8077 lines
322 KiB
Plaintext
8077 lines
322 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 14:36:51 2019
|
||
Host name : nazare064.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=6.0 Atoms=1
|
||
C 0.0000000 0.0000000000 0.000
|
||
Charge=8.0 Atoms=1
|
||
O 0.00000000 0.0000000000 1.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 6.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 6 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 8.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 8 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
8 : 0.00000000 0.00000000 0.72870377 Isotope 1
|
||
6 : 0.00000000 0.00000000 -0.97129623 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
|
||
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9712962336
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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: O C 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.548609 0.000000 1.000000 0.000000
|
||
IC 5.548609 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 91082.11 MHz ( 3.038172 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.235294117647 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C pz 6
|
||
5 C pz 9
|
||
6 C dxx 10
|
||
7 C dyy 13
|
||
8 C dzz 15
|
||
9 O s 16
|
||
10 O s 17
|
||
11 O s 18
|
||
12 O pz 21
|
||
13 O pz 24
|
||
14 O dxx 25
|
||
15 O dyy 28
|
||
16 O dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 C px 4
|
||
18 C px 7
|
||
19 C dxz 12
|
||
20 O px 19
|
||
21 O px 22
|
||
22 O dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 C py 5
|
||
24 C py 8
|
||
25 C dyz 14
|
||
26 O py 20
|
||
27 O py 23
|
||
28 O dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 C dxy 11
|
||
30 O dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00185273 0.00470917 0.01570809
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.692551 -11.371830 -1.669350 -0.785634 -0.405663
|
||
-0.079872
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.769999 -0.253101
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.769999 -0.253101
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:51 2019
|
||
Host name : nazare064.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -112.058753388 3.03D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.997511
|
||
@ MULPOP C -0.03; O 0.03;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.521565304 7.71D-01 -4.63D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.973573
|
||
@ MULPOP C -0.04; O 0.04;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.545290894 1.89D-01 -2.37D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.983279
|
||
@ MULPOP C -0.17; O 0.17;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.547560995 7.76D-02 -2.27D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.982042
|
||
@ MULPOP C -0.13; O 0.13;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.547863405 1.06D-02 -3.02D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.982603
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.547872125 1.03D-03 -8.72D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.982544
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.547872228 1.26D-04 -1.04D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.982551
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.547872230 1.35D-05 -1.19D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.982551
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.547872230 1.67D-06 -1.08D-11 5 1 1 0
|
||
Virial theorem: -V/T = 1.982551
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.547872230 3.08D-07 -1.42D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -112.547872229671 3.08D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.65797729 -11.28256451 -1.68222530 -0.82012426 -0.51199052
|
||
0.39077066 0.66361658 0.99790202 1.34530698 1.45696124
|
||
1.91646636 2.76293642 3.00601249 3.04860471 4.24459524
|
||
6.28426307
|
||
|
||
2 B1 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102
|
||
3.67982977
|
||
|
||
3 B2 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102
|
||
3.67982977
|
||
|
||
4 A2 1.34530698 3.00601249
|
||
|
||
E(LUMO) : 0.25538962 au (symmetry 2)
|
||
- E(HOMO) : -0.51199052 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.76738014 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.032 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.547872229671
|
||
@ Nuclear repulsion: 28.235294117647
|
||
@ Electronic energy: -140.783166347318
|
||
|
||
@ Final gradient norm: 0.000000307779
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:51 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s -0.0007 1.0009 -0.0535 -0.0198 -0.0062 -0.0083 -0.3319
|
||
2 C :s -0.0027 0.0121 0.4775 0.3859 0.6106 -0.0599 -1.5566
|
||
3 C :s 0.0023 -0.0006 -0.2031 -0.2079 0.2799 2.0498 2.7876
|
||
4 C :pz -0.0020 0.0086 0.3990 0.2656 -0.6514 0.1268 0.9189
|
||
5 C :pz 0.0014 -0.0028 -0.1705 -0.1514 0.1284 1.7219 -0.9192
|
||
6 C :dxx 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564
|
||
7 C :dyy 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564
|
||
8 C :dzz -0.0004 0.0004 0.0332 0.0139 -0.0222 0.0037 -0.1741
|
||
9 O :s 1.0013 -0.0024 -0.0245 -0.0045 0.0045 0.0737 0.0583
|
||
10 O :s 0.0087 0.0034 0.8006 -0.4454 -0.1498 -0.1456 0.1441
|
||
11 O :s -0.0041 -0.0083 -0.2542 -0.1907 0.0183 -2.2172 -0.5653
|
||
12 O :pz -0.0043 -0.0045 -0.3401 -0.8439 0.2133 -0.0411 -0.2334
|
||
13 O :pz 0.0024 0.0046 0.1621 0.1305 -0.0499 0.3669 0.5550
|
||
14 O :dxx -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122
|
||
15 O :dyy -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122
|
||
16 O :dzz -0.0001 0.0012 0.0258 0.0206 -0.0133 -0.0020 -0.0253
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.7122 -0.0000 0.2699 -0.4845 0.1365 -0.0000 0.0490
|
||
2 C :s 2.6805 -0.0000 1.1771 -1.9590 -1.6073 -0.0000 -0.1420
|
||
3 C :s -1.3741 0.0000 -1.6671 -1.0336 0.0270 0.0000 0.4381
|
||
4 C :pz 0.3812 -0.0000 0.7178 -0.7484 0.6433 0.0000 -1.4781
|
||
5 C :pz -0.0181 -0.0000 -1.1497 -0.9467 0.1397 -0.0000 0.5703
|
||
6 C :dxx 0.0190 -0.4823 0.3244 0.0507 0.8251 0.1893 0.2280
|
||
7 C :dyy 0.0190 0.4823 0.3244 0.0507 0.8251 -0.1893 0.2280
|
||
8 C :dzz 0.1585 0.0000 -0.4947 -0.0361 0.9332 0.0000 -0.8655
|
||
9 O :s -0.0316 -0.0000 -0.0023 -0.7344 0.0357 -0.0000 0.9408
|
||
10 O :s -0.2652 -0.0000 -0.4212 -2.7676 0.2263 -0.0000 3.5287
|
||
11 O :s -0.9474 0.0000 1.2423 6.4074 -1.9397 0.0000 -2.8078
|
||
12 O :pz -0.7124 0.0000 0.3199 -0.6462 -0.1129 0.0000 -1.3126
|
||
13 O :pz 2.1038 -0.0000 0.2181 -0.6197 0.9851 -0.0000 1.2322
|
||
14 O :dxx -0.0301 -0.0561 -0.0466 -0.0706 0.0039 -0.5151 0.1875
|
||
15 O :dyy -0.0301 0.0561 -0.0466 -0.0706 0.0039 0.5151 0.1875
|
||
16 O :dzz -0.0001 -0.0000 0.0436 -0.2698 0.0722 -0.0000 -0.1874
|
||
|
||
Orbital 15
|
||
1 C :s 1.3915
|
||
2 C :s 4.9436
|
||
3 C :s -1.7316
|
||
4 C :pz 2.6537
|
||
5 C :pz -0.7923
|
||
6 C :dxx -0.1839
|
||
7 C :dyy -0.1839
|
||
8 C :dzz 0.2608
|
||
9 O :s -0.1000
|
||
10 O :s -0.5389
|
||
11 O :s -2.7753
|
||
12 O :pz 1.2993
|
||
13 O :pz 0.8372
|
||
14 O :dxx 0.3772
|
||
15 O :dyy 0.3772
|
||
16 O :dzz -0.7223
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :px 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528
|
||
2 C :px -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164
|
||
3 C :dxz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601
|
||
4 O :px 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444
|
||
5 O :px -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674
|
||
6 O :dxz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :py 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528
|
||
2 C :py -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164
|
||
3 C :dyz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601
|
||
4 O :py 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444
|
||
5 O :py -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674
|
||
6 O :dyz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 C :dxy -0.9647 -0.3787
|
||
2 O :dxy -0.1121 1.0303
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:51 2019
|
||
Host name : nazare064.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 : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -112.8087670331994303
|
||
Iter. 1: Coupled cluster CC2 energy : -112.8086841711284052
|
||
Iter. 2: Coupled cluster CC2 energy : -112.8106586838886329
|
||
Iter. 3: Coupled cluster CC2 energy : -112.8109847063728211
|
||
Iter. 4: Coupled cluster CC2 energy : -112.8109532706098861
|
||
Iter. 5: Coupled cluster CC2 energy : -112.8109519947551576
|
||
Iter. 6: Coupled cluster CC2 energy : -112.8109527247534203
|
||
Iter. 7: Coupled cluster CC2 energy : -112.8109526612163620
|
||
Iter. 8: Coupled cluster CC2 energy : -112.8109526473709252
|
||
Iter. 9: Coupled cluster CC2 energy : -112.8109526494421431
|
||
|
||
CC2 energy converged to within 0.10D-07 is -112.810952649442
|
||
Final 2-norm of the CC vector function: 1.76804575D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
|
||
Total MP2 energy: -112.8087670332
|
||
|
||
Total CC2 energy: -112.8109526494
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3902
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5830886596 15.8666495451
|
||
2 0.6027249953 16.4009814187
|
||
3 0.7380281124 20.0827665235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.227863989832684
|
||
@@ 1 2 -112.208227654192058
|
||
@@ 1 3 -112.072924537069810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9755 %
|
||
|
||
Double Excitation Contribution : 3.0245 %
|
||
|
||
||T1||/||T2|| : 5.6624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.972353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.092090 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.052300 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.054851 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.052300 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.054851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196952
|
||
|
||
Printed all double excitations greater than 0.034782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8731 %
|
||
|
||
Double Excitation Contribution : 2.1269 %
|
||
|
||
||T1||/||T2|| : 6.7836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.684739 |
|
||
| 3 3 | 1 1 | 61 | | 0.684739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.046006 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.046006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.197862
|
||
|
||
Printed all double excitations greater than 0.029168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9017 %
|
||
|
||
Double Excitation Contribution : 3.0983 %
|
||
|
||
||T1||/||T2|| : 5.5925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | -0.355924 |
|
||
| 1 1 | 2 5 | 46 | | -0.256829 |
|
||
| 2 2 | 1 1 | 56 | | 0.607051 |
|
||
| 3 3 | 1 1 | 61 | | 0.607051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.048423 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.078780 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.048423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196877
|
||
|
||
Printed all double excitations greater than 0.035204
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5232929357 14.2395251283
|
||
2 0.5543244584 15.0839358144
|
||
3 0.5607481609 15.2587336506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.287659713718625
|
||
@@ 1 2 -112.256628191044072
|
||
@@ 1 3 -112.250204488567562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2484 % / 0.3203 %
|
||
|
||
||T1||/||T2|| : 13.2226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.665092 |
|
||
| 3 3 | 1 1 | 61 | | 0.665092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.029093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.015082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.6141 %
|
||
|
||
||T1||/||T2|| : 10.9775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.972148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032964 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.025095 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.018947 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.026747 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.025095 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.018947 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.026747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 0.4848 %
|
||
|
||
||T1||/||T2|| : 12.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.682438 |
|
||
| 3 3 | 1 1 | 61 | | -0.682438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.035315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.016033
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4242278583 11.5438272451
|
||
2 0.6373514903 17.3432162805
|
||
3 0.7735430090 21.0491760195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.386724791129097
|
||
@@ 2 2 -112.173601159101182
|
||
@@ 2 3 -112.037409640490893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1127 %
|
||
|
||
Double Excitation Contribution : 2.8873 %
|
||
|
||
||T1||/||T2|| : 5.7995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.963076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.035738 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053937 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.041066 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.063975 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.034015 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.047263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.197092
|
||
|
||
Printed all double excitations greater than 0.033984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4472 %
|
||
|
||
Double Excitation Contribution : 4.5528 %
|
||
|
||
||T1||/||T2|| : 4.5787
|
||
|
||
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 | | 0.950025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107339 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.195394
|
||
|
||
Printed all double excitations greater than 0.042674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9186 %
|
||
|
||
Double Excitation Contribution : 2.0814 %
|
||
|
||
||T1||/||T2|| : 6.8589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.971383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.091352 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031645 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
Printed all double excitations greater than 0.028854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3227568451 8.7826605195
|
||
2 0.5868305739 15.9684722133
|
||
3 0.7357695629 20.0213082656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.488195804301995
|
||
@@ 2 2 -112.224122075515396
|
||
@@ 2 3 -112.075183086558056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1240 % / 0.3857 %
|
||
|
||
||T1||/||T2|| : 13.9708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.970627 |
|
||
| 2 1 | 2 5 | 22 | | -0.204604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020746 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.022305 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.014279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3904 % / 0.9045 %
|
||
|
||
||T1||/||T2|| : 8.7307
|
||
|
||
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 | | 0.964436 |
|
||
| 2 1 | 2 4 | 17 | | -0.206911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036969 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035079 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1167 % / 0.3352 %
|
||
|
||
||T1||/||T2|| : 14.8415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.960008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.016243 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.017501 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024399 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.013445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4242278583 11.5438272451
|
||
2 0.6373514903 17.3432162805
|
||
3 0.7735430090 21.0491760195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.386724791129083
|
||
@@ 3 2 -112.173601159101182
|
||
@@ 3 3 -112.037409640490878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1127 %
|
||
|
||
Double Excitation Contribution : 2.8873 %
|
||
|
||
||T1||/||T2|| : 5.7995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.963076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.035738 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053937 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.041066 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.047263 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.063975 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.034015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.197092
|
||
|
||
Printed all double excitations greater than 0.033984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4472 %
|
||
|
||
Double Excitation Contribution : 4.5528 %
|
||
|
||
||T1||/||T2|| : 4.5787
|
||
|
||
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 | | 0.950025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089060 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.195394
|
||
|
||
Printed all double excitations greater than 0.042674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9186 %
|
||
|
||
Double Excitation Contribution : 2.0814 %
|
||
|
||
||T1||/||T2|| : 6.8589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.971383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.091352 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031645 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
Printed all double excitations greater than 0.028854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3227568451 8.7826605195
|
||
2 0.5868305739 15.9684722133
|
||
3 0.7357695629 20.0213082656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.488195804301981
|
||
@@ 3 2 -112.224122075515382
|
||
@@ 3 3 -112.075183086558042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1240 % / 0.3857 %
|
||
|
||
||T1||/||T2|| : 13.9708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.970627 |
|
||
| 3 1 | 2 5 | 22 | | -0.204604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020746 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.022305 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.014279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3904 % / 0.9045 %
|
||
|
||
||T1||/||T2|| : 8.7307
|
||
|
||
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 | | 0.964436 |
|
||
| 3 1 | 2 4 | 17 | | -0.206911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043813 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036969 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1167 % / 0.3352 %
|
||
|
||
||T1||/||T2|| : 14.8415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.960008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.016243 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014435 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.017501 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.024399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.013445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5929343088 16.1345632886
|
||
2 0.6027250211 16.4009821224
|
||
3 0.9961249255 27.1059380686
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.218018340619551
|
||
@@ 4 2 -112.208227628331656
|
||
@@ 4 3 -111.814827723952888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7275 %
|
||
|
||
Double Excitation Contribution : 2.2725 %
|
||
|
||
||T1||/||T2|| : 6.5578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.681613 |
|
||
| 3 2 | 1 1 | 11 | | -0.681605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.040821 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.040821 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.040824 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.040824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.197714
|
||
|
||
Printed all double excitations greater than 0.030150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2533 %
|
||
|
||
Double Excitation Contribution : 2.7467 %
|
||
|
||
||T1||/||T2|| : 5.9504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682547 |
|
||
| 3 2 | 1 1 | 11 | | 0.682587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.041094 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.048272 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043445 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.043443 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.197234
|
||
|
||
Printed all double excitations greater than 0.033147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2205 %
|
||
|
||
Double Excitation Contribution : 3.7795 %
|
||
|
||
||T1||/||T2|| : 5.0456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.682312 |
|
||
| 3 2 | 2 1 | 12 | | 0.682321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.057110 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.055048 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.055048 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.057109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.196184
|
||
|
||
Printed all double excitations greater than 0.038882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5607482955 15.2587373143
|
||
2 0.5907393103 16.0748343392
|
||
3 0.9814997944 26.7079680066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.250204353927060
|
||
@@ 4 2 -112.220213339188319
|
||
@@ 4 3 -111.829452855072162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 0.4847 %
|
||
|
||
||T1||/||T2|| : 12.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682446 |
|
||
| 3 2 | 1 1 | 11 | | 0.682429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.018857 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.016450 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.016451 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.018857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.016033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.6396 %
|
||
|
||
||T1||/||T2|| : 10.9671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.686474 |
|
||
| 3 2 | 1 1 | 11 | | -0.686468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.020084 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.022948 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.018161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2262 % / 0.8221 %
|
||
|
||
||T1||/||T2|| : 9.7156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.687272 |
|
||
| 3 2 | 2 1 | 12 | | 0.687311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.026627 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.025579 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.025577 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.026625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020477
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.8109526494421431
|
||
Iter. 1: Coupled cluster CCSD energy : -112.8157962477683895
|
||
Iter. 2: Coupled cluster CCSD energy : -112.8210854759434056
|
||
Iter. 3: Coupled cluster CCSD energy : -112.8210922869391624
|
||
Iter. 4: Coupled cluster CCSD energy : -112.8211235230904066
|
||
Iter. 5: Coupled cluster CCSD energy : -112.8211342579269854
|
||
Iter. 6: Coupled cluster CCSD energy : -112.8211328825146182
|
||
Iter. 7: Coupled cluster CCSD energy : -112.8211330799913696
|
||
Iter. 8: Coupled cluster CCSD energy : -112.8211331078582020
|
||
Iter. 9: Coupled cluster CCSD energy : -112.8211330857540560
|
||
Iter. 10: Coupled cluster CCSD energy : -112.8211330782192334
|
||
|
||
CCSD energy converged to within 0.10D-07 is -112.821133078219
|
||
Final 2-norm of the CC vector function: 1.86536566D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
|
||
Total RSTAR energy: -112.8109526494
|
||
|
||
Total CCSD energy: -112.8211330782
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3902
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5787438081 15.7484201214
|
||
2 0.5918281606 16.1044634631
|
||
3 0.7367806624 20.0488216830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.242389270118267
|
||
@@ 1 2 -112.229304917667008
|
||
@@ 1 3 -112.084352415819907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9216 %
|
||
|
||
Double Excitation Contribution : 5.0784 %
|
||
|
||
||T1||/||T2|| : 4.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.962326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.117111 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.066713 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.070526 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.066713 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.070526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194855
|
||
|
||
Printed all double excitations greater than 0.045071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8184 %
|
||
|
||
Double Excitation Contribution : 4.1816 %
|
||
|
||
||T1||/||T2|| : 4.7869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.675897 |
|
||
| 3 3 | 1 1 | 61 | | 0.675897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.059861 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.059861 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.063306 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195774
|
||
|
||
Printed all double excitations greater than 0.040898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1226 %
|
||
|
||
Double Excitation Contribution : 4.8774 %
|
||
|
||
||T1||/||T2|| : 4.4162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | -0.355695 |
|
||
| 1 1 | 2 5 | 46 | | -0.275086 |
|
||
| 2 2 | 1 1 | 56 | | 0.595398 |
|
||
| 3 3 | 1 1 | 61 | | 0.595398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.054935 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.069623 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.054935 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059066 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.056820 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.059066 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.056820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195062
|
||
|
||
Printed all double excitations greater than 0.044170
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5171232446 14.0716392937
|
||
2 0.5507416086 14.9864415118
|
||
3 0.5557310678 15.1222116043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.304009833581915
|
||
@@ 1 2 -112.270391469626375
|
||
@@ 1 3 -112.265402010381592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2785 % / 0.4344 %
|
||
|
||
||T1||/||T2|| : 11.8012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.669796 |
|
||
| 3 3 | 1 1 | 61 | | 0.669796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.031838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.016887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 1.1074 %
|
||
|
||
||T1||/||T2|| : 8.7378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.981099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043433 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.033891 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035721 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.033891 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035721 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.025053 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.025053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198703
|
||
|
||
|
||
Printed all double excitations greater than 0.022741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1393 % / 0.6972 %
|
||
|
||
||T1||/||T2|| : 10.8879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.680815 |
|
||
| 3 3 | 1 1 | 61 | | -0.680815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.041721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199162
|
||
|
||
|
||
Printed all double excitations greater than 0.018292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4196212213 11.4184742768
|
||
2 0.6371121614 17.3367038090
|
||
3 0.7663912143 20.8545657877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.401511856869647
|
||
@@ 2 2 -112.184020916809558
|
||
@@ 2 3 -112.054741863909186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0017 %
|
||
|
||
Double Excitation Contribution : 4.9983 %
|
||
|
||
||T1||/||T2|| : 4.3597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.954426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070639 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053057 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102289 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060717 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.046034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.194938
|
||
|
||
Printed all double excitations greater than 0.044714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7837 %
|
||
|
||
Double Excitation Contribution : 6.2163 %
|
||
|
||
||T1||/||T2|| : 3.8842
|
||
|
||
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 | | 0.941487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121803 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087179 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.193684
|
||
|
||
Printed all double excitations greater than 0.049865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1069 %
|
||
|
||
Double Excitation Contribution : 4.8931 %
|
||
|
||
||T1||/||T2|| : 4.4087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.956922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160174 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.055980 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.048131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3229169446 8.7870170474
|
||
2 0.5875108750 15.9869841467
|
||
3 0.7305792237 19.8800719517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.498216133619977
|
||
@@ 2 2 -112.233622203235242
|
||
@@ 2 3 -112.090553854526888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 0.6573 %
|
||
|
||
||T1||/||T2|| : 11.3050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.969461 |
|
||
| 2 1 | 2 5 | 22 | | -0.203715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028617 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032842 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019453 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199222
|
||
|
||
|
||
Printed all double excitations greater than 0.017623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3077 % / 1.1144 %
|
||
|
||
||T1||/||T2|| : 8.3256
|
||
|
||
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 | | 0.961011 |
|
||
| 2 1 | 2 4 | 17 | | -0.216906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036402 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030915 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 0.8527 %
|
||
|
||
||T1||/||T2|| : 9.9063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.962681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027369 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.021297 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.049333 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023505 |
|
||
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.025719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4196212213 11.4184742768
|
||
2 0.6371121614 17.3367038090
|
||
3 0.7663912143 20.8545657877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.401511856869647
|
||
@@ 3 2 -112.184020916809558
|
||
@@ 3 3 -112.054741863909172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0017 %
|
||
|
||
Double Excitation Contribution : 4.9983 %
|
||
|
||
||T1||/||T2|| : 4.3597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.954426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070639 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053057 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060717 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.102289 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.046034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.194938
|
||
|
||
Printed all double excitations greater than 0.044714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7837 %
|
||
|
||
Double Excitation Contribution : 6.2163 %
|
||
|
||
||T1||/||T2|| : 3.8842
|
||
|
||
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 | | 0.941487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087179 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121803 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.070383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.193684
|
||
|
||
Printed all double excitations greater than 0.049865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1069 %
|
||
|
||
Double Excitation Contribution : 4.8931 %
|
||
|
||
||T1||/||T2|| : 4.4087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.956922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160174 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.055980 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.048131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3229169446 8.7870170474
|
||
2 0.5875108750 15.9869841467
|
||
3 0.7305792237 19.8800719517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.498216133619977
|
||
@@ 3 2 -112.233622203235242
|
||
@@ 3 3 -112.090553854526874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 0.6573 %
|
||
|
||
||T1||/||T2|| : 11.3050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.969461 |
|
||
| 3 1 | 2 5 | 22 | | -0.203715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028617 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032842 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019453 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199222
|
||
|
||
|
||
Printed all double excitations greater than 0.017623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3077 % / 1.1144 %
|
||
|
||
||T1||/||T2|| : 8.3256
|
||
|
||
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 | | 0.961011 |
|
||
| 3 1 | 2 4 | 17 | | -0.216906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046676 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036402 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 0.8527 %
|
||
|
||
||T1||/||T2|| : 9.9063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.962681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027369 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023505 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.021297 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.049333 |
|
||
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.025719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5884058527 16.0113377298
|
||
2 0.5918280223 16.1044597014
|
||
3 0.9440867963 25.6899085410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.232727225498181
|
||
@@ 4 2 -112.229305055906380
|
||
@@ 4 3 -111.877046281942640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7268 %
|
||
|
||
Double Excitation Contribution : 3.2732 %
|
||
|
||
||T1||/||T2|| : 5.4361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.677003 |
|
||
| 3 2 | 1 1 | 11 | | -0.677003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.050563 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.050563 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.050563 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.050563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196700
|
||
|
||
Printed all double excitations greater than 0.036184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2307 %
|
||
|
||
Double Excitation Contribution : 5.7693 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.670274 |
|
||
| 3 2 | 1 1 | 11 | | 0.670274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.125559 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063590 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.055136 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.055136 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.194145
|
||
|
||
Printed all double excitations greater than 0.048039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4664 %
|
||
|
||
Double Excitation Contribution : 96.5336 %
|
||
|
||
||T1||/||T2|| : 0.1895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.077432 |
|
||
| 3 2 | 1 1 | 11 | | 0.077432 |
|
||
| 4 1 | 1 4 | 7 | | -0.038639 |
|
||
| 4 1 | 1 5 | 9 | | 0.144156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.264987 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.264987 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.824226 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.218772 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.218772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.037237
|
||
|
||
Printed all double excitations greater than 0.196503
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5557307886 15.1222040054
|
||
2 0.5794199526 15.7668189498
|
||
3 0.9086738554 24.7262734011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.265402289638104
|
||
@@ 4 2 -112.241713125593066
|
||
@@ 4 3 -111.912459222808408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1393 % / 0.6972 %
|
||
|
||
||T1||/||T2|| : 10.8880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680813 |
|
||
| 3 2 | 1 1 | 11 | | 0.680813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.023982 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.023982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199162
|
||
|
||
|
||
Printed all double excitations greater than 0.018292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1639 % / 1.4346 %
|
||
|
||
||T1||/||T2|| : 7.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682455 |
|
||
| 3 2 | 1 1 | 11 | | -0.682455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.065909 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030578 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3219 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3582 % / 89.3199 %
|
||
|
||
||T1||/||T2|| : 0.2125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.138461 |
|
||
| 2 3 | 2 1 | 17 | | -0.043213 |
|
||
| 3 2 | 1 1 | 11 | | -0.138461 |
|
||
| 3 2 | 2 1 | 12 | | 0.043213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.301052 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.223896 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.301049 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.757247 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.202563 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.202563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.041578
|
||
|
||
|
||
Printed all double excitations greater than 0.195630
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.8211330782192334
|
||
Iter. 1: Coupled cluster CC3 energy : -112.8277138549018730
|
||
Iter. 2: Coupled cluster CC3 energy : -112.8276569566325094
|
||
Iter. 3: Coupled cluster CC3 energy : -112.8278629620453444
|
||
Iter. 4: Coupled cluster CC3 energy : -112.8278894560490926
|
||
Iter. 5: Coupled cluster CC3 energy : -112.8278868587061936
|
||
Iter. 6: Coupled cluster CC3 energy : -112.8278872412165299
|
||
Iter. 7: Coupled cluster CC3 energy : -112.8278872238240780
|
||
Iter. 8: Coupled cluster CC3 energy : -112.8278872236472097
|
||
|
||
CC3 energy converged to within 0.10D-07 is -112.827887223647
|
||
Final 2-norm of the CC vector function: 5.12461464D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
|
||
Total RSTAR energy: -112.8211330782
|
||
|
||
Total CC3 energy: -112.8278872236
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3902
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5756804723 15.6650625137
|
||
2 0.5894416404 16.0395229465
|
||
3 0.7333041536 19.9542210659
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.252206751356624
|
||
@@ 1 2 -112.238445583240676
|
||
@@ 1 3 -112.094583070063663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1172 %
|
||
|
||
Double Excitation Contribution : 5.8828 %
|
||
|
||
||T1||/||T2|| : 3.9998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.958694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123660 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.074041 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076006 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074041 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194028
|
||
|
||
Printed all double excitations greater than 0.048509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9326 %
|
||
|
||
Double Excitation Contribution : 5.0674 %
|
||
|
||
||T1||/||T2|| : 4.3283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.672893 |
|
||
| 3 3 | 1 1 | 61 | | 0.672893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.065281 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065281 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.078634 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6466 %
|
||
|
||
Double Excitation Contribution : 6.3534 %
|
||
|
||
||T1||/||T2|| : 3.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | -0.326215 |
|
||
| 1 1 | 2 5 | 46 | | -0.269291 |
|
||
| 2 2 | 1 1 | 56 | | 0.598952 |
|
||
| 3 3 | 1 1 | 61 | | 0.598952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.062856 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.081997 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.062856 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079661 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.065547 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079661 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.065547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.193542
|
||
|
||
Printed all double excitations greater than 0.050412
|
||
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= 0.733304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575686 15.665215
|
||
2 0.589445 16.039618
|
||
3 0.733301 19.954139
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.094586086580989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1172 %
|
||
|
||
Double Excitation Contribution : 5.8828 %
|
||
|
||
||T1||/||T2|| : 3.9998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.958693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123660 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.074041 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076006 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074041 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194028
|
||
|
||
Printed all double excitations greater than 0.048509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9326 %
|
||
|
||
Double Excitation Contribution : 5.0674 %
|
||
|
||
||T1||/||T2|| : 4.3283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.672893 |
|
||
| 3 3 | 1 1 | 61 | | 0.672893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.065281 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065281 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.078634 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6466 %
|
||
|
||
Double Excitation Contribution : 6.3534 %
|
||
|
||
||T1||/||T2|| : 3.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | -0.326215 |
|
||
| 1 1 | 2 5 | 46 | | -0.269291 |
|
||
| 2 2 | 1 1 | 56 | | 0.598952 |
|
||
| 3 3 | 1 1 | 61 | | 0.598952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.062856 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.081997 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.062856 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079661 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.065547 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079661 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.065547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.193542
|
||
|
||
Printed all double excitations greater than 0.050412
|
||
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= 0.589445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575957 15.672586
|
||
2 0.589698 16.046498
|
||
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= 0.589698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575957 15.672576
|
||
2 0.589698 16.046492
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.238189488223057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1542 %
|
||
|
||
Double Excitation Contribution : 5.8458 %
|
||
|
||
||T1||/||T2|| : 4.0133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.958861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123331 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073735 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.075774 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073735 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.075774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194066
|
||
|
||
Printed all double excitations greater than 0.048356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9875 %
|
||
|
||
Double Excitation Contribution : 5.0125 %
|
||
|
||
||T1||/||T2|| : 4.3532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.673087 |
|
||
| 3 3 | 1 1 | 61 | | 0.673087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.064968 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.064968 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.077662 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.077662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.194923
|
||
|
||
Printed all double excitations greater than 0.044777
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575981 15.673249
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.251905907533981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1567 %
|
||
|
||
Double Excitation Contribution : 5.8433 %
|
||
|
||
||T1||/||T2|| : 4.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.958871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123301 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073718 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.075757 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073718 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.075757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194069
|
||
|
||
Printed all double excitations greater than 0.048346
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a 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= 0.555731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5182836201 14.1032147160
|
||
2 0.5478078090 14.9066087631
|
||
3 0.5560810906 15.1317362077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.309603603557846
|
||
@@ 1 2 -112.280079414679037
|
||
@@ 1 3 -112.271806133067344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3274 % / 0.4711 %
|
||
|
||
||T1||/||T2|| : 11.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.670423 |
|
||
| 3 3 | 1 1 | 61 | | 0.670423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 1.2785 %
|
||
|
||
||T1||/||T2|| : 8.1427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.980021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.7912 %
|
||
|
||
||T1||/||T2|| : 10.2442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.680645 |
|
||
| 3 3 | 1 1 | 61 | | -0.680645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019431
|
||
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= 0.556081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518284 14.103219
|
||
2 0.547807 14.906600
|
||
3 0.556081 15.131739
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.271806045139698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3274 % / 0.4711 %
|
||
|
||
||T1||/||T2|| : 11.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.670423 |
|
||
| 3 3 | 1 1 | 61 | | 0.670423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 1.2785 %
|
||
|
||
||T1||/||T2|| : 8.1427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.980021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.7912 %
|
||
|
||
||T1||/||T2|| : 10.2442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.680645 |
|
||
| 3 3 | 1 1 | 61 | | -0.680645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019431
|
||
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= 0.547807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518280 14.103114
|
||
2 0.547815 14.906810
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.280072023257276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3274 % / 0.4711 %
|
||
|
||
||T1||/||T2|| : 11.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.670423 |
|
||
| 3 3 | 1 1 | 61 | | 0.670423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 1.2785 %
|
||
|
||
||T1||/||T2|| : 8.1427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.980025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024379
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518289 14.103349
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.309598676887191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3268 % / 0.4707 %
|
||
|
||
||T1||/||T2|| : 11.1532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.670425 |
|
||
| 3 3 | 1 1 | 61 | | 0.670425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a 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= 0.766391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169392756 11.3454948196
|
||
2 0.6364286195 17.3181036874
|
||
3 0.7632314203 20.7685834194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.410947948081926
|
||
@@ 2 2 -112.191458604146661
|
||
@@ 2 3 -112.064655803328279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2059 %
|
||
|
||
Double Excitation Contribution : 5.7941 %
|
||
|
||
||T1||/||T2|| : 4.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.951335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.114064 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068356 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7095 %
|
||
|
||
Double Excitation Contribution : 8.2905 %
|
||
|
||
||T1||/||T2|| : 3.3260
|
||
|
||
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 | | 0.931067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147825 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109195 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.191530
|
||
|
||
Printed all double excitations greater than 0.057586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2624 %
|
||
|
||
Double Excitation Contribution : 5.7376 %
|
||
|
||
||T1||/||T2|| : 4.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.955483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047907
|
||
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= 0.763231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416945 11.345652
|
||
2 0.636427 17.318050
|
||
3 0.763236 20.768719
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.064650818812481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2059 %
|
||
|
||
Double Excitation Contribution : 5.7941 %
|
||
|
||
||T1||/||T2|| : 4.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.951334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.114063 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068355 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7095 %
|
||
|
||
Double Excitation Contribution : 8.2905 %
|
||
|
||
||T1||/||T2|| : 3.3260
|
||
|
||
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 | | 0.931065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147824 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109194 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.191530
|
||
|
||
Printed all double excitations greater than 0.057587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2624 %
|
||
|
||
Double Excitation Contribution : 5.7376 %
|
||
|
||
||T1||/||T2|| : 4.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.955484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047907
|
||
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= 0.636427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417186 11.352220
|
||
2 0.636450 17.318684
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.191437268930912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2354 %
|
||
|
||
Double Excitation Contribution : 5.7646 %
|
||
|
||
||T1||/||T2|| : 4.0432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.951439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050717 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073946 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054752 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.113681 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068110 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194150
|
||
|
||
Printed all double excitations greater than 0.048019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8147 %
|
||
|
||
Double Excitation Contribution : 8.1853 %
|
||
|
||
||T1||/||T2|| : 3.3492
|
||
|
||
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 | | 0.931580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.146496 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107990 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.191640
|
||
|
||
Printed all double excitations greater than 0.057220
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417559 11.362346
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417558 11.362331
|
||
|
||
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 -112.410329217259516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2806 %
|
||
|
||
Double Excitation Contribution : 5.7194 %
|
||
|
||
||T1||/||T2|| : 4.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.951614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050191 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073764 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054681 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.113094 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.067742 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.051826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194196
|
||
|
||
Printed all double excitations greater than 0.047831
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a 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= 0.730579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3208787062 8.7315537590
|
||
2 0.5886218295 16.0172147555
|
||
3 0.7275889501 19.7987024674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.507008517453798
|
||
@@ 2 2 -112.239265394197133
|
||
@@ 2 3 -112.100298273571255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 10.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.969458 |
|
||
| 2 1 | 2 5 | 22 | | -0.201747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037194 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021565 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
|
||
|
||
||T1||/||T2|| : 7.2806
|
||
|
||
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 | | 0.958363 |
|
||
| 2 1 | 2 4 | 17 | | -0.217303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044292 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039052 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198140
|
||
|
||
|
||
Printed all double excitations greater than 0.027215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
|
||
|
||
||T1||/||T2|| : 9.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.963165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021863 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022832 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.054619 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025468 |
|
||
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.029095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021728
|
||
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= 0.727589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320883 8.731665
|
||
2 0.588612 16.016946
|
||
3 0.727592 19.798792
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.100294974676586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 10.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.969458 |
|
||
| 2 1 | 2 5 | 22 | | -0.201749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037194 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021565 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
|
||
|
||
||T1||/||T2|| : 7.2806
|
||
|
||
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 | | 0.958363 |
|
||
| 2 1 | 2 4 | 17 | | -0.217303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044292 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039052 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198140
|
||
|
||
|
||
Printed all double excitations greater than 0.027215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
|
||
|
||
||T1||/||T2|| : 9.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.963165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021863 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022832 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.054619 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025468 |
|
||
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.029095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021728
|
||
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= 0.588612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321125 8.738250
|
||
2 0.588559 16.015515
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.239327865354923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1333 % / 0.7483 %
|
||
|
||
||T1||/||T2|| : 10.6035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.969458 |
|
||
| 2 1 | 2 5 | 22 | | -0.201814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029916 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037056 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021495 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4280 %
|
||
|
||
||T1||/||T2|| : 7.3300
|
||
|
||
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 | | 0.958511 |
|
||
| 2 1 | 2 4 | 17 | | -0.217242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043820 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.038547 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027035
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321532 8.749325
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321531 8.749314
|
||
|
||
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 -112.506355839306750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.7424 %
|
||
|
||
||T1||/||T2|| : 10.6443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.969457 |
|
||
| 2 1 | 2 5 | 22 | | -0.201937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029824 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.036821 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021376 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.024985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a 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= 0.766391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169392756 11.3454948196
|
||
2 0.6364286195 17.3181036874
|
||
3 0.7632314203 20.7685834194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.410947948081912
|
||
@@ 3 2 -112.191458604146646
|
||
@@ 3 3 -112.064655803328279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2059 %
|
||
|
||
Double Excitation Contribution : 5.7941 %
|
||
|
||
||T1||/||T2|| : 4.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.951335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068356 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.114064 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7095 %
|
||
|
||
Double Excitation Contribution : 8.2905 %
|
||
|
||
||T1||/||T2|| : 3.3260
|
||
|
||
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 | | 0.931067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109195 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147825 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.191530
|
||
|
||
Printed all double excitations greater than 0.057586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2624 %
|
||
|
||
Double Excitation Contribution : 5.7376 %
|
||
|
||
||T1||/||T2|| : 4.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.955483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047907
|
||
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= 0.763231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416945 11.345652
|
||
2 0.636427 17.318050
|
||
3 0.763236 20.768719
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.064650818812481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2059 %
|
||
|
||
Double Excitation Contribution : 5.7941 %
|
||
|
||
||T1||/||T2|| : 4.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.951334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068355 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.114063 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7095 %
|
||
|
||
Double Excitation Contribution : 8.2905 %
|
||
|
||
||T1||/||T2|| : 3.3260
|
||
|
||
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 | | 0.931065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109194 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147824 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.191530
|
||
|
||
Printed all double excitations greater than 0.057587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2624 %
|
||
|
||
Double Excitation Contribution : 5.7376 %
|
||
|
||
||T1||/||T2|| : 4.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.955484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047907
|
||
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= 0.636427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417186 11.352220
|
||
2 0.636450 17.318684
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.191437268930912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2354 %
|
||
|
||
Double Excitation Contribution : 5.7646 %
|
||
|
||
||T1||/||T2|| : 4.0432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.951439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050717 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073946 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054752 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068110 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.113681 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194150
|
||
|
||
Printed all double excitations greater than 0.048019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8147 %
|
||
|
||
Double Excitation Contribution : 8.1853 %
|
||
|
||
||T1||/||T2|| : 3.3492
|
||
|
||
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 | | 0.931580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107990 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.146496 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.083887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.191640
|
||
|
||
Printed all double excitations greater than 0.057220
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417559 11.362346
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417558 11.362331
|
||
|
||
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 -112.410329217259516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2806 %
|
||
|
||
Double Excitation Contribution : 5.7194 %
|
||
|
||
||T1||/||T2|| : 4.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.951614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050191 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073764 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054681 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067742 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.113094 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.051826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194196
|
||
|
||
Printed all double excitations greater than 0.047831
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a 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= 0.730579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3208787062 8.7315537590
|
||
2 0.5886218295 16.0172147555
|
||
3 0.7275889501 19.7987024674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.507008517453798
|
||
@@ 3 2 -112.239265394197133
|
||
@@ 3 3 -112.100298273571255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 10.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.969458 |
|
||
| 3 1 | 2 5 | 22 | | -0.201747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037194 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021565 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
|
||
|
||
||T1||/||T2|| : 7.2806
|
||
|
||
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 | | 0.958363 |
|
||
| 3 1 | 2 4 | 17 | | -0.217303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057627 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044292 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198140
|
||
|
||
|
||
Printed all double excitations greater than 0.027215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
|
||
|
||
||T1||/||T2|| : 9.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.963165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021863 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025468 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022832 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.054619 |
|
||
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.029095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021728
|
||
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= 0.727589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320883 8.731665
|
||
2 0.588612 16.016946
|
||
3 0.727592 19.798792
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.100294974676586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 10.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.969458 |
|
||
| 3 1 | 2 5 | 22 | | -0.201749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037194 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021565 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
|
||
|
||
||T1||/||T2|| : 7.2806
|
||
|
||
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 | | 0.958363 |
|
||
| 3 1 | 2 4 | 17 | | -0.217303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057627 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044292 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198140
|
||
|
||
|
||
Printed all double excitations greater than 0.027215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
|
||
|
||
||T1||/||T2|| : 9.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.963165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021863 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025468 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022832 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.054619 |
|
||
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.029095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021728
|
||
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= 0.588612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321125 8.738250
|
||
2 0.588559 16.015515
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.239327865354923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1333 % / 0.7483 %
|
||
|
||
||T1||/||T2|| : 10.6035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.969458 |
|
||
| 3 1 | 2 5 | 22 | | -0.201814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029916 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037056 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021495 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4280 %
|
||
|
||
||T1||/||T2|| : 7.3300
|
||
|
||
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 | | 0.958511 |
|
||
| 3 1 | 2 4 | 17 | | -0.217242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057016 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043820 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.038547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027035
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321532 8.749325
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321531 8.749314
|
||
|
||
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 -112.506355839306750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.7424 %
|
||
|
||
||T1||/||T2|| : 10.6443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.969457 |
|
||
| 3 1 | 2 5 | 22 | | -0.201937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029824 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036821 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021376 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.024985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a 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= 0.944087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5874166190 15.9844193104
|
||
2 0.5890247409 16.0281785349
|
||
3 0.8622824022 23.4638977451
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.240470604667649
|
||
@@ 4 2 -112.238862482708555
|
||
@@ 4 3 -111.965604821399424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2043 %
|
||
|
||
Double Excitation Contribution : 3.7957 %
|
||
|
||
||T1||/||T2|| : 5.0344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.675282 |
|
||
| 3 2 | 1 1 | 11 | | -0.675282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057579 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057579 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057579 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.196168
|
||
|
||
Printed all double excitations greater than 0.038965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6725 %
|
||
|
||
Double Excitation Contribution : 7.3275 %
|
||
|
||
||T1||/||T2|| : 3.5563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.664839 |
|
||
| 3 2 | 1 1 | 11 | | 0.664839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.158681 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.070139 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059888 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059888 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.070139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.192533
|
||
|
||
Printed all double excitations greater than 0.054139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6194 %
|
||
|
||
Double Excitation Contribution : 96.3806 %
|
||
|
||
||T1||/||T2|| : 0.1938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.101863 |
|
||
| 3 2 | 1 1 | 11 | | 0.101863 |
|
||
| 4 1 | 1 5 | 9 | | 0.114495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.285060 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.285060 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.822573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.038050
|
||
|
||
Printed all double excitations greater than 0.196347
|
||
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= 0.862282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587488 15.986369
|
||
2 0.589199 16.032908
|
||
3 0.864507 23.524419
|
||
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= 0.864507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587487 15.986325
|
||
2 0.589194 16.032793
|
||
3 0.864448 23.522826
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -111.963439234894295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2207 %
|
||
|
||
Double Excitation Contribution : 3.7793 %
|
||
|
||
||T1||/||T2|| : 5.0458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.675342 |
|
||
| 3 2 | 1 1 | 11 | | -0.675342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057351 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057351 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057351 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.196184
|
||
|
||
Printed all double excitations greater than 0.038881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7337 %
|
||
|
||
Double Excitation Contribution : 7.2663 %
|
||
|
||
||T1||/||T2|| : 3.5724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.665055 |
|
||
| 3 2 | 1 1 | 11 | | 0.665055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.157381 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069899 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059745 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059745 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.069899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.192597
|
||
|
||
Printed all double excitations greater than 0.053912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5790 %
|
||
|
||
Double Excitation Contribution : 96.4210 %
|
||
|
||
||T1||/||T2|| : 0.1927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.100588 |
|
||
| 3 2 | 1 1 | 11 | | 0.100588 |
|
||
| 4 1 | 1 5 | 9 | | 0.115093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.285503 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.285503 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.821993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
Printed all single excitations greater than 0.037837
|
||
|
||
Printed all double excitations greater than 0.196388
|
||
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= 0.589194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587713 15.992474
|
||
2 0.589697 16.046485
|
||
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= 0.589697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587712 15.992465
|
||
2 0.589697 16.046464
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.238190492103541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2698 %
|
||
|
||
Double Excitation Contribution : 3.7302 %
|
||
|
||
||T1||/||T2|| : 5.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.675514 |
|
||
| 3 2 | 1 1 | 11 | | -0.675514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.056669 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056669 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.056669 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.196234
|
||
|
||
Printed all double excitations greater than 0.038628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9108 %
|
||
|
||
Double Excitation Contribution : 7.0892 %
|
||
|
||
||T1||/||T2|| : 3.6202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.665689 |
|
||
| 3 2 | 1 1 | 11 | | 0.665689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.153604 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069208 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059315 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059315 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.069208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.192781
|
||
|
||
Printed all double excitations greater than 0.053251
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587714 15.992499
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.240173666188994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2698 %
|
||
|
||
Double Excitation Contribution : 3.7302 %
|
||
|
||
||T1||/||T2|| : 5.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.675514 |
|
||
| 3 2 | 1 1 | 11 | | -0.675514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.056669 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056669 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.056669 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.196234
|
||
|
||
Printed all double excitations greater than 0.038628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a 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= 0.908674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5559246519 15.1274792940
|
||
2 0.5764721157 15.6866042279
|
||
3 0.8245180925 22.4362786033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.271962571771866
|
||
@@ 4 2 -112.251415107902545
|
||
@@ 4 3 -112.003369131138484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1544 % / 0.8045 %
|
||
|
||
||T1||/||T2|| : 10.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680604 |
|
||
| 3 2 | 1 1 | 11 | | 0.680604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027342 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.020323 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.020323 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 1.9055 %
|
||
|
||
||T1||/||T2|| : 6.8408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680916 |
|
||
| 3 2 | 1 1 | 11 | | -0.680916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.085504 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034242 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
|
||
Printed all double excitations greater than 0.028929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5813 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1001 % / 85.3187 %
|
||
|
||
||T1||/||T2|| : 0.2864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.185555 |
|
||
| 3 2 | 1 1 | 11 | | -0.185555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.319518 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.238618 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.319517 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.729820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.055068
|
||
|
||
|
||
Printed all double excitations greater than 0.192269
|
||
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= 0.824518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555962 15.128492
|
||
2 0.576656 15.691597
|
||
3 0.826781 22.497853
|
||
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= 0.826781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555963 15.128512
|
||
2 0.576654 15.691546
|
||
3 0.826722 22.496247
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.001165345943804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 0.8010 %
|
||
|
||
||T1||/||T2|| : 10.1839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680618 |
|
||
| 3 2 | 1 1 | 11 | | 0.680618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027226 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.020222 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.020222 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 1.8859 %
|
||
|
||
||T1||/||T2|| : 6.8748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680980 |
|
||
| 3 2 | 1 1 | 11 | | -0.680980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.084720 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034097 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197917
|
||
|
||
|
||
Printed all double excitations greater than 0.028789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3916 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1080 % / 85.5004 %
|
||
|
||
||T1||/||T2|| : 0.2825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.183210 |
|
||
| 3 2 | 1 1 | 11 | | -0.183210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.319873 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.238719 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.319873 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.730133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9284
|
||
|
||
|
||
Printed all single excitations greater than 0.054375
|
||
|
||
|
||
Printed all double excitations greater than 0.192467
|
||
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= 0.576654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556069 15.131408
|
||
2 0.577122 15.704280
|
||
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= 0.577122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556069 15.131411
|
||
2 0.577122 15.704277
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.250765647734696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1528 % / 0.7920 %
|
||
|
||
||T1||/||T2|| : 10.2394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680650 |
|
||
| 3 2 | 1 1 | 11 | | 0.680650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026931 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019970 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019970 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1843 % / 1.8358 %
|
||
|
||
||T1||/||T2|| : 6.9644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.681150 |
|
||
| 3 2 | 1 1 | 11 | | -0.681150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.082672 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033741 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
|
||
Printed all double excitations greater than 0.028426
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556081 15.131736
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.271806156051582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.7913 %
|
||
|
||
||T1||/||T2|| : 10.2433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680652 |
|
||
| 3 2 | 1 1 | 11 | | 0.680652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026913 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019955 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019955 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019433
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
Total MP2 energy: -112.8087670332
|
||
Total CC2 energy: -112.8109526494
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5830887 | 15.86665 | 127973.167 | 96.98 |
|
||
| ^1A1 | 2 | 0.6027250 | 16.40098 | 132282.845 | 97.87 |
|
||
| ^1A1 | 3 | 0.7380281 | 20.08277 | 161978.446 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5232929 | 14.23953 | 114849.523 | 99.43 |
|
||
| ^3A1 | 2 | 0.5543245 | 15.08394 | 121660.155 | 99.18 |
|
||
| ^3A1 | 3 | 0.5607482 | 15.25873 | 123069.995 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4242279 | 11.54383 | 93107.252 | 97.11 |
|
||
| ^1B1 | 2 | 0.6373515 | 17.34322 | 139882.482 | 95.45 |
|
||
| ^1B1 | 3 | 0.7735430 | 21.04918 | 169773.065 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3227568 | 8.78266 | 70836.939 | 99.49 |
|
||
| ^3B1 | 2 | 0.5868306 | 15.96847 | 128794.423 | 98.71 |
|
||
| ^3B1 | 3 | 0.7357696 | 20.02131 | 161482.752 | 99.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4242279 | 11.54383 | 93107.252 | 97.11 |
|
||
| ^1B2 | 2 | 0.6373515 | 17.34322 | 139882.482 | 95.45 |
|
||
| ^1B2 | 3 | 0.7735430 | 21.04918 | 169773.065 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3227568 | 8.78266 | 70836.939 | 99.49 |
|
||
| ^3B2 | 2 | 0.5868306 | 15.96847 | 128794.423 | 98.71 |
|
||
| ^3B2 | 3 | 0.7357696 | 20.02131 | 161482.752 | 99.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5929343 | 16.13456 | 130134.038 | 97.73 |
|
||
| ^1A2 | 2 | 0.6027250 | 16.40098 | 132282.851 | 97.25 |
|
||
| ^1A2 | 3 | 0.9961249 | 27.10594 | 218624.149 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5607483 | 15.25874 | 123070.024 | 99.36 |
|
||
| ^3A2 | 2 | 0.5907393 | 16.07483 | 129652.291 | 99.18 |
|
||
| ^3A2 | 3 | 0.9814998 | 26.70797 | 215414.304 | 98.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.2278639898
|
||
2 ^1A1 -112.2082276542
|
||
3 ^1A1 -112.0729245371
|
||
1 ^3A1 -112.2876597137
|
||
2 ^3A1 -112.2566281910
|
||
3 ^3A1 -112.2502044886
|
||
1 ^1B1 -112.3867247911
|
||
2 ^1B1 -112.1736011591
|
||
3 ^1B1 -112.0374096405
|
||
1 ^3B1 -112.4881958043
|
||
2 ^3B1 -112.2241220755
|
||
3 ^3B1 -112.0751830866
|
||
1 ^1B2 -112.3867247911
|
||
2 ^1B2 -112.1736011591
|
||
3 ^1B2 -112.0374096405
|
||
1 ^3B2 -112.4881958043
|
||
2 ^3B2 -112.2241220755
|
||
3 ^3B2 -112.0751830866
|
||
1 ^1A2 -112.2180183406
|
||
2 ^1A2 -112.2082276283
|
||
3 ^1A2 -111.8148277240
|
||
1 ^3A2 -112.2502043539
|
||
2 ^3A2 -112.2202133392
|
||
3 ^3A2 -111.8294528551
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
Total RSTAR energy: -112.8109526494
|
||
Total CCSD energy: -112.8211330782
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5787438 | 15.74842 | 127019.583 | 94.92 |
|
||
| ^1A1 | 2 | 0.5918282 | 16.10446 | 129891.266 | 95.82 |
|
||
| ^1A1 | 3 | 0.7367807 | 20.04882 | 161704.663 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5171232 | 14.07164 | 113495.432 | 99.29 |
|
||
| ^3A1 | 2 | 0.5507416 | 14.98644 | 120873.810 | 98.71 |
|
||
| ^3A1 | 3 | 0.5557311 | 15.12221 | 121968.870 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4196212 | 11.41847 | 92096.212 | 95.00 |
|
||
| ^1B1 | 2 | 0.6371122 | 17.33670 | 139829.955 | 93.78 |
|
||
| ^1B1 | 3 | 0.7663912 | 20.85457 | 168203.428 | 95.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3229169 | 8.78702 | 70872.077 | 99.22 |
|
||
| ^3B1 | 2 | 0.5875109 | 15.98698 | 128943.732 | 98.58 |
|
||
| ^3B1 | 3 | 0.7305792 | 19.88007 | 160343.604 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4196212 | 11.41847 | 92096.212 | 95.00 |
|
||
| ^1B2 | 2 | 0.6371122 | 17.33670 | 139829.955 | 93.78 |
|
||
| ^1B2 | 3 | 0.7663912 | 20.85457 | 168203.428 | 95.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3229169 | 8.78702 | 70872.077 | 99.22 |
|
||
| ^3B2 | 2 | 0.5875109 | 15.98698 | 128943.732 | 98.58 |
|
||
| ^3B2 | 3 | 0.7305792 | 19.88007 | 160343.604 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5884059 | 16.01134 | 129140.156 | 96.73 |
|
||
| ^1A2 | 2 | 0.5918280 | 16.10446 | 129891.236 | 94.23 |
|
||
| ^1A2 | 3 | 0.9440868 | 25.68991 | 207203.100 | 3.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5557308 | 15.12220 | 121968.809 | 99.16 |
|
||
| ^3A2 | 2 | 0.5794200 | 15.76682 | 127167.979 | 98.40 |
|
||
| ^3A2 | 3 | 0.9086739 | 24.72627 | 199430.858 | 4.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.2423892701
|
||
2 ^1A1 -112.2293049177
|
||
3 ^1A1 -112.0843524158
|
||
1 ^3A1 -112.3040098336
|
||
2 ^3A1 -112.2703914696
|
||
3 ^3A1 -112.2654020104
|
||
1 ^1B1 -112.4015118569
|
||
2 ^1B1 -112.1840209168
|
||
3 ^1B1 -112.0547418639
|
||
1 ^3B1 -112.4982161336
|
||
2 ^3B1 -112.2336222032
|
||
3 ^3B1 -112.0905538545
|
||
1 ^1B2 -112.4015118569
|
||
2 ^1B2 -112.1840209168
|
||
3 ^1B2 -112.0547418639
|
||
1 ^3B2 -112.4982161336
|
||
2 ^3B2 -112.2336222032
|
||
3 ^3B2 -112.0905538545
|
||
1 ^1A2 -112.2327272255
|
||
2 ^1A2 -112.2293050559
|
||
3 ^1A2 -111.8770462819
|
||
1 ^3A2 -112.2654022896
|
||
2 ^3A2 -112.2417131256
|
||
3 ^3A2 -111.9124592228
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
Total RSTAR energy: -112.8211330782
|
||
Total CC3 energy: -112.8278872236
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5759813 | 15.67325 | 126413.286 | 94.16 |
|
||
| ^1A1 | 2 | 0.5896977 | 16.04649 | 129423.692 | 94.99 |
|
||
| ^1A1 | 3 | 0.7333011 | 19.95414 | 160940.995 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5182885 | 14.10335 | 113751.187 | 99.20 |
|
||
| ^3A1 | 2 | 0.5478152 | 14.90681 | 120231.538 | 98.51 |
|
||
| ^3A1 | 3 | 0.5560812 | 15.13174 | 122045.711 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4175580 | 11.36233 | 91643.389 | 94.28 |
|
||
| ^1B1 | 2 | 0.6364500 | 17.31868 | 139684.618 | 91.81 |
|
||
| ^1B1 | 3 | 0.7632364 | 20.76872 | 167511.027 | 94.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3215314 | 8.74931 | 70567.981 | 99.13 |
|
||
| ^3B1 | 2 | 0.5885594 | 16.01551 | 129173.847 | 98.17 |
|
||
| ^3B1 | 3 | 0.7275922 | 19.79879 | 159688.039 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4175580 | 11.36233 | 91643.389 | 94.28 |
|
||
| ^1B2 | 2 | 0.6364500 | 17.31868 | 139684.618 | 91.81 |
|
||
| ^1B2 | 3 | 0.7632364 | 20.76872 | 167511.027 | 94.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3215314 | 8.74931 | 70567.981 | 99.13 |
|
||
| ^3B2 | 2 | 0.5885594 | 16.01551 | 129173.847 | 98.17 |
|
||
| ^3B2 | 3 | 0.7275922 | 19.79879 | 159688.039 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5877136 | 15.99250 | 128988.215 | 96.27 |
|
||
| ^1A2 | 2 | 0.5896967 | 16.04646 | 129423.472 | 92.91 |
|
||
| ^1A2 | 3 | 0.8644480 | 23.52283 | 189724.402 | 3.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5560811 | 15.13174 | 122045.686 | 99.06 |
|
||
| ^3A2 | 2 | 0.5771216 | 15.70428 | 126663.544 | 97.98 |
|
||
| ^3A2 | 3 | 0.8267219 | 22.49625 | 181444.478 | 7.39 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.2519059075
|
||
2 ^1A1 -112.2381894882
|
||
3 ^1A1 -112.0945860866
|
||
1 ^3A1 -112.3095986769
|
||
2 ^3A1 -112.2800720233
|
||
3 ^3A1 -112.2718060451
|
||
1 ^1B1 -112.4103292173
|
||
2 ^1B1 -112.1914372689
|
||
3 ^1B1 -112.0646508188
|
||
1 ^3B1 -112.5063558393
|
||
2 ^3B1 -112.2393278654
|
||
3 ^3B1 -112.1002949747
|
||
1 ^1B2 -112.4103292173
|
||
2 ^1B2 -112.1914372689
|
||
3 ^1B2 -112.0646508188
|
||
1 ^3B2 -112.5063558393
|
||
2 ^3B2 -112.2393278654
|
||
3 ^3B2 -112.1002949747
|
||
1 ^1A2 -112.2401736662
|
||
2 ^1A2 -112.2381904921
|
||
3 ^1A2 -111.9634392349
|
||
1 ^3A2 -112.2718061561
|
||
2 ^3A2 -112.2507656477
|
||
3 ^3A2 -112.0011653459
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1160.693 152.810
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:24 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 minutes 21 seconds
|
||
Total wall time used in DALTON: 2 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:24 2019
|
||
Host name : nazare064.cluster
|