T1||/||T2|| : 3.1762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 4 | 18 | | 0.947084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.068271 |
|
||
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.185027 |
|
||
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.104955 |
|
||
| 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104682 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.084662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.190769
|
||
|
||
Printed all double excitations greater than 0.060061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1359605757 3.6996754623
|
||
2 0.2474374374 6.7331151777
|
||
3 0.3867934873 10.5251861932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.216743620647577
|
||
@@ 3 2 -105.105266758903596
|
||
@@ 3 3 -104.965910709015574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.6866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.926854 |
|
||
| 3 1 | 2 4 | 17 | | -0.341374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.104139 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.047890 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.032671 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.051202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.197800
|
||
|
||
|
||
Printed all double excitations greater than 0.029581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1332 % / 1.9488 %
|
||
|
||
||T1||/||T2|| : 6.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.312849 |
|
||
| 3 1 | 2 4 | 17 | | 0.925717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081479 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.032511 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.041514 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.064452 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.032618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 1.5669 %
|
||
|
||
||T1||/||T2|| : 7.6070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 4 | 18 | | -0.979174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087432 |
|
||
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.043841 |
|
||
| 3 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.041927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.544
|
||
Start vector guessed from diagonal
|
||
... selected element no.578
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3632047209 9.8833032074
|
||
2 0.6001145870 16.3299485959
|
||
3 0.6736540630 18.3310595342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.989499475425134
|
||
@@ 4 2 -104.752589609365046
|
||
@@ 4 3 -104.679050133282075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3726 %
|
||
|
||
Double Excitation Contribution : 8.6274 %
|
||
|
||
||T1||/||T2|| : 3.2544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.955599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.060764 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.064241 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.195077 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.124043 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.074639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.191178
|
||
|
||
Printed all double excitations greater than 0.058745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4369 %
|
||
|
||
Double Excitation Contribution : 99.5631 %
|
||
|
||
||T1||/||T2|| : 0.0662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.065703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.997269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
Printed all single excitations greater than 0.013220
|
||
|
||
Printed all double excitations greater than 0.199563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1386 %
|
||
|
||
Double Excitation Contribution : 13.8614 %
|
||
|
||
||T1||/||T2|| : 2.4928
|
||
|
||
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 | 14 | | -0.633582 |
|
||
| 3 2 | 1 1 | 9 | | -0.632786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 3 | 2 29 | 1662 | -0.105399 |
|
||
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096677 |
|
||
| 4 1 1 1 | 2 9 2 4 | 4 45 | 1952 | -0.105534 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.154862 |
|
||
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.096554 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.155060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.185622
|
||
|
||
Printed all double excitations greater than 0.074462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 6.75044038D-01 1.70475837D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.36225961
|
||
2 0.59912726
|
||
3 0.67504404
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00170476
|
||
==== 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 0.3622600932 9.8575985810
|
||
2 0.5991272074 16.3030806311
|
||
3 0.6722887016 18.2939061606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.990444103092486
|
||
@@ 4 2 -104.753576988933801
|
||
@@ 4 3 -104.680415494681085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1290 % / 1.5434 %
|
||
|
||
||T1||/||T2|| : 7.6676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.991338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.088014 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.046741 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.027422 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.043917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0004 % / 99.9832 %
|
||
|
||
||T1||/||T2|| : 0.0128
|
||
|
||
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 | 14 | | 0.008941 |
|
||
| 3 2 | 1 1 | 9 | | -0.008952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.002565
|
||
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0126 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4024 % / 3.5850 %
|
||
|
||
||T1||/||T2|| : 3.9625
|
||
|
||
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 | 14 | | -0.656088 |
|
||
| 2 3 | 2 1 | 15 | | 0.197564 |
|
||
| 3 2 | 1 1 | 9 | | -0.655967 |
|
||
| 3 2 | 2 1 | 10 | | 0.197519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | -0.050776 |
|
||
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | 0.054414 |
|
||
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.049913 |
|
||
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.050782 |
|
||
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.054420 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.068207 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.079909 |
|
||
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.049899 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.068219 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.079923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.193920
|
||
|
||
|
||
Printed all double excitations greater than 0.048938
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -105.3527041963300235
|
||
Iter. 1: Coupled cluster CCSD energy : -105.3367639189017808
|
||
Iter. 2: Coupled cluster CCSD energy : -105.3430095577012651
|
||
Iter. 3: Coupled cluster CCSD energy : -105.3501986952740879
|
||
Iter. 4: Coupled cluster CCSD energy : -105.3506030999112255
|
||
Iter. 5: Coupled cluster CCSD energy : -105.3510131827349880
|
||
Iter. 6: Coupled cluster CCSD energy : -105.3510624461666509
|
||
Iter. 7: Coupled cluster CCSD energy : -105.3510597577601828
|
||
Iter. 8: Coupled cluster CCSD energy : -105.3510671939635017
|
||
Iter. 9: Coupled cluster CCSD energy : -105.3510689097095678
|
||
Iter. 10: Coupled cluster CCSD energy : -105.3510730050044089
|
||
Iter. 11: Coupled cluster CCSD energy : -105.3510741831608897
|
||
Iter. 12: Coupled cluster CCSD energy : -105.3510747833756227
|
||
Iter. 13: Coupled cluster CCSD energy : -105.3510749340483414
|
||
Iter. 14: Coupled cluster CCSD energy : -105.3510749300412073
|
||
|
||
CCSD energy converged to within 0.10D-07 is -105.351074930041
|
||
Final 2-norm of the CC vector function: 8.96438955D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.0731455196
|
||
|
||
Total RSTAR energy: -105.3527041963
|
||
|
||
Total CCSD energy: -105.3510749300
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
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 0.1495782603 4.0702315116
|
||
2 0.1795855185 4.8867705431
|
||
3 0.2051119741 5.5813807341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.201496669701598
|
||
@@ 1 2 -105.171489411516703
|
||
@@ 1 3 -105.145962955912069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6372 %
|
||
|
||
Double Excitation Contribution : 20.3628 %
|
||
|
||
||T1||/||T2|| : 1.9776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.844378 |
|
||
| 1 1 | 2 4 | 38 | | 0.232524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.317376 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.225535 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.168467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.178479
|
||
|
||
Printed all double excitations greater than 0.090250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3717 %
|
||
|
||
Double Excitation Contribution : 9.6283 %
|
||
|
||
||T1||/||T2|| : 3.0637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.352055 |
|
||
| 1 1 | 2 4 | 38 | | 0.758519 |
|
||
| 1 1 | 3 4 | 39 | | -0.399510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.080566 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.083268 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.090075 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.096592 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.075681 |
|
||
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.163738 |
|
||
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | -0.064780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190128
|
||
|
||
Printed all double excitations greater than 0.062059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5468 %
|
||
|
||
Double Excitation Contribution : 15.4532 %
|
||
|
||
||T1||/||T2|| : 2.3390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.304777 |
|
||
| 1 1 | 3 4 | 39 | | 0.857226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097852 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.268856 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.098375 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.089480 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.170541 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.092406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.183899
|
||
|
||
Printed all double excitations greater than 0.078621
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
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 0.0284509123 0.7741887047
|
||
2 0.1393164699 3.7909939900
|
||
3 0.1981218454 5.3911696560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.322624017777926
|
||
@@ 1 2 -105.211758460114481
|
||
@@ 1 3 -105.152953084626844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0510 % / 0.2738 %
|
||
|
||
||T1||/||T2|| : 17.5183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.289469 |
|
||
| 1 1 | 2 4 | 38 | | 0.684666 |
|
||
| 1 1 | 3 4 | 39 | | -0.612399 |
|
||
| 1 1 | 6 4 | 42 | | 0.222887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.022142 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.016529 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.012210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199675
|
||
|
||
|
||
Printed all double excitations greater than 0.011398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0491 % / 3.3304 %
|
||
|
||
||T1||/||T2|| : 5.3470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.878856 |
|
||
| 1 1 | 2 4 | 38 | | 0.407697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.133612 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.088468 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.049363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.196591
|
||
|
||
|
||
Printed all double excitations greater than 0.036767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0245 % / 5.7449 %
|
||
|
||
||T1||/||T2|| : 4.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.580550 |
|
||
| 1 1 | 3 4 | 39 | | 0.749050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.073684 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.197731 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.066081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.194145
|
||
|
||
|
||
Printed all double excitations greater than 0.048039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.1418642771 3.8603233492
|
||
2 0.2577223433 7.0129817020
|
||
3 0.3723354666 10.1317634355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.209210652965581
|
||
@@ 2 2 -105.093352586777613
|
||
@@ 2 3 -104.978739463483052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7271 %
|
||
|
||
Double Excitation Contribution : 20.2729 %
|
||
|
||
||T1||/||T2|| : 1.9831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.859836 |
|
||
| 2 1 | 2 4 | 17 | | -0.237062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.310273 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.227861 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.137779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.178580
|
||
|
||
Printed all double excitations greater than 0.090051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4376 %
|
||
|
||
Double Excitation Contribution : 20.5624 %
|
||
|
||
||T1||/||T2|| : 1.9655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.249328 |
|
||
| 2 1 | 2 4 | 17 | | 0.842224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.277004 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.248462 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.122549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.178256
|
||
|
||
Printed all double excitations greater than 0.090692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4243 %
|
||
|
||
Double Excitation Contribution : 44.5757 %
|
||
|
||
||T1||/||T2|| : 1.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.301121 |
|
||
| 2 1 | 2 4 | 17 | | 0.254431 |
|
||
| 2 1 | 3 4 | 18 | | 0.630312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.170050 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.183676 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.285799 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.421112 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.169919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.148895
|
||
|
||
Printed all double excitations greater than 0.133530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.1348179423 3.6685828272
|
||
2 0.2455577583 6.6819665062
|
||
3 0.3377058278 9.1894430310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.216256987707709
|
||
@@ 2 2 -105.105517171763822
|
||
@@ 2 3 -105.013369102211328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0345 % / 4.2384 %
|
||
|
||
||T1||/||T2|| : 4.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.912852 |
|
||
| 2 1 | 2 4 | 17 | | -0.346668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.140889 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.102640 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.068719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.195680
|
||
|
||
|
||
Printed all double excitations greater than 0.041342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0309 % / 4.0903 %
|
||
|
||
||T1||/||T2|| : 4.8234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.276232 |
|
||
| 2 1 | 2 4 | 17 | | 0.923725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.112529 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.072229 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.053571 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.083078 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.072391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
|
||
Printed all double excitations greater than 0.040601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4917 % / 43.1512 %
|
||
|
||
||T1||/||T2|| : 1.1364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.529610 |
|
||
| 2 1 | 2 4 | 17 | | -0.304033 |
|
||
| 2 1 | 3 4 | 18 | | -0.432243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.252360 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.266778 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.298543 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.370031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.150143
|
||
|
||
|
||
Printed all double excitations greater than 0.132125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.1418642771 3.8603233492
|
||
2 0.2577223433 7.0129817020
|
||
3 0.3723354666 10.1317634355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.209210652965581
|
||
@@ 3 2 -105.093352586777613
|
||
@@ 3 3 -104.978739463483052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7271 %
|
||
|
||
Double Excitation Contribution : 20.2729 %
|
||
|
||
||T1||/||T2|| : 1.9831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.859836 |
|
||
| 3 1 | 2 4 | 17 | | -0.237062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.310273 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.227861 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.137779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.178580
|
||
|
||
Printed all double excitations greater than 0.090051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4376 %
|
||
|
||
Double Excitation Contribution : 20.5624 %
|
||
|
||
||T1||/||T2|| : 1.9655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.249328 |
|
||
| 3 1 | 2 4 | 17 | | 0.842224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.277004 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.248462 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.122549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.178256
|
||
|
||
Printed all double excitations greater than 0.090692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4243 %
|
||
|
||
Double Excitation Contribution : 44.5757 %
|
||
|
||
||T1||/||T2|| : 1.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.301121 |
|
||
| 3 1 | 2 4 | 17 | | 0.254431 |
|
||
| 3 1 | 3 4 | 18 | | 0.630312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.170050 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.183676 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.285799 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.421112 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.169919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.148895
|
||
|
||
Printed all double excitations greater than 0.133530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.1348179423 3.6685828272
|
||
2 0.2455577583 6.6819665062
|
||
3 0.3377058278 9.1894430310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.216256987707709
|
||
@@ 3 2 -105.105517171763822
|
||
@@ 3 3 -105.013369102211328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0345 % / 4.2384 %
|
||
|
||
||T1||/||T2|| : 4.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.912852 |
|
||
| 3 1 | 2 4 | 17 | | -0.346668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.140889 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.102640 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.068719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.195680
|
||
|
||
|
||
Printed all double excitations greater than 0.041342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0309 % / 4.0903 %
|
||
|
||
||T1||/||T2|| : 4.8234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.276232 |
|
||
| 3 1 | 2 4 | 17 | | 0.923725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.112529 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.072229 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.053571 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.083078 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.072391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
|
||
Printed all double excitations greater than 0.040601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4917 % / 43.1512 %
|
||
|
||
||T1||/||T2|| : 1.1364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.529610 |
|
||
| 3 1 | 2 4 | 17 | | -0.304033 |
|
||
| 3 1 | 3 4 | 18 | | -0.432243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.252360 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.266778 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.298543 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.370031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.150143
|
||
|
||
|
||
Printed all double excitations greater than 0.132125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
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 0.3561817071 9.6921972800
|
||
2 0.5142010016 13.9921210150
|
||
3 0.6267528139 17.0548116246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.994893222959092
|
||
@@ 4 2 -104.836873928466972
|
||
@@ 4 3 -104.724322116108866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9547 %
|
||
|
||
Double Excitation Contribution : 17.0453 %
|
||
|
||
||T1||/||T2|| : 2.2061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.910443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.281177 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.217270 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.122166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.182159
|
||
|
||
Printed all double excitations greater than 0.082572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5989 %
|
||
|
||
Double Excitation Contribution : 96.4011 %
|
||
|
||
||T1||/||T2|| : 0.1932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.188542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.414949 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.421221 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.421225 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.364624 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.352768 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.374401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.037942
|
||
|
||
Printed all double excitations greater than 0.196368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2701 %
|
||
|
||
Double Excitation Contribution : 90.7299 %
|
||
|
||
||T1||/||T2|| : 0.3196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.302059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.560369 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.234297 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.234254 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.310082 |
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.226650 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.251696 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.437146 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | -0.194690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.060894
|
||
|
||
Printed all double excitations greater than 0.190504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
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 0.3566207926 9.7041454048
|
||
2 0.5300553082 14.4235386452
|
||
3 0.5741945884 15.6246295571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.994454137437259
|
||
@@ 4 2 -104.821019621794619
|
||
@@ 4 3 -104.776880341608248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0306 % / 4.1678 %
|
||
|
||
||T1||/||T2|| : 4.7769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.978426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.144959 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.108748 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.064263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
|
||
Printed all double excitations greater than 0.040980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1637 % / 99.4690 %
|
||
|
||
||T1||/||T2|| : 0.0607
|
||
|
||
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 | 14 | | 0.037380 |
|
||
| 2 3 | 2 1 | 15 | | -0.020837 |
|
||
| 3 2 | 1 1 | 9 | | -0.037380 |
|
||
| 3 2 | 2 1 | 10 | | 0.020837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.555557 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.512956 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.512956 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.371426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.012121
|
||
|
||
|
||
Printed all double excitations greater than 0.199632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.8954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7405 % / 51.3641 %
|
||
|
||
||T1||/||T2|| : 0.9588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.691741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.171511 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.426986 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.502646 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | 0.161994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.138413
|
||
|
||
|
||
Printed all double excitations greater than 0.144367
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -105.3510749300412073
|
||
Iter. 1: Coupled cluster CC3 energy : -105.3589058756337664
|
||
Iter. 2: Coupled cluster CC3 energy : -105.3579172721061354
|
||
Iter. 3: Coupled cluster CC3 energy : -105.3593492462085806
|
||
Iter. 4: Coupled cluster CC3 energy : -105.3598686587077538
|
||
Iter. 5: Coupled cluster CC3 energy : -105.3597293950194853
|
||
Iter. 6: Coupled cluster CC3 energy : -105.3597143021416258
|
||
Iter. 7: Coupled cluster CC3 energy : -105.3597141196634368
|
||
Iter. 8: Coupled cluster CC3 energy : -105.3597114398502015
|
||
Iter. 9: Coupled cluster CC3 energy : -105.3597119219288913
|
||
Iter. 10: Coupled cluster CC3 energy : -105.3597117052243846
|
||
Iter. 11: Coupled cluster CC3 energy : -105.3597118500500187
|
||
Iter. 12: Coupled cluster CC3 energy : -105.3597118450220904
|
||
|
||
CC3 energy converged to within 0.10D-07 is -105.359711845022
|
||
Final 2-norm of the CC vector function: 5.56152039D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.0731455196
|
||
|
||
Total RSTAR energy: -105.3510749300
|
||
|
||
Total CC3 energy: -105.3597118450
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.205112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1434537570 3.9035752976
|
||
2 0.1672267356 4.5504709522
|
||
3 0.1977308252 5.3805294540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.216258088041428
|
||
@@ 1 2 -105.192485109434770
|
||
@@ 1 3 -105.161981019848227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6752 %
|
||
|
||
Double Excitation Contribution : 27.3248 %
|
||
|
||
||T1||/||T2|| : 1.6309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.780955 |
|
||
| 1 1 | 2 4 | 38 | | 0.277444 |
|
||
| 1 1 | 3 4 | 39 | | -0.171027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.374313 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274469 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.170499
|
||
|
||
Printed all double excitations greater than 0.104546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2354 %
|
||
|
||
Double Excitation Contribution : 9.7646 %
|
||
|
||
||T1||/||T2|| : 3.0399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.352530 |
|
||
| 1 1 | 2 4 | 38 | | 0.746307 |
|
||
| 1 1 | 3 4 | 39 | | -0.428911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097599 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110092 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.084957 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090225 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073003 |
|
||
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.189985
|
||
|
||
Printed all double excitations greater than 0.062497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6861 %
|
||
|
||
Double Excitation Contribution : 22.3139 %
|
||
|
||
||T1||/||T2|| : 1.8659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.246045 |
|
||
| 1 1 | 3 4 | 39 | | 0.833038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.127962 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.332393 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.169547 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.176034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.176279
|
||
|
||
Printed all double excitations greater than 0.094475
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.197731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143471 3.904035
|
||
2 0.167270 4.551654
|
||
3 0.197747 5.380956
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.161965331808659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6752 %
|
||
|
||
Double Excitation Contribution : 27.3248 %
|
||
|
||
||T1||/||T2|| : 1.6309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.781033 |
|
||
| 1 1 | 2 4 | 38 | | 0.277328 |
|
||
| 1 1 | 3 4 | 39 | | -0.170874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.374322 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274474 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.170499
|
||
|
||
Printed all double excitations greater than 0.104546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2326 %
|
||
|
||
Double Excitation Contribution : 9.7674 %
|
||
|
||
||T1||/||T2|| : 3.0394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.352566 |
|
||
| 1 1 | 2 4 | 38 | | 0.746398 |
|
||
| 1 1 | 3 4 | 39 | | -0.428691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097661 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110188 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.084910 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090252 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073014 |
|
||
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.189982
|
||
|
||
Printed all double excitations greater than 0.062506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6926 %
|
||
|
||
Double Excitation Contribution : 22.3074 %
|
||
|
||
||T1||/||T2|| : 1.8662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.245671 |
|
||
| 1 1 | 3 4 | 39 | | 0.833169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.127908 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.332312 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.169545 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.176060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.176287
|
||
|
||
Printed all double excitations greater than 0.094461
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143555 3.906321
|
||
2 0.167501 4.557930
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143554 3.906307
|
||
2 0.167499 4.557893
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.192212355698004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7169 %
|
||
|
||
Double Excitation Contribution : 27.2831 %
|
||
|
||
||T1||/||T2|| : 1.6326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.781837 |
|
||
| 1 1 | 2 4 | 38 | | 0.276240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.373914 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274277 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.170548
|
||
|
||
Printed all double excitations greater than 0.104467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2162 %
|
||
|
||
Double Excitation Contribution : 9.7838 %
|
||
|
||
||T1||/||T2|| : 3.0366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.352024 |
|
||
| 1 1 | 2 4 | 38 | | 0.746854 |
|
||
| 1 1 | 3 4 | 39 | | -0.428024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097416 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110087 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.085091 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090502 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073179 |
|
||
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.189964
|
||
|
||
Printed all double excitations greater than 0.062558
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143619 3.908083
|
||
|
||
Converged root to diff. -0.000065 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.216092443997113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7569 %
|
||
|
||
Double Excitation Contribution : 27.2431 %
|
||
|
||
||T1||/||T2|| : 1.6342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.782154 |
|
||
| 1 1 | 2 4 | 38 | | 0.276127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.373527 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274025 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.170595
|
||
|
||
Printed all double excitations greater than 0.104390
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.198122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0314967481 0.8570701129
|
||
2 0.1364772468 3.7137347989
|
||
3 0.1928726751 5.2483324659
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.328215096960776
|
||
@@ 1 2 -105.223234598211221
|
||
@@ 1 3 -105.166839169916102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0574 % / 0.3149 %
|
||
|
||
||T1||/||T2|| : 16.3577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.284950 |
|
||
| 1 1 | 2 4 | 38 | | 0.683089 |
|
||
| 1 1 | 3 4 | 39 | | -0.615684 |
|
||
| 1 1 | 6 4 | 42 | | 0.224395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026574 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199627
|
||
|
||
|
||
Printed all double excitations greater than 0.012204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0496 % / 5.0452 %
|
||
|
||
||T1||/||T2|| : 4.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.865113 |
|
||
| 1 1 | 2 4 | 38 | | 0.413050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168875 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115258 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.194839
|
||
|
||
|
||
Printed all double excitations greater than 0.045143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0241 % / 8.2911 %
|
||
|
||
||T1||/||T2|| : 3.3206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.582730 |
|
||
| 1 1 | 3 4 | 39 | | 0.736790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.088675 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.246401 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.072424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
|
||
Printed all double excitations greater than 0.057672
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031500 0.857168
|
||
2 0.136482 3.713857
|
||
3 0.192875 5.248399
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.166836729271878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0574 % / 0.3150 %
|
||
|
||
||T1||/||T2|| : 16.3567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.284977 |
|
||
| 1 1 | 2 4 | 38 | | 0.683085 |
|
||
| 1 1 | 3 4 | 39 | | -0.615674 |
|
||
| 1 1 | 6 4 | 42 | | 0.224396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026579 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199627
|
||
|
||
|
||
Printed all double excitations greater than 0.012205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0496 % / 5.0452 %
|
||
|
||
||T1||/||T2|| : 4.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.865112 |
|
||
| 1 1 | 2 4 | 38 | | 0.413049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168875 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115259 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.194839
|
||
|
||
|
||
Printed all double excitations greater than 0.045143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0241 % / 8.2910 %
|
||
|
||
||T1||/||T2|| : 3.3206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.582723 |
|
||
| 1 1 | 3 4 | 39 | | 0.736798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.088673 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.246401 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.072424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
|
||
Printed all double excitations greater than 0.057672
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031553 0.858595
|
||
2 0.136589 3.716775
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031553 0.858593
|
||
2 0.136589 3.716772
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.223122975959683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0573 % / 0.3144 %
|
||
|
||
||T1||/||T2|| : 16.3718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.285174 |
|
||
| 1 1 | 2 4 | 38 | | 0.683049 |
|
||
| 1 1 | 3 4 | 39 | | -0.615620 |
|
||
| 1 1 | 6 4 | 42 | | 0.224392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026508 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199628
|
||
|
||
|
||
Printed all double excitations greater than 0.012193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0494 % / 5.0279 %
|
||
|
||
||T1||/||T2|| : 4.3238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.865284 |
|
||
| 1 1 | 2 4 | 38 | | 0.412952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168474 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115068 |
|
||
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
|
||
Printed all double excitations greater than 0.045066
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.031553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031646 0.861120
|
||
|
||
Converged root to diff. -0.000093 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.328066278230594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0571 % / 0.3133 %
|
||
|
||
||T1||/||T2|| : 16.4005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | -0.285479 |
|
||
| 1 1 | 2 4 | 38 | | 0.683031 |
|
||
| 1 1 | 3 4 | 39 | | -0.615501 |
|
||
| 1 1 | 6 4 | 42 | | 0.224352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026398 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199629
|
||
|
||
|
||
Printed all double excitations greater than 0.012172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1351357432 3.6772306301
|
||
2 0.2504439748 6.8149272201
|
||
3 0.3383521351 9.2070299456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.224576101772755
|
||
@@ 2 2 -105.109267870268724
|
||
@@ 2 3 -105.021359709954936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8259 %
|
||
|
||
Double Excitation Contribution : 27.1741 %
|
||
|
||
||T1||/||T2|| : 1.6371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.819090 |
|
||
| 2 1 | 2 4 | 17 | | -0.235828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.366265 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.274436 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.170676
|
||
|
||
Printed all double excitations greater than 0.104257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6197 %
|
||
|
||
Double Excitation Contribution : 27.3803 %
|
||
|
||
||T1||/||T2|| : 1.6286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.251615 |
|
||
| 2 1 | 2 4 | 17 | | 0.800643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106090 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327764 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292945 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126363 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.170434
|
||
|
||
Printed all double excitations greater than 0.104652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.9579 %
|
||
|
||
Double Excitation Contribution : 67.0421 %
|
||
|
||
||T1||/||T2|| : 0.7011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.467398 |
|
||
| 2 1 | 2 4 | 17 | | 0.181568 |
|
||
| 2 1 | 3 4 | 18 | | 0.277929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.271862 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.338406 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.601309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.114818
|
||
|
||
Printed all double excitations greater than 0.163758
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135229 3.679759
|
||
2 0.250542 6.817588
|
||
3 0.338851 9.220594
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135227 3.679722
|
||
2 0.250540 6.817551
|
||
3 0.338844 9.220401
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.020868322352868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8756 %
|
||
|
||
Double Excitation Contribution : 27.1244 %
|
||
|
||
||T1||/||T2|| : 1.6391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.819404 |
|
||
| 2 1 | 2 4 | 17 | | -0.235787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.365800 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.274167 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.170734
|
||
|
||
Printed all double excitations greater than 0.104162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6591 %
|
||
|
||
Double Excitation Contribution : 27.3409 %
|
||
|
||
||T1||/||T2|| : 1.6302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.251529 |
|
||
| 2 1 | 2 4 | 17 | | 0.800903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106010 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327474 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292723 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126445 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.170481
|
||
|
||
Printed all double excitations greater than 0.104577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.0604 %
|
||
|
||
Double Excitation Contribution : 66.9396 %
|
||
|
||
||T1||/||T2|| : 0.7028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.466739 |
|
||
| 2 1 | 2 4 | 17 | | 0.182516 |
|
||
| 2 1 | 3 4 | 18 | | 0.280237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.270671 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.338893 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.600382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.114996
|
||
|
||
Printed all double excitations greater than 0.163633
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135460 3.686062
|
||
2 0.250786 6.824234
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135460 3.686046
|
||
2 0.250785 6.824217
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.108926482829332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.9964 %
|
||
|
||
Double Excitation Contribution : 27.0036 %
|
||
|
||
||T1||/||T2|| : 1.6441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.820167 |
|
||
| 2 1 | 2 4 | 17 | | -0.235681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.364661 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.273497 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.170876
|
||
|
||
Printed all double excitations greater than 0.103930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7658 %
|
||
|
||
Double Excitation Contribution : 27.2342 %
|
||
|
||
||T1||/||T2|| : 1.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.251351 |
|
||
| 2 1 | 2 4 | 17 | | 0.801578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.105704 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.326744 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292076 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126613 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.112475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.170606
|
||
|
||
Printed all double excitations greater than 0.104373
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135750 3.693950
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135750 3.693932
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.223962343575920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.1469 %
|
||
|
||
Double Excitation Contribution : 26.8531 %
|
||
|
||
||T1||/||T2|| : 1.6504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.821105 |
|
||
| 2 1 | 2 4 | 17 | | -0.235590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.363265 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.272627 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.171052
|
||
|
||
Printed all double excitations greater than 0.103640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1304980689 3.5510330925
|
||
2 0.2408995228 6.5552094703
|
||
3 0.2939351981 7.9983836089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.229213776085359
|
||
@@ 2 2 -105.118812322242647
|
||
@@ 2 3 -105.065776646902776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0330 % / 6.4711 %
|
||
|
||
||T1||/||T2|| : 3.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.903574 |
|
||
| 2 1 | 2 4 | 17 | | -0.338750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.178633 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132673 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193387
|
||
|
||
|
||
Printed all double excitations greater than 0.051006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0321 % / 5.9559 %
|
||
|
||
||T1||/||T2|| : 3.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.225715 |
|
||
| 2 1 | 2 4 | 17 | | 0.928644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135337 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088183 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057387 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.105839 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.097917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.193920
|
||
|
||
|
||
Printed all double excitations greater than 0.048941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5342 % / 43.0364 %
|
||
|
||
||T1||/||T2|| : 1.1380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.659341 |
|
||
| 2 1 | 2 4 | 17 | | -0.295509 |
|
||
| 2 1 | 3 4 | 18 | | -0.198733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263718 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278216 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.133001 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.281144 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.381491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.150239
|
||
|
||
|
||
Printed all double excitations greater than 0.132016
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130596 3.553711
|
||
2 0.240997 6.557870
|
||
3 0.294550 8.015115
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130595 3.553684
|
||
2 0.240997 6.557853
|
||
3 0.294542 8.014906
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.065169471251892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0329 % / 6.4495 %
|
||
|
||
||T1||/||T2|| : 3.7982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.903699 |
|
||
| 2 1 | 2 4 | 17 | | -0.338735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.178260 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132435 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193409
|
||
|
||
|
||
Printed all double excitations greater than 0.050921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0319 % / 5.9412 %
|
||
|
||
||T1||/||T2|| : 3.9676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.226571 |
|
||
| 2 1 | 2 4 | 17 | | 0.928479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135352 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088371 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057438 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.105391 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.097420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.193935
|
||
|
||
|
||
Printed all double excitations greater than 0.048880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5347 % / 43.0650 %
|
||
|
||
||T1||/||T2|| : 1.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.658163 |
|
||
| 2 1 | 2 4 | 17 | | -0.296637 |
|
||
| 2 1 | 3 4 | 18 | | -0.200179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263695 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278221 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.132685 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.281586 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.381429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.150200
|
||
|
||
|
||
Printed all double excitations greater than 0.132060
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130708 3.556744
|
||
2 0.241147 6.561949
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.241147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130708 3.556741
|
||
2 0.241147 6.561945
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.118564795851881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0328 % / 6.4257 %
|
||
|
||
||T1||/||T2|| : 3.8057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.903834 |
|
||
| 2 1 | 2 4 | 17 | | -0.338715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.177796 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132172 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193434
|
||
|
||
|
||
Printed all double excitations greater than 0.050827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0318 % / 5.9140 %
|
||
|
||
||T1||/||T2|| : 3.9772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.227413 |
|
||
| 2 1 | 2 4 | 17 | | 0.928390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135195 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088278 |
|
||
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057404 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.104930 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.096893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.193963
|
||
|
||
|
||
Printed all double excitations greater than 0.048768
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130942 3.563112
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130942 3.563108
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.228770016455499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0327 % / 6.3756 %
|
||
|
||
||T1||/||T2|| : 3.8216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.904152 |
|
||
| 2 1 | 2 4 | 17 | | -0.338591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.176906 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.131613 |
|
||
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193486
|
||
|
||
|
||
Printed all double excitations greater than 0.050629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1351357432 3.6772306301
|
||
2 0.2504439748 6.8149272201
|
||
3 0.3383521351 9.2070299456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.224576101772755
|
||
@@ 3 2 -105.109267870268724
|
||
@@ 3 3 -105.021359709954936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8259 %
|
||
|
||
Double Excitation Contribution : 27.1741 %
|
||
|
||
||T1||/||T2|| : 1.6371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.819090 |
|
||
| 3 1 | 2 4 | 17 | | -0.235828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.366265 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.274436 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.170676
|
||
|
||
Printed all double excitations greater than 0.104257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6197 %
|
||
|
||
Double Excitation Contribution : 27.3803 %
|
||
|
||
||T1||/||T2|| : 1.6286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.251615 |
|
||
| 3 1 | 2 4 | 17 | | 0.800643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106090 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327764 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292945 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126363 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.170434
|
||
|
||
Printed all double excitations greater than 0.104652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.9579 %
|
||
|
||
Double Excitation Contribution : 67.0421 %
|
||
|
||
||T1||/||T2|| : 0.7011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.467398 |
|
||
| 3 1 | 2 4 | 17 | | 0.181568 |
|
||
| 3 1 | 3 4 | 18 | | 0.277929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.271862 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.338406 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.601309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.114818
|
||
|
||
Printed all double excitations greater than 0.163758
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135229 3.679759
|
||
2 0.250542 6.817588
|
||
3 0.338851 9.220594
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135227 3.679722
|
||
2 0.250540 6.817551
|
||
3 0.338844 9.220401
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.020868322352868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8756 %
|
||
|
||
Double Excitation Contribution : 27.1244 %
|
||
|
||
||T1||/||T2|| : 1.6391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.819404 |
|
||
| 3 1 | 2 4 | 17 | | -0.235787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.365800 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.274167 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.170734
|
||
|
||
Printed all double excitations greater than 0.104162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6591 %
|
||
|
||
Double Excitation Contribution : 27.3409 %
|
||
|
||
||T1||/||T2|| : 1.6302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.251529 |
|
||
| 3 1 | 2 4 | 17 | | 0.800903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106010 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327474 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292723 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126445 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.170481
|
||
|
||
Printed all double excitations greater than 0.104577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.0604 %
|
||
|
||
Double Excitation Contribution : 66.9396 %
|
||
|
||
||T1||/||T2|| : 0.7028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.466739 |
|
||
| 3 1 | 2 4 | 17 | | 0.182516 |
|
||
| 3 1 | 3 4 | 18 | | 0.280237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.270671 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.338893 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.600382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.114996
|
||
|
||
Printed all double excitations greater than 0.163633
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135460 3.686062
|
||
2 0.250786 6.824234
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135460 3.686046
|
||
2 0.250785 6.824217
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.108926482829332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.9964 %
|
||
|
||
Double Excitation Contribution : 27.0036 %
|
||
|
||
||T1||/||T2|| : 1.6441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.820167 |
|
||
| 3 1 | 2 4 | 17 | | -0.235681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.364661 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.273497 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.170876
|
||
|
||
Printed all double excitations greater than 0.103930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7658 %
|
||
|
||
Double Excitation Contribution : 27.2342 %
|
||
|
||
||T1||/||T2|| : 1.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.251351 |
|
||
| 3 1 | 2 4 | 17 | | 0.801578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.105704 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.326744 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292076 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126613 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.112475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.170606
|
||
|
||
Printed all double excitations greater than 0.104373
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135750 3.693950
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135750 3.693932
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.223962343575920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.1469 %
|
||
|
||
Double Excitation Contribution : 26.8531 %
|
||
|
||
||T1||/||T2|| : 1.6504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.821105 |
|
||
| 3 1 | 2 4 | 17 | | -0.235590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.363265 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.272627 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.171052
|
||
|
||
Printed all double excitations greater than 0.103640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1304980689 3.5510330925
|
||
2 0.2408995228 6.5552094703
|
||
3 0.2939351981 7.9983836089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.229213776085359
|
||
@@ 3 2 -105.118812322242647
|
||
@@ 3 3 -105.065776646902776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0330 % / 6.4711 %
|
||
|
||
||T1||/||T2|| : 3.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.903574 |
|
||
| 3 1 | 2 4 | 17 | | -0.338750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.178633 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132673 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193387
|
||
|
||
|
||
Printed all double excitations greater than 0.051006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0321 % / 5.9559 %
|
||
|
||
||T1||/||T2|| : 3.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.225715 |
|
||
| 3 1 | 2 4 | 17 | | 0.928644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135337 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088183 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057387 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.105839 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.097917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.193920
|
||
|
||
|
||
Printed all double excitations greater than 0.048941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5342 % / 43.0364 %
|
||
|
||
||T1||/||T2|| : 1.1380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.659341 |
|
||
| 3 1 | 2 4 | 17 | | -0.295509 |
|
||
| 3 1 | 3 4 | 18 | | -0.198733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263718 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278216 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.133001 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.281144 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.381491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.150239
|
||
|
||
|
||
Printed all double excitations greater than 0.132016
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130596 3.553711
|
||
2 0.240997 6.557870
|
||
3 0.294550 8.015115
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130595 3.553684
|
||
2 0.240997 6.557853
|
||
3 0.294542 8.014906
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.065169471251878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0329 % / 6.4495 %
|
||
|
||
||T1||/||T2|| : 3.7982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.903699 |
|
||
| 3 1 | 2 4 | 17 | | -0.338735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.178260 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132435 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193409
|
||
|
||
|
||
Printed all double excitations greater than 0.050921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0319 % / 5.9412 %
|
||
|
||
||T1||/||T2|| : 3.9676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.226571 |
|
||
| 3 1 | 2 4 | 17 | | 0.928479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135352 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088371 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057438 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.105391 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.097420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.193935
|
||
|
||
|
||
Printed all double excitations greater than 0.048880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5347 % / 43.0650 %
|
||
|
||
||T1||/||T2|| : 1.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.658163 |
|
||
| 3 1 | 2 4 | 17 | | -0.296637 |
|
||
| 3 1 | 3 4 | 18 | | -0.200179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263695 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278221 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.132685 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.281586 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.381429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.150200
|
||
|
||
|
||
Printed all double excitations greater than 0.132060
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130708 3.556744
|
||
2 0.241147 6.561949
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.241147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130708 3.556741
|
||
2 0.241147 6.561945
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.118564795851896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0328 % / 6.4257 %
|
||
|
||
||T1||/||T2|| : 3.8057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.903834 |
|
||
| 3 1 | 2 4 | 17 | | -0.338715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.177796 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132172 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193434
|
||
|
||
|
||
Printed all double excitations greater than 0.050827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0318 % / 5.9140 %
|
||
|
||
||T1||/||T2|| : 3.9772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.227413 |
|
||
| 3 1 | 2 4 | 17 | | 0.928390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135195 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088278 |
|
||
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057404 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.104930 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.096893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.193963
|
||
|
||
|
||
Printed all double excitations greater than 0.048768
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130942 3.563112
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130942 3.563108
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.228770016455499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0327 % / 6.3756 %
|
||
|
||
||T1||/||T2|| : 3.8216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.904152 |
|
||
| 3 1 | 2 4 | 17 | | -0.338591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.176906 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.131613 |
|
||
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.193486
|
||
|
||
|
||
Printed all double excitations greater than 0.050629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.626753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3492608118 9.5038701388
|
||
2 0.4246563956 11.5554883381
|
||
3 0.5400247030 14.6948196749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.010451033241964
|
||
@@ 4 2 -104.935055449415842
|
||
@@ 4 3 -104.819687142070137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4754 %
|
||
|
||
Double Excitation Contribution : 22.5246 %
|
||
|
||
||T1||/||T2|| : 1.8546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.879850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322451 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.244303 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.125601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.176040
|
||
|
||
Printed all double excitations greater than 0.094920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4852 %
|
||
|
||
Double Excitation Contribution : 98.5148 %
|
||
|
||
||T1||/||T2|| : 0.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.120952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.538901 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457959 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457959 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.309851 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.283989 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.281343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.024374
|
||
|
||
Printed all double excitations greater than 0.198509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3098 %
|
||
|
||
Double Excitation Contribution : 92.6902 %
|
||
|
||
||T1||/||T2|| : 0.2808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.270038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.591876 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.527721 |
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.230175 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.408075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.054073
|
||
|
||
Printed all double excitations greater than 0.192551
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349569 9.512257
|
||
2 0.427829 11.641818
|
||
3 0.543127 14.779246
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349559 9.511990
|
||
2 0.427720 11.638862
|
||
3 0.543022 14.776382
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349560 9.511999
|
||
2 0.427724 11.638963
|
||
3 0.543026 14.776480
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -104.816686194348009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.5644 %
|
||
|
||
Double Excitation Contribution : 22.4356 %
|
||
|
||
||T1||/||T2|| : 1.8594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.880357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322657 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.245012 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.125896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.176141
|
||
|
||
Printed all double excitations greater than 0.094732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6079 %
|
||
|
||
Double Excitation Contribution : 98.3921 %
|
||
|
||
||T1||/||T2|| : 0.1278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.125919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.533325 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457665 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457665 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.313615 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.285510 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.284276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.025361
|
||
|
||
Printed all double excitations greater than 0.198386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4297 %
|
||
|
||
Double Excitation Contribution : 92.5703 %
|
||
|
||
||T1||/||T2|| : 0.2833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.272233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.591413 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.522200 |
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.230410 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.409544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.054515
|
||
|
||
Printed all double excitations greater than 0.192427
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349936 9.522252
|
||
2 0.431570 11.743613
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349925 9.521943
|
||
2 0.431448 11.740303
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349925 9.521953
|
||
2 0.431452 11.740407
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -104.928259804417465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6666 %
|
||
|
||
Double Excitation Contribution : 22.3334 %
|
||
|
||
||T1||/||T2|| : 1.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.880938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322805 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.245735 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.126246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.176257
|
||
|
||
Printed all double excitations greater than 0.094516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7537 %
|
||
|
||
Double Excitation Contribution : 98.2463 %
|
||
|
||
||T1||/||T2|| : 0.1336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.131566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.526707 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457118 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457118 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.318078 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.287416 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.287966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.026485
|
||
|
||
Printed all double excitations greater than 0.198239
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350174 9.528731
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350174 9.528712
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.009538122189568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7359 %
|
||
|
||
Double Excitation Contribution : 22.2641 %
|
||
|
||
||T1||/||T2|| : 1.8686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.881331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322859 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.246084 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.126404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.176336
|
||
|
||
Printed all double excitations greater than 0.094370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3518112103 9.5732700135
|
||
2 0.4300032392 11.7009833544
|
||
3 0.5273735034 14.3505630231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.007900634699368
|
||
@@ 4 2 -104.929708605783972
|
||
@@ 4 3 -104.832338341624393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0334 % / 6.4408 %
|
||
|
||
||T1||/||T2|| : 3.8008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.966720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.185328 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.140694 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.193417
|
||
|
||
|
||
Printed all double excitations greater than 0.050889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1011 % / 99.7679 %
|
||
|
||
||T1||/||T2|| : 0.0362
|
||
|
||
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 | 14 | | 0.022465 |
|
||
| 2 3 | 2 1 | 15 | | -0.012174 |
|
||
| 3 2 | 1 1 | 9 | | -0.022465 |
|
||
| 3 2 | 2 1 | 10 | | 0.012174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.628314 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.498158 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.498158 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.299737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.007239
|
||
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.5641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6286 % / 44.8073 %
|
||
|
||
||T1||/||T2|| : 1.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.738506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.147236 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.147236 |
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.188133 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.340532 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.469157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.147735
|
||
|
||
|
||
Printed all double excitations greater than 0.134812
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351933 9.576592
|
||
2 0.431906 11.752753
|
||
3 0.528158 14.371914
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.528158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351932 9.576545
|
||
2 0.431875 11.751903
|
||
3 0.528146 14.371587
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -104.831565721853934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0332 % / 6.4163 %
|
||
|
||
||T1||/||T2|| : 3.8086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.966849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.184869 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.140424 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.193443
|
||
|
||
|
||
Printed all double excitations greater than 0.050791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1328 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 99.7642 %
|
||
|
||
||T1||/||T2|| : 0.0365
|
||
|
||
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 | 14 | | 0.022607 |
|
||
| 2 3 | 2 1 | 15 | | -0.012286 |
|
||
| 3 2 | 1 1 | 9 | | -0.022607 |
|
||
| 3 2 | 2 1 | 10 | | 0.012286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.626165 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.498846 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.498846 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.301726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.007289
|
||
|
||
|
||
Printed all double excitations greater than 0.199867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6358 % / 44.2741 %
|
||
|
||
||T1||/||T2|| : 1.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.742063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.186788 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.344929 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.470051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.148445
|
||
|
||
|
||
Printed all double excitations greater than 0.134030
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352167 9.582965
|
||
2 0.435537 11.851574
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352164 9.582876
|
||
2 0.435404 11.847935
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352164 9.582879
|
||
2 0.435408 11.848068
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -104.924303351397455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0327 % / 6.3708 %
|
||
|
||
||T1||/||T2|| : 3.8232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.967087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.183997 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.139920 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.193491
|
||
|
||
|
||
Printed all double excitations greater than 0.050610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1064 % / 99.7582 %
|
||
|
||
||T1||/||T2|| : 0.0368
|
||
|
||
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 | 14 | | 0.022809 |
|
||
| 2 3 | 2 1 | 15 | | -0.012448 |
|
||
| 3 2 | 1 1 | 9 | | -0.022809 |
|
||
| 3 2 | 2 1 | 10 | | 0.012448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.622166 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.500032 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.500032 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.305626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.007362
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352360 9.588214
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352360 9.588209
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.007351619542263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0324 % / 6.3321 %
|
||
|
||
||T1||/||T2|| : 3.8356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.967289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.183309 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.139459 |
|
||
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.193531
|
||
|
||
|
||
Printed all double excitations greater than 0.050456
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -105.0731455196
|
||
Total MP2 energy: -105.3376741481
|
||
Total CC2 energy: -105.3527041963
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1494972 | 4.06803 | 32810.847 | 88.52 |
|
||
| ^1A1 | 2 | 0.1746386 | 4.75216 | 38328.739 | 96.24 |
|
||
| ^1A1 | 3 | 0.2104488 | 5.72660 | 46188.168 | 91.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0309443 | 0.84204 | 6791.493 | 99.61 |
|
||
| ^3A1 | 2 | 0.1367606 | 3.72144 | 30015.475 | 98.07 |
|
||
| ^3A1 | 3 | 0.2047643 | 5.57192 | 44940.572 | 97.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1451011 | 3.94840 | 31846.014 | 88.68 |
|
||
| ^1B1 | 2 | 0.2679580 | 7.29151 | 58809.986 | 91.04 |
|
||
| ^1B1 | 3 | 0.3957570 | 10.76910 | 86858.623 | 90.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1359606 | 3.69968 | 29839.897 | 97.81 |
|
||
| ^3B1 | 2 | 0.2474374 | 6.73312 | 54306.240 | 97.92 |
|
||
| ^3B1 | 3 | 0.3867935 | 10.52519 | 84891.357 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1451011 | 3.94840 | 31846.014 | 88.68 |
|
||
| ^1B2 | 2 | 0.2679580 | 7.29151 | 58809.986 | 91.04 |
|
||
| ^1B2 | 3 | 0.3957570 | 10.76910 | 86858.623 | 90.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1359606 | 3.69968 | 29839.897 | 97.81 |
|
||
| ^3B2 | 2 | 0.2474374 | 6.73312 | 54306.240 | 97.92 |
|
||
| ^3B2 | 3 | 0.3867935 | 10.52519 | 84891.357 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3632047 | 9.88330 | 79714.221 | 91.37 |
|
||
| ^1A2 | 2 | 0.6001146 | 16.32995 | 131709.927 | 0.44 |
|
||
| ^1A2 | 3 | 0.6736541 | 18.33106 | 147849.976 | 86.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3622601 | 9.85760 | 79506.900 | 98.33 |
|
||
| ^3A2 | 2 | 0.5991272 | 16.30308 | 131493.222 | 0.02 |
|
||
| ^3A2 | 3 | 0.6722887 | 18.29391 | 147550.314 | 94.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -105.2032069748
|
||
2 ^1A1 -105.1780656095
|
||
3 ^1A1 -105.1422554144
|
||
1 ^3A1 -105.3217598757
|
||
2 ^3A1 -105.2159436262
|
||
3 ^3A1 -105.1479398817
|
||
1 ^1B1 -105.2076030807
|
||
2 ^1B1 -105.0847461792
|
||
3 ^1B1 -104.9569471851
|
||
1 ^3B1 -105.2167436206
|
||
2 ^3B1 -105.1052667589
|
||
3 ^3B1 -104.9659107090
|
||
1 ^1B2 -105.2076030807
|
||
2 ^1B2 -105.0847461792
|
||
3 ^1B2 -104.9569471851
|
||
1 ^3B2 -105.2167436206
|
||
2 ^3B2 -105.1052667589
|
||
3 ^3B2 -104.9659107090
|
||
1 ^1A2 -104.9894994754
|
||
2 ^1A2 -104.7525896094
|
||
3 ^1A2 -104.6790501333
|
||
1 ^3A2 -104.9904441031
|
||
2 ^3A2 -104.7535769889
|
||
3 ^3A2 -104.6804154947
|
||
|
||
|
||
Total SCF energy: -105.0731455196
|
||
Total RSTAR energy: -105.3527041963
|
||
Total CCSD energy: -105.3510749300
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1495783 | 4.07023 | 32828.633 | 79.64 |
|
||
| ^1A1 | 2 | 0.1795855 | 4.88677 | 39414.465 | 90.37 |
|
||
| ^1A1 | 3 | 0.2051120 | 5.58138 | 45016.874 | 84.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0284509 | 0.77419 | 6244.253 | 99.68 |
|
||
| ^3A1 | 2 | 0.1393165 | 3.79099 | 30576.431 | 96.62 |
|
||
| ^3A1 | 3 | 0.1981218 | 5.39117 | 43482.719 | 94.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1418643 | 3.86032 | 31135.610 | 79.73 |
|
||
| ^1B1 | 2 | 0.2577223 | 7.01298 | 56563.516 | 79.44 |
|
||
| ^1B1 | 3 | 0.3723355 | 10.13176 | 81718.189 | 55.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1348179 | 3.66858 | 29589.118 | 95.73 |
|
||
| ^3B1 | 2 | 0.2455578 | 6.68197 | 53893.698 | 95.88 |
|
||
| ^3B1 | 3 | 0.3377058 | 9.18944 | 74117.861 | 56.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1418643 | 3.86032 | 31135.610 | 79.73 |
|
||
| ^1B2 | 2 | 0.2577223 | 7.01298 | 56563.516 | 79.44 |
|
||
| ^1B2 | 3 | 0.3723355 | 10.13176 | 81718.189 | 55.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1348179 | 3.66858 | 29589.118 | 95.73 |
|
||
| ^3B2 | 2 | 0.2455578 | 6.68197 | 53893.698 | 95.88 |
|
||
| ^3B2 | 3 | 0.3377058 | 9.18944 | 74117.861 | 56.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3561817 | 9.69220 | 78172.848 | 82.95 |
|
||
| ^1A2 | 2 | 0.5142010 | 13.99212 | 112854.074 | 3.60 |
|
||
| ^1A2 | 3 | 0.6267528 | 17.05481 | 137556.342 | 9.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3566208 | 9.70415 | 78269.216 | 95.80 |
|
||
| ^3A2 | 2 | 0.5300553 | 14.42354 | 116333.692 | 0.37 |
|
||
| ^3A2 | 3 | 0.5741946 | 15.62463 | 126021.144 | 47.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -105.2014966697
|
||
2 ^1A1 -105.1714894115
|
||
3 ^1A1 -105.1459629559
|
||
1 ^3A1 -105.3226240178
|
||
2 ^3A1 -105.2117584601
|
||
3 ^3A1 -105.1529530846
|
||
1 ^1B1 -105.2092106530
|
||
2 ^1B1 -105.0933525868
|
||
3 ^1B1 -104.9787394635
|
||
1 ^3B1 -105.2162569877
|
||
2 ^3B1 -105.1055171718
|
||
3 ^3B1 -105.0133691022
|
||
1 ^1B2 -105.2092106530
|
||
2 ^1B2 -105.0933525868
|
||
3 ^1B2 -104.9787394635
|
||
1 ^3B2 -105.2162569877
|
||
2 ^3B2 -105.1055171718
|
||
3 ^3B2 -105.0133691022
|
||
1 ^1A2 -104.9948932230
|
||
2 ^1A2 -104.8368739285
|
||
3 ^1A2 -104.7243221161
|
||
1 ^3A2 -104.9944541374
|
||
2 ^3A2 -104.8210196218
|
||
3 ^3A2 -104.7768803416
|
||
|
||
|
||
Total SCF energy: -105.0731455196
|
||
Total RSTAR energy: -105.3510749300
|
||
Total CC3 energy: -105.3597118450
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1436194 | 3.90808 | 31520.815 | 72.76 |
|
||
| ^1A1 | 2 | 0.1674995 | 4.55789 | 36761.888 | 90.22 |
|
||
| ^1A1 | 3 | 0.1977465 | 5.38096 | 43400.343 | 77.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0316456 | 0.86112 | 6945.399 | 99.63 |
|
||
| ^3A1 | 2 | 0.1365889 | 3.71677 | 29977.791 | 94.92 |
|
||
| ^3A1 | 3 | 0.1928751 | 5.24840 | 42331.195 | 91.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1357495 | 3.69393 | 29793.572 | 73.15 |
|
||
| ^1B1 | 2 | 0.2507854 | 6.82422 | 55041.024 | 72.77 |
|
||
| ^1B1 | 3 | 0.3388435 | 9.22040 | 74367.557 | 33.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1309418 | 3.56311 | 28738.409 | 93.59 |
|
||
| ^3B1 | 2 | 0.2411470 | 6.56195 | 52925.659 | 94.05 |
|
||
| ^3B1 | 3 | 0.2945424 | 8.01491 | 64644.578 | 56.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1357495 | 3.69393 | 29793.572 | 73.15 |
|
||
| ^1B2 | 2 | 0.2507854 | 6.82422 | 55041.024 | 72.77 |
|
||
| ^1B2 | 3 | 0.3388435 | 9.22040 | 74367.557 | 33.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1309418 | 3.56311 | 28738.409 | 93.59 |
|
||
| ^3B2 | 2 | 0.2411470 | 6.56195 | 52925.659 | 94.05 |
|
||
| ^3B2 | 3 | 0.2945424 | 8.01491 | 64644.578 | 56.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3501737 | 9.52871 | 76854.248 | 77.74 |
|
||
| ^1A2 | 2 | 0.4314520 | 11.74041 | 94692.777 | 1.75 |
|
||
| ^1A2 | 3 | 0.5430257 | 14.77648 | 119180.353 | 7.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3523602 | 9.58821 | 77334.130 | 93.64 |
|
||
| ^3A2 | 2 | 0.4354085 | 11.84807 | 95561.118 | 0.14 |
|
||
| ^3A2 | 3 | 0.5281461 | 14.37159 | 115914.675 | 55.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -105.2160924440
|
||
2 ^1A1 -105.1922123557
|
||
3 ^1A1 -105.1619653318
|
||
1 ^3A1 -105.3280662782
|
||
2 ^3A1 -105.2231229760
|
||
3 ^3A1 -105.1668367293
|
||
1 ^1B1 -105.2239623436
|
||
2 ^1B1 -105.1089264828
|
||
3 ^1B1 -105.0208683224
|
||
1 ^3B1 -105.2287700165
|
||
2 ^3B1 -105.1185647959
|
||
3 ^3B1 -105.0651694713
|
||
1 ^1B2 -105.2239623436
|
||
2 ^1B2 -105.1089264828
|
||
3 ^1B2 -105.0208683224
|
||
1 ^3B2 -105.2287700165
|
||
2 ^3B2 -105.1185647959
|
||
3 ^3B2 -105.0651694713
|
||
1 ^1A2 -105.0095381222
|
||
2 ^1A2 -104.9282598044
|
||
3 ^1A2 -104.8166861943
|
||
1 ^3A2 -105.0073516195
|
||
2 ^3A2 -104.9243033514
|
||
3 ^3A2 -104.8315657219
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1161.580 163.281
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:38:45 2019
|
||
Host name : nazare062.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 minutes 22 seconds
|
||
Total wall time used in DALTON: 2 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:38:45 2019
|
||
Host name : nazare062.cluster
|