11524 lines
593 KiB
Plaintext
11524 lines
593 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 Jan 22 19:14:35 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
* Work memory size : 1280000000 = 9.537 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
|
|||
|
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-pVQZ
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
AtomTypes=2 Charge=0 Cartesian
|
|||
|
Charge=1.0 Atoms=1
|
|||
|
H 0.0000000 0.0000000000 0.000
|
|||
|
Charge=17.0 Atoms=1
|
|||
|
Cl 0.00000000 0.0000000000 2.400
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** 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: 1.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 1 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
|||
|
|
|||
|
Atomic type no. 2
|
|||
|
--------------------
|
|||
|
Nuclear charge: 17.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 17 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
|||
|
|
|||
|
|
|||
|
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
|
|||
|
----------------------------
|
|||
|
17 : 0.00000000 0.00000000 0.06723189 Isotope 1
|
|||
|
1 : 0.00000000 0.00000000 -2.33276811 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
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
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-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 139 109
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3327681116
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.270025 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.270025
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.580048 0.000000 1.000000 0.000000
|
|||
|
IC 1.580048 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 319850.47 MHz ( 10.669063 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 7.083333333333 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 48 25 25 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H s 3
|
|||
|
4 H s 4
|
|||
|
5 H pz 7
|
|||
|
6 H pz 10
|
|||
|
7 H pz 13
|
|||
|
8 H dxx 14
|
|||
|
9 H dyy 17
|
|||
|
10 H dzz 19
|
|||
|
11 H dxx 20
|
|||
|
12 H dyy 23
|
|||
|
13 H dzz 25
|
|||
|
14 H fxxz 28
|
|||
|
15 H fyyz 33
|
|||
|
16 H fzzz 35
|
|||
|
17 Cl s 36
|
|||
|
18 Cl s 37
|
|||
|
19 Cl s 38
|
|||
|
20 Cl s 39
|
|||
|
21 Cl s 40
|
|||
|
22 Cl s 41
|
|||
|
23 Cl pz 44
|
|||
|
24 Cl pz 47
|
|||
|
25 Cl pz 50
|
|||
|
26 Cl pz 53
|
|||
|
27 Cl pz 56
|
|||
|
28 Cl dxx 57
|
|||
|
29 Cl dyy 60
|
|||
|
30 Cl dzz 62
|
|||
|
31 Cl dxx 63
|
|||
|
32 Cl dyy 66
|
|||
|
33 Cl dzz 68
|
|||
|
34 Cl dxx 69
|
|||
|
35 Cl dyy 72
|
|||
|
36 Cl dzz 74
|
|||
|
37 Cl fxxz 77
|
|||
|
38 Cl fyyz 82
|
|||
|
39 Cl fzzz 84
|
|||
|
40 Cl fxxz 87
|
|||
|
41 Cl fyyz 92
|
|||
|
42 Cl fzzz 94
|
|||
|
43 Cl g500 95
|
|||
|
44 Cl g500 98
|
|||
|
45 Cl g500 100
|
|||
|
46 Cl g500 105
|
|||
|
47 Cl g500 107
|
|||
|
48 Cl g500 109
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
49 H px 5
|
|||
|
50 H px 8
|
|||
|
51 H px 11
|
|||
|
52 H dxz 16
|
|||
|
53 H dxz 22
|
|||
|
54 H fxxx 26
|
|||
|
55 H fxyy 29
|
|||
|
56 H fxzz 31
|
|||
|
57 Cl px 42
|
|||
|
58 Cl px 45
|
|||
|
59 Cl px 48
|
|||
|
60 Cl px 51
|
|||
|
61 Cl px 54
|
|||
|
62 Cl dxz 59
|
|||
|
63 Cl dxz 65
|
|||
|
64 Cl dxz 71
|
|||
|
65 Cl fxxx 75
|
|||
|
66 Cl fxyy 78
|
|||
|
67 Cl fxzz 80
|
|||
|
68 Cl fxxx 85
|
|||
|
69 Cl fxyy 88
|
|||
|
70 Cl fxzz 90
|
|||
|
71 Cl g500 97
|
|||
|
72 Cl g500 102
|
|||
|
73 Cl g500 104
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
74 H py 6
|
|||
|
75 H py 9
|
|||
|
76 H py 12
|
|||
|
77 H dyz 18
|
|||
|
78 H dyz 24
|
|||
|
79 H fxxy 27
|
|||
|
80 H fyyy 32
|
|||
|
81 H fyzz 34
|
|||
|
82 Cl py 43
|
|||
|
83 Cl py 46
|
|||
|
84 Cl py 49
|
|||
|
85 Cl py 52
|
|||
|
86 Cl py 55
|
|||
|
87 Cl dyz 61
|
|||
|
88 Cl dyz 67
|
|||
|
89 Cl dyz 73
|
|||
|
90 Cl fxxy 76
|
|||
|
91 Cl fyyy 81
|
|||
|
92 Cl fyzz 83
|
|||
|
93 Cl fxxy 86
|
|||
|
94 Cl fyyy 91
|
|||
|
95 Cl fyzz 93
|
|||
|
96 Cl g500 99
|
|||
|
97 Cl g500 106
|
|||
|
98 Cl g500 108
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
99 H dxy 15
|
|||
|
100 H dxy 21
|
|||
|
101 H fxyz 30
|
|||
|
102 Cl dxy 58
|
|||
|
103 Cl dxy 64
|
|||
|
104 Cl dxy 70
|
|||
|
105 Cl fxyz 79
|
|||
|
106 Cl fxyz 89
|
|||
|
107 Cl g500 96
|
|||
|
108 Cl g500 101
|
|||
|
109 Cl g500 103
|
|||
|
|
|||
|
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 -1.18982601 -3.02423587 -10.08776500
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.11 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 1.78 seconds
|
|||
|
Total CPU time used in HERMIT: 2.08 seconds
|
|||
|
Total wall time used in HERMIT: 0.54 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: 9 3 3 1
|
|||
|
|
|||
|
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
|
|||
|
-104.884348 -10.688110 -8.072904 -2.491484 -0.694605
|
|||
|
-0.282172 -0.222224 -0.121294 -0.019006
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
|||
|
Host name : nazare070.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 18
|
|||
|
@ 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 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.81 seconds
|
|||
|
WALL time used in FORMSUP is 0.22 seconds
|
|||
|
@ 1 -460.017483354 1.56D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.003674
|
|||
|
@ MULPOP H 0.12; Cl -0.12;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.104545155 3.00D-01 -8.71D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999086
|
|||
|
@ MULPOP H 0.16; Cl -0.16;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.110657347 8.59D-02 -6.11D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000293
|
|||
|
@ MULPOP H 0.17; Cl -0.17;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.111347524 2.40D-02 -6.90D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999959
|
|||
|
@ MULPOP H 0.18; Cl -0.18;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.111447369 5.48D-03 -9.98D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999996
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.111452907 1.16D-03 -5.54D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999999
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.111453119 3.19D-04 -2.13D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000001
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.111453136 8.16D-05 -1.69D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000001
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.111453137 8.50D-06 -8.76D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000001
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -460.111453137 8.54D-07 -6.71D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.111453137054 8.54D-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 : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.84834697 -10.57377108 -8.04098672 -1.11758266 -0.62634450
|
|||
|
0.10217838 0.24657084 0.25985844 0.40774530 0.51655982
|
|||
|
0.70291788 0.93970195 1.06356634 1.08169336 1.47504822
|
|||
|
1.50818809 1.53359047 1.55839706 2.16950853 2.25658345
|
|||
|
2.33901696 2.43954967 2.63990111 3.14102468 3.84489685
|
|||
|
|
|||
|
2 B1 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307
|
|||
|
1.14044146 1.40265661 1.55689264 1.76311123 2.06986817
|
|||
|
2.31321909 3.00055371 3.90054522 3.97505699 4.29558276
|
|||
|
4.35196029 4.55823416 4.96054193 6.10117762 6.18070677
|
|||
|
8.16981519 8.70406422
|
|||
|
|
|||
|
3 B2 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307
|
|||
|
1.14044146 1.40265661 1.55689264 1.76311123 2.06986817
|
|||
|
2.31321909 3.00055371 3.90054522 3.97505699 4.29558276
|
|||
|
4.35196029 4.55823416 4.96054193 6.10117762 6.18070677
|
|||
|
8.16981519 8.70406422
|
|||
|
|
|||
|
4 A2 0.51655982 1.47504822 1.50818809 2.33901696 3.93857444
|
|||
|
4.00788305 4.07096790 4.33769413 6.78137833 8.22546606
|
|||
|
8.71273776
|
|||
|
|
|||
|
E(LUMO) : 0.10217838 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.47685552 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.57903391 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.347 0.352
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.111453137054
|
|||
|
@ Nuclear repulsion: 7.083333333333
|
|||
|
@ Electronic energy: -467.194786470387
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000854081
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s 0.0000 0.0007 0.0025 -0.3966 0.6836 -0.3769 -0.1433
|
|||
|
2 H :s -0.0001 -0.0002 -0.0009 0.0184 -0.0272 -0.0957 0.3067
|
|||
|
3 H :s -0.0001 -0.0001 -0.0028 0.1303 -0.1150 0.2498 -1.7606
|
|||
|
4 H :s -0.0000 -0.0004 -0.0007 0.1068 -0.1481 -2.3824 0.8446
|
|||
|
5 H :pz 0.0001 0.0002 0.0003 -0.0039 0.0051 -0.0532 -0.0069
|
|||
|
6 H :pz -0.0005 -0.0007 -0.0009 -0.0131 0.0102 0.2116 0.0833
|
|||
|
7 H :pz -0.0001 0.0001 -0.0008 -0.0106 0.0115 -0.3005 0.1303
|
|||
|
10 H :dzz 0.0000 0.0000 0.0001 -0.0017 0.0016 -0.0025 0.0117
|
|||
|
11 H :dxx -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167
|
|||
|
12 H :dyy -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167
|
|||
|
13 H :dzz -0.0001 -0.0000 -0.0003 -0.0038 0.0018 -0.0656 0.1805
|
|||
|
14 H :fxxz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017
|
|||
|
15 H :fyyz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017
|
|||
|
16 H :fzzz 0.0000 0.0001 0.0001 -0.0002 0.0008 -0.0247 0.0046
|
|||
|
17 Cl :s -1.0002 0.0001 0.0000 0.0000 -0.0002 0.0003 -0.0025
|
|||
|
18 Cl :s -0.0023 1.0040 -0.0016 0.0048 -0.0091 0.0131 -0.0395
|
|||
|
19 Cl :s -0.0060 0.0126 0.0079 -0.9221 -0.3068 0.2761 0.0409
|
|||
|
20 Cl :s -0.0012 -0.0095 0.0007 -0.0225 0.0312 -0.1957 0.8392
|
|||
|
21 Cl :s 0.0037 0.0170 -0.0000 0.0432 -0.0180 -0.5790 -0.6083
|
|||
|
22 Cl :s 0.0015 -0.0010 -0.0018 0.0428 -0.1923 3.1633 -1.7589
|
|||
|
23 Cl :pz 0.0029 0.0047 -0.9889 -0.0084 0.0161 0.1494 0.3722
|
|||
|
24 Cl :pz 0.0097 0.0264 0.0355 0.0857 -0.7447 0.1911 1.2861
|
|||
|
25 Cl :pz -0.0057 -0.0173 -0.0224 0.0038 -0.0130 -0.6612 -2.1843
|
|||
|
26 Cl :pz -0.0058 -0.0153 -0.0250 -0.0124 0.0222 0.8541 4.6404
|
|||
|
27 Cl :pz -0.0022 -0.0061 -0.0075 -0.0177 0.0641 -1.2670 -1.8823
|
|||
|
28 Cl :dxx 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548
|
|||
|
29 Cl :dyy 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548
|
|||
|
30 Cl :dzz 0.0006 -0.0006 0.0008 -0.0088 0.0266 -0.0235 -0.0400
|
|||
|
31 Cl :dxx 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825
|
|||
|
32 Cl :dyy 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825
|
|||
|
33 Cl :dzz -0.0001 -0.0040 -0.0044 0.0017 -0.0150 0.0108 0.1513
|
|||
|
34 Cl :dxx 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726
|
|||
|
35 Cl :dyy 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726
|
|||
|
36 Cl :dzz 0.0001 -0.0011 0.0003 -0.0087 0.0387 -0.1395 0.2682
|
|||
|
37 Cl :fxxz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260
|
|||
|
38 Cl :fyyz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260
|
|||
|
40 Cl :fxxz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819
|
|||
|
41 Cl :fyyz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819
|
|||
|
42 Cl :fzzz 0.0001 0.0003 0.0009 0.0017 -0.0039 -0.1620 -0.5470
|
|||
|
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124
|
|||
|
44 Cl :g500 0.0000 -0.0013 -0.0002 0.0009 -0.0041 0.0032 0.0247
|
|||
|
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124
|
|||
|
48 Cl :g500 0.0000 0.0000 0.0004 -0.0018 0.0049 -0.0048 -0.0150
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s 0.1605 0.2756 0.0000 -0.5308 0.2988 -1.2042 -1.7480
|
|||
|
2 H :s -0.0804 -0.0795 -0.0000 -0.2723 0.1509 -0.8278 -1.4180
|
|||
|
3 H :s -0.0245 -0.6697 -0.0000 2.6181 3.7919 -7.1247 6.7778
|
|||
|
4 H :s 0.6462 -3.6766 -0.0000 -0.3955 -0.5408 -2.4524 0.8868
|
|||
|
5 H :pz -0.0578 -0.1660 0.0000 -0.4996 -0.0421 -0.0481 0.4692
|
|||
|
6 H :pz 0.1963 0.5902 -0.0000 1.7678 0.2220 -0.1033 -1.9153
|
|||
|
7 H :pz -0.4363 -1.0527 -0.0000 -1.2120 1.8929 -5.5612 2.2136
|
|||
|
8 H :dxx -0.0027 -0.0053 0.0000 -0.0075 0.0040 -0.0164 -0.0134
|
|||
|
9 H :dyy -0.0027 -0.0053 -0.0000 -0.0075 0.0040 -0.0164 -0.0134
|
|||
|
10 H :dzz -0.0026 0.0058 -0.0000 -0.0151 -0.0004 0.0055 -0.0447
|
|||
|
11 H :dxx -0.0353 -0.0216 -0.0023 -0.1204 0.0152 -0.1230 -0.4841
|
|||
|
12 H :dyy -0.0353 -0.0216 0.0023 -0.1204 0.0152 -0.1230 -0.4841
|
|||
|
13 H :dzz -0.0497 -0.0439 -0.0000 -0.2144 0.1697 -0.6614 -0.5068
|
|||
|
14 H :fxxz -0.0212 -0.0655 0.0005 -0.1791 -0.0137 -0.0295 0.1743
|
|||
|
15 H :fyyz -0.0212 -0.0655 -0.0005 -0.1791 -0.0137 -0.0295 0.1743
|
|||
|
16 H :fzzz -0.0223 -0.0621 0.0000 -0.1971 -0.0051 -0.0565 0.1628
|
|||
|
17 Cl :s -0.0125 0.0067 0.0000 -0.0037 0.0280 0.0135 -0.0049
|
|||
|
18 Cl :s -0.2132 0.1124 0.0000 -0.0667 0.5331 0.2719 -0.0933
|
|||
|
19 Cl :s -0.3753 0.0349 0.0000 -0.2330 1.9916 1.1147 -0.3188
|
|||
|
20 Cl :s 4.1999 -2.9734 -0.0000 1.8279 -10.2523 -7.2898 2.6163
|
|||
|
21 Cl :s -1.4210 -0.2651 0.0000 -0.9189 9.5279 10.3885 -3.6465
|
|||
|
22 Cl :s -11.8460 13.5428 0.0000 -4.1580 14.2885 14.5405 -5.3059
|
|||
|
23 Cl :pz 0.1625 0.6817 -0.0000 -0.2453 -0.2201 -0.1163 -0.9693
|
|||
|
24 Cl :pz 0.9145 2.8718 -0.0000 -0.7729 -0.3626 -0.8278 -3.0393
|
|||
|
25 Cl :pz -0.9320 -3.2192 0.0000 1.7131 2.0749 0.4991 6.0286
|
|||
|
26 Cl :pz 1.6809 5.2342 -0.0000 -4.0135 -3.0241 -5.9286 -11.1689
|
|||
|
27 Cl :pz -0.2323 -3.9184 0.0000 1.3971 0.7372 -2.1143 2.6842
|
|||
|
28 Cl :dxx 0.1022 -0.0779 -0.0681 0.0924 -0.2814 -0.1360 0.0891
|
|||
|
29 Cl :dyy 0.1022 -0.0779 0.0681 0.0924 -0.2814 -0.1360 0.0891
|
|||
|
30 Cl :dzz 0.1557 -0.0645 0.0000 -0.0832 -0.2443 -0.1316 -0.0067
|
|||
|
31 Cl :dxx 0.5729 -0.4171 -0.0525 0.2239 -1.3603 -1.0466 0.2842
|
|||
|
32 Cl :dyy 0.5729 -0.4171 0.0525 0.2239 -1.3603 -1.0466 0.2842
|
|||
|
33 Cl :dzz 0.5422 -0.3839 -0.0000 0.3853 -1.4768 -0.8595 0.5226
|
|||
|
34 Cl :dxx 1.9478 -1.8871 -0.4868 1.0608 -3.4245 -2.6930 0.7238
|
|||
|
35 Cl :dyy 1.9478 -1.8871 0.4868 1.0608 -3.4245 -2.6930 0.7238
|
|||
|
36 Cl :dzz 2.2254 -1.2394 0.0000 0.1396 -4.7251 0.5114 0.6299
|
|||
|
37 Cl :fxxz -0.0092 -0.0219 -0.0004 0.0225 0.0315 0.0003 0.0557
|
|||
|
38 Cl :fyyz -0.0092 -0.0219 0.0004 0.0225 0.0315 0.0003 0.0557
|
|||
|
39 Cl :fzzz -0.0090 -0.0095 -0.0000 -0.0047 0.0273 -0.0195 0.0348
|
|||
|
40 Cl :fxxz -0.2343 -0.7068 0.0068 0.4560 0.5859 0.2433 1.5903
|
|||
|
41 Cl :fyyz -0.2343 -0.7068 -0.0068 0.4560 0.5859 0.2433 1.5903
|
|||
|
42 Cl :fzzz -0.2726 -0.7898 0.0000 0.4837 0.7751 -0.2266 1.5988
|
|||
|
43 Cl :g500 0.0303 -0.0183 0.0084 0.0146 -0.0800 -0.0358 0.0302
|
|||
|
44 Cl :g500 0.0605 -0.0366 -0.0000 0.0292 -0.1600 -0.0717 0.0604
|
|||
|
45 Cl :g500 0.0655 -0.0486 0.0068 0.0182 -0.1372 -0.0988 0.0153
|
|||
|
46 Cl :g500 0.0303 -0.0183 -0.0084 0.0146 -0.0800 -0.0358 0.0302
|
|||
|
47 Cl :g500 0.0655 -0.0486 -0.0068 0.0182 -0.1372 -0.0988 0.0153
|
|||
|
48 Cl :g500 0.0395 -0.0255 0.0000 0.0084 -0.0747 -0.0061 0.0065
|
|||
|
|
|||
|
Orbital 15
|
|||
|
11 H :dxx -0.0141
|
|||
|
12 H :dyy 0.0141
|
|||
|
28 Cl :dxx -0.4612
|
|||
|
29 Cl :dyy 0.4612
|
|||
|
31 Cl :dxx 0.8056
|
|||
|
32 Cl :dyy -0.8056
|
|||
|
34 Cl :dxx 0.5143
|
|||
|
35 Cl :dyy -0.5143
|
|||
|
40 Cl :fxxz 0.0224
|
|||
|
41 Cl :fyyz -0.0224
|
|||
|
43 Cl :g500 -0.1497
|
|||
|
45 Cl :g500 -0.1503
|
|||
|
46 Cl :g500 0.1497
|
|||
|
47 Cl :g500 0.1503
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276
|
|||
|
2 H :px 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578
|
|||
|
3 H :px 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086
|
|||
|
4 H :dxz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182
|
|||
|
5 H :dxz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059
|
|||
|
6 H :fxxx 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
|
|||
|
7 H :fxyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
|
|||
|
8 H :fxzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884
|
|||
|
9 Cl :px 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315
|
|||
|
10 Cl :px -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760
|
|||
|
11 Cl :px 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267
|
|||
|
12 Cl :px 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272
|
|||
|
13 Cl :px 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128
|
|||
|
14 Cl :dxz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372
|
|||
|
15 Cl :dxz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936
|
|||
|
16 Cl :dxz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263
|
|||
|
17 Cl :fxxx 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
|
|||
|
18 Cl :fxyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
|
|||
|
19 Cl :fxzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093
|
|||
|
20 Cl :fxxx 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
|
|||
|
21 Cl :fxyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
|
|||
|
22 Cl :fxzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924
|
|||
|
23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
|
|||
|
24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
|
|||
|
25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px -0.0000 -0.5189 2.1963 -0.3472 -0.3466
|
|||
|
2 H :px 0.0000 1.9926 -8.4032 1.3437 1.4529
|
|||
|
3 H :px -0.0000 -1.7946 1.5099 -0.3718 1.6207
|
|||
|
4 H :dxz -0.0000 0.0192 -0.0265 0.0027 -0.1701
|
|||
|
5 H :dxz 0.0000 -0.3154 0.1118 -0.0292 2.0255
|
|||
|
6 H :fxxx -0.0005 -0.1952 0.8310 -0.1283 -0.1233
|
|||
|
7 H :fxyy 0.0016 -0.1952 0.8310 -0.1283 -0.1233
|
|||
|
8 H :fxzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940
|
|||
|
9 Cl :px -0.0000 0.2498 0.2510 0.9828 0.1688
|
|||
|
10 Cl :px -0.0000 0.7573 1.0121 4.5790 0.5279
|
|||
|
11 Cl :px 0.0000 -0.9299 -1.8034 -11.3622 -1.0171
|
|||
|
12 Cl :px 0.0000 1.2895 4.0450 30.8458 1.1460
|
|||
|
13 Cl :px 0.0000 0.0818 -0.7203 -2.6534 -0.3696
|
|||
|
14 Cl :dxz -0.0000 0.4434 -0.2959 0.0686 0.4457
|
|||
|
15 Cl :dxz 0.0000 -0.6622 0.4331 -0.1138 -0.6919
|
|||
|
16 Cl :dxz -0.0000 -1.3943 0.0985 -0.1106 1.2370
|
|||
|
17 Cl :fxxx 0.0217 0.0141 -0.0098 -0.1860 -0.0242
|
|||
|
18 Cl :fxyy -0.0650 0.0141 -0.0098 -0.1860 -0.0242
|
|||
|
19 Cl :fxzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727
|
|||
|
20 Cl :fxxx -0.2167 -0.3189 -0.6620 -4.1927 -0.1437
|
|||
|
21 Cl :fxyy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437
|
|||
|
22 Cl :fxzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211
|
|||
|
23 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166
|
|||
|
24 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166
|
|||
|
25 Cl :g500 -0.0000 0.1083 -0.0739 0.0152 0.1604
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276
|
|||
|
2 H :py 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578
|
|||
|
3 H :py 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086
|
|||
|
4 H :dyz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182
|
|||
|
5 H :dyz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059
|
|||
|
6 H :fxxy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
|
|||
|
7 H :fyyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
|
|||
|
8 H :fyzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884
|
|||
|
9 Cl :py 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315
|
|||
|
10 Cl :py -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760
|
|||
|
11 Cl :py 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267
|
|||
|
12 Cl :py 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272
|
|||
|
13 Cl :py 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128
|
|||
|
14 Cl :dyz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372
|
|||
|
15 Cl :dyz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936
|
|||
|
16 Cl :dyz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263
|
|||
|
17 Cl :fxxy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
|
|||
|
18 Cl :fyyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
|
|||
|
19 Cl :fyzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093
|
|||
|
20 Cl :fxxy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
|
|||
|
21 Cl :fyyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
|
|||
|
22 Cl :fyzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924
|
|||
|
23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
|
|||
|
24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
|
|||
|
25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py -0.0000 -0.5189 2.1963 -0.3472 -0.3466
|
|||
|
2 H :py 0.0000 1.9926 -8.4032 1.3437 1.4529
|
|||
|
3 H :py -0.0000 -1.7946 1.5099 -0.3718 1.6207
|
|||
|
4 H :dyz 0.0000 0.0192 -0.0265 0.0027 -0.1701
|
|||
|
5 H :dyz 0.0000 -0.3154 0.1118 -0.0292 2.0255
|
|||
|
6 H :fxxy 0.0016 -0.1952 0.8310 -0.1283 -0.1233
|
|||
|
7 H :fyyy -0.0005 -0.1952 0.8310 -0.1283 -0.1233
|
|||
|
8 H :fyzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940
|
|||
|
9 Cl :py -0.0000 0.2498 0.2510 0.9828 0.1688
|
|||
|
10 Cl :py -0.0000 0.7573 1.0121 4.5790 0.5279
|
|||
|
11 Cl :py 0.0000 -0.9299 -1.8034 -11.3622 -1.0171
|
|||
|
12 Cl :py 0.0000 1.2895 4.0450 30.8458 1.1460
|
|||
|
13 Cl :py 0.0000 0.0818 -0.7203 -2.6534 -0.3696
|
|||
|
14 Cl :dyz -0.0000 0.4434 -0.2959 0.0686 0.4457
|
|||
|
15 Cl :dyz 0.0000 -0.6622 0.4331 -0.1138 -0.6919
|
|||
|
16 Cl :dyz 0.0000 -1.3943 0.0985 -0.1106 1.2370
|
|||
|
17 Cl :fxxy -0.0650 0.0141 -0.0098 -0.1860 -0.0242
|
|||
|
18 Cl :fyyy 0.0217 0.0141 -0.0098 -0.1860 -0.0242
|
|||
|
19 Cl :fyzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727
|
|||
|
20 Cl :fxxy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437
|
|||
|
21 Cl :fyyy -0.2167 -0.3189 -0.6620 -4.1927 -0.1437
|
|||
|
22 Cl :fyzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211
|
|||
|
23 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166
|
|||
|
24 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166
|
|||
|
25 Cl :g500 0.0000 0.1083 -0.0739 0.0152 0.1604
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy -0.0001 0.0026 0.0325 -0.1422 -0.0000 0.0137 0.0539
|
|||
|
2 H :dxy 0.0045 -0.0281 -0.2055 1.1787 0.0000 -0.0400 -0.3315
|
|||
|
3 H :fxyz -0.0010 -0.0028 0.0202 -0.0031 0.0000 0.0342 0.1436
|
|||
|
4 Cl :dxy 0.1362 -0.9225 0.0544 -0.0215 0.0000 -0.3843 0.0005
|
|||
|
5 Cl :dxy 0.1051 1.6113 -0.0770 0.0370 -0.0000 -2.4565 0.2810
|
|||
|
6 Cl :dxy 0.9736 1.0286 0.0058 -0.2831 0.0000 -0.6021 0.1313
|
|||
|
7 Cl :fxyz 0.0009 0.0007 -0.0952 -0.0432 0.0000 -0.0507 -0.5390
|
|||
|
8 Cl :fxyz -0.0135 0.0448 0.9647 0.6490 -0.0000 0.0195 0.1832
|
|||
|
9 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 -0.2887 0.4205 -0.1407
|
|||
|
10 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 0.2887 0.4205 -0.1407
|
|||
|
11 Cl :g500 -0.0136 -0.3006 0.0141 0.0323 0.0000 0.4571 0.5217
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.0096 0.1226 -1.2437
|
|||
|
2 H :dxy -0.3312 0.2677 0.7644
|
|||
|
3 H :fxyz -0.0231 1.0935 0.1958
|
|||
|
4 Cl :dxy 0.0072 0.0138 -0.3291
|
|||
|
5 Cl :dxy -0.0852 0.1800 1.1441
|
|||
|
6 Cl :dxy 0.0686 -0.0142 -0.1395
|
|||
|
7 Cl :fxyz 1.1450 0.1556 -0.0456
|
|||
|
8 Cl :fxyz -0.7745 0.2320 0.2142
|
|||
|
9 Cl :g500 -0.0446 0.0118 -0.1055
|
|||
|
10 Cl :g500 -0.0446 0.0118 -0.1055
|
|||
|
11 Cl :g500 0.3480 -0.3924 -0.1901
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.41 seconds
|
|||
|
Total wall time used in SIRIUS : 0.37 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.4671133500115161
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.4670758830371255
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.4683177363601203
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.4684096361011143
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.4683661858106234
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.4683685243801392
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.4683697216887595
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.4683694165757970
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.4683693600409811
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -460.4683693755345075
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -460.4683693778448514
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.468369377845
|
|||
|
Final 2-norm of the CC vector function: 1.08406474D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1114531371
|
|||
|
|
|||
|
Total MP2 energy: -460.4671133500
|
|||
|
|
|||
|
Total CC2 energy: -460.4683693778
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4645808077 12.6418868543
|
|||
|
2 0.5129410480 13.9578359339
|
|||
|
3 0.5569271720 15.1547592534
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.003788570166932
|
|||
|
@@ 1 2 -459.955428329854328
|
|||
|
@@ 1 3 -459.911442205876256
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5262
|
|||
|
|
|||
|
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 | 173 | | 0.909969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.037449 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041524 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.038286 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.036826 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.038286 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.036826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9148
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4232 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.688926 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.688926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047624 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197406
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.685918 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.685918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.011893 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.010444 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.011069 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015085 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.015474 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009026 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008756 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.014953 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011137 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.006949 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.015313 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.012764 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009317 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.008082 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.011893 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.010444 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.011069 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015085 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.015474 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009026 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008756 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014953 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011137 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.006949 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.015313 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.012764 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009317 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.008082 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.008040 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.027559 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.008402 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012983 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.011513 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020662 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.016945 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.011252 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.017301 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.007413 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009237 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019101 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019101 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009704 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009704 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.008040 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.027559 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.008402 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012983 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.011513 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020662 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.016945 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.011252 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.017301 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.007413 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009237 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008694 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025733 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.006613 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.009953 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.008609 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011802 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.007072 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.016840 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.009836 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.009994 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.007137 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008140 |
|
|||
|
| 1 2 2 1 | 9 2 2 5 | 167 94 | 61233 | -0.007055 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.027902 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.012446 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.009148 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.015841 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.008565 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.007825 |
|
|||
|
| 1 1 2 2 | 9 3 2 2 | 167 161 | 61300 | -0.006855 |
|
|||
|
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.006604 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.010858 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017370 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.017845 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008694 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025733 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.006613 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.009953 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.027902 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.012446 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.009148 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.015841 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.008609 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011802 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.007072 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.016840 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.009836 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.009994 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.007137 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008140 |
|
|||
|
| 1 3 3 1 | 9 2 2 5 | 189 94 | 90114 | 0.007055 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.017845 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.008565 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.007825 |
|
|||
|
| 1 1 3 3 | 9 3 2 2 | 189 183 | 90203 | 0.006855 |
|
|||
|
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.006604 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.010858 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017370 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.014750 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.007842 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009066 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.014750 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.007842 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009066 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.012216 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.008722 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.008722 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.012216 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197302
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006548
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3853123101 10.4848813119
|
|||
|
2 0.4794690086 13.0470154109
|
|||
|
3 0.4997264578 13.5982486419
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.083057067709262
|
|||
|
@@ 1 2 -459.988900369205055
|
|||
|
@@ 1 3 -459.968642920089849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1972 % / 0.4945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9827
|
|||
|
|
|||
|
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 | 173 | | 0.829022 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.329095 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.274164 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.316541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004725 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.012008 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006450 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.013653 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.012935 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009739 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.006912 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007439 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007119 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004125 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.004891 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.004356 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004022 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.003927 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.003465 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004590 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004772 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005046 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.004623 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004453 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005050 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006854 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006691 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.004173 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.003447 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.008516 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004220 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.004511 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003779 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.005174 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007822 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.003524 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.005464 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009485 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015715 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003516 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005369 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004070 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.006824 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003562 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005947 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004494 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.005215 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.012690 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.013808 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.004974 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.003761 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006270 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.006669 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.003726 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004621 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003830 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003714 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005262 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008402 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006640 |
|
|||
|
| 2 1 2 1 | 1 8 2 5 | 239 180 | (-) 28621 | 0.003351 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003452 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003852 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009485 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015715 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003516 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005369 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004070 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.006824 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003562 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005947 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004494 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.005215 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.012690 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.013808 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.004974 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.003761 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006270 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.006669 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.003726 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004621 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003830 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003714 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005262 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008402 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006640 |
|
|||
|
| 3 1 3 1 | 1 8 2 5 | 285 180 | (-) 40650 | 0.003351 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003452 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003852 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004190 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005835 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.003414 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003714 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004215 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.003702 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006034 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004215 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005262 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006034 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005736 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005736 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004190 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004215 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005262 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006034 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005835 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.003414 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003714 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004215 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.003702 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006034 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005736 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199307
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2663 % / 0.4078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.670006 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.670006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2181 % / 0.6166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.682325 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.682325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018272
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3015160965 8.2046703485
|
|||
|
2 0.4293874750 11.6842275578
|
|||
|
3 0.4767379440 12.9726993611
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.166853281303077
|
|||
|
@@ 2 2 -460.038981902823252
|
|||
|
@@ 2 3 -459.991631433866871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.915547 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.217679 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.232788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.047823 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.038236 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.037461 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.053573 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.043347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196593
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6945 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.270416 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.632873 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.679917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.049196 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.036733 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.703582 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.675823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041584 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.054936 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.038070 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.048644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196723
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036055
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2799245608 7.6171347733
|
|||
|
2 0.4065876743 11.0638134193
|
|||
|
3 0.4681957771 12.7402551759
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.188444817062475
|
|||
|
@@ 2 2 -460.061781703585950
|
|||
|
@@ 2 3 -460.000173600752248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2298 % / 0.6952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.889861 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.284620 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.272865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.020447 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025652 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2533 % / 0.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.339188 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.575259 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.711992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004072 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.005929 |
|
|||
|
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004268 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.005333 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004988 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004441 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007676 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005343 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.009313 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004008 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004988 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004713 |
|
|||
|
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.003942 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011712 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011585 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008578 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004599 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.009377 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006368 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.005950 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007952 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012889 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005774 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.007340 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004864 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006725 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015906 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.006096 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012504 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004476 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005488 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.006330 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005661 |
|
|||
|
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004675 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013553 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.005639 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.007355 |
|
|||
|
| 2 2 1 2 | 5 8 3 1 | 51 223 | (+) 49557 | -0.003863 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009041 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008774 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006656 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005355 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007350 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004990 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006439 |
|
|||
|
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004116 |
|
|||
|
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004534 |
|
|||
|
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | 0.004267 |
|
|||
|
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.004103 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.005999 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.004976 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005434 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004924 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005718 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016202 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006286 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007539 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.013060 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015690 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005757 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006458 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006772 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006728 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010633 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.011128 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004475 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011705 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010565 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005303 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.005352 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.009893 |
|
|||
|
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004406 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007601 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004601 |
|
|||
|
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.004008 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007477 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015389 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005962 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008137 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.006453 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005330 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009487 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006395 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.011869 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004151 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.004765 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005553 |
|
|||
|
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004308 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.005073 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004390 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004430 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005477 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013277 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006514 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006147 |
|
|||
|
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004789 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.004011 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.006453 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005330 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009487 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006395 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.011869 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.004765 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004924 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005718 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007350 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006069 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004601 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004151 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006723 |
|
|||
|
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003948 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007437 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.005265 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.006381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2766 % / 0.7299 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.736037 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.648116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.021331 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.026440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020065
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3015160965 8.2046703485
|
|||
|
2 0.4293874750 11.6842275578
|
|||
|
3 0.4767379440 12.9726993611
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.166853281303133
|
|||
|
@@ 3 2 -460.038981902823252
|
|||
|
@@ 3 3 -459.991631433866928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.915547 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.217679 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.232788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.053573 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.047823 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.038236 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.037461 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.043347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196593
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6945 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.270416 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.632873 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.679917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.036733 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042230 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.049196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.703582 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.675823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041584 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.048644 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.038070 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.054936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196723
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036055
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2799245608 7.6171347733
|
|||
|
2 0.4065876743 11.0638134193
|
|||
|
3 0.4681957771 12.7402551759
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.188444817062475
|
|||
|
@@ 3 2 -460.061781703586007
|
|||
|
@@ 3 3 -460.000173600752248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2298 % / 0.6952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.889861 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.284620 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.272865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025652 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.020447 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2533 % / 0.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.339188 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.575259 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.711992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004072 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.005929 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.006453 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005330 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009487 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006395 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.011869 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.004765 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004924 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005718 |
|
|||
|
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004268 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004988 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.005333 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004441 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007676 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005343 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.009313 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004008 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004988 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006069 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004713 |
|
|||
|
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.003942 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016202 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006286 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007539 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012889 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.007340 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006725 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013277 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006514 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006147 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.009893 |
|
|||
|
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004406 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007601 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004601 |
|
|||
|
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.004008 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015906 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.006096 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012504 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004476 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005488 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.006330 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005661 |
|
|||
|
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004675 |
|
|||
|
| 3 2 1 2 | 23 15 5 2 | 115 253 | (+) 56311 | -0.003863 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.004765 |
|
|||
|
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004789 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004990 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006439 |
|
|||
|
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004116 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.004011 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004390 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011712 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011585 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008578 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004599 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005355 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.005999 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.004976 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005434 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015690 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006458 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006728 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.009377 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006368 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.005950 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010633 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.011128 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004475 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011705 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010565 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005303 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.005352 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015389 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008137 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013553 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.005639 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.007355 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009041 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008774 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006656 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.006453 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005330 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009487 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006395 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.011869 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004151 |
|
|||
|
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004534 |
|
|||
|
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | 0.004267 |
|
|||
|
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.004103 |
|
|||
|
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004308 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.005073 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005477 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004924 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005718 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004601 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004151 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.013060 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007952 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007477 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003948 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007350 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007437 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005553 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.005265 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006723 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007350 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.006381 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005757 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005774 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004430 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006772 |
|
|||
|
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004864 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2766 % / 0.7299 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.736037 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.648116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.021331 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.026440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020065
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5129410108 13.9578349228
|
|||
|
2 0.5160693257 14.0429607008
|
|||
|
3 0.5536134783 15.0645890631
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.955428367012246
|
|||
|
@@ 4 2 -459.952300052136991
|
|||
|
@@ 4 3 -459.914755899497663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9181 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.687143 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.687133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050581 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044419 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044419 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196894
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.683710 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.683710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041800 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041800 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041800 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2812 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9817
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.681056 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.681048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007979 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007979 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010385 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009112 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010385 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009112 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008370 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011839 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.006848 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027869 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.009852 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012452 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027869 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012452 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.007162 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.009154 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | -0.006942 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015687 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.009154 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015687 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027870 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.009154 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012453 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015687 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008370 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011839 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.007162 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.006848 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027870 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.009154 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.009852 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | 0.006942 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012453 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015687 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009116 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.007777 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.006742 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010765 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007306 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007306 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.009116 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009117 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.007777 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.007777 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.009116 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.007777 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.006742 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010765 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007306 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.006742 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.006742 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010765 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010765 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007306 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008986 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.014392 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014532 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.014764 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009181 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.007885 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008986 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.015003 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.008804 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010784 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012380 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.007077 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014103 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009344 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.007528 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.006711 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012141 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010354 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014638 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007797 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008502 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.027446 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009778 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.008270 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013596 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012141 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008148 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008863 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.006960 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014638 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007796 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008986 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008502 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011608 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.010292 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.010788 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014638 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007797 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.018336 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009778 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011640 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012141 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009264 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.007801 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012141 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008501 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008501 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.014392 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014532 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.014764 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009181 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.007885 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008986 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.008270 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013597 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012142 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008148 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.015003 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.008804 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010784 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012380 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009264 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.007801 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012142 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012141 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010355 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.018336 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009777 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008863 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.006961 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011609 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.010292 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.010788 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014638 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007797 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011640 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012142 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.027447 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009777 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.007077 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014103 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009344 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.007528 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.006711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197262
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006596
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4997259887 13.5982358770
|
|||
|
2 0.5172741344 14.0757452128
|
|||
|
3 0.5297848811 14.4161799486
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.968643389190106
|
|||
|
@@ 4 2 -459.951095243452130
|
|||
|
@@ 4 3 -459.938584496730243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2181 % / 0.6166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.682323 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.682323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019285 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0385 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2288 % / 0.7327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1492
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.691513 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.691520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024291 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1755 % / 0.5302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.676308 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.676307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003805 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003482 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003804 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005058 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004411 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003483 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005058 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004410 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003980 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008088 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004792 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005513 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012925 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006024 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003761 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004576 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004026 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007112 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005513 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012925 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004025 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006024 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007112 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003980 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008088 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003761 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004576 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004792 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004799 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003425 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004627 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003425 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.004948 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003915 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.003423 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004469 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.004947 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004512 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003915 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.003424 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.003459 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.005300 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003597 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004627 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.003459 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.005907 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.005300 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004036 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003597 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004799 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.008066 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006601 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004171 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006540 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006890 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007194 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006908 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003858 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004475 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003905 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.003821 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004406 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004050 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006928 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004102 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004309 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004934 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003630 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005731 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003538 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005328 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004479 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.003770 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004713 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.013167 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | -0.003834 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006119 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004245 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004040 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004443 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003425 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004245 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006962 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005533 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004979 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005137 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006238 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007185 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003849 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008848 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.003988 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003961 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.004114 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005625 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.005980 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004171 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004249 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004719 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.008065 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006601 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004170 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006541 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006889 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007193 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006908 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003859 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004475 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003905 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.003821 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004406 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006119 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004245 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004050 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006929 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004103 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004309 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004934 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003630 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005731 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004172 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.003770 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006962 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008847 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.003988 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004040 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004444 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003424 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005533 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004979 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005137 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006238 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007185 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003849 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005625 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.005980 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.013166 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | -0.003833 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003537 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003961 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005329 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.004114 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003360
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4683693778448514
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.4775674858834122
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.4822585491771179
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.4822351123268049
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.4822117920010669
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.4822228117035365
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.4822228042502275
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.482222804250
|
|||
|
Final 2-norm of the CC vector function: 6.54221515D-05
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1114531371
|
|||
|
|
|||
|
Total RSTAR energy: -460.4683693778
|
|||
|
|
|||
|
Total CCSD energy: -460.4822228043
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
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 0.4615925981 12.5605735356
|
|||
|
2 0.5098407780 13.8734732966
|
|||
|
3 0.5521903374 15.0258634291
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.020630206140822
|
|||
|
@@ 1 2 -459.972382026230150
|
|||
|
@@ 1 3 -459.930032466810360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6790
|
|||
|
|
|||
|
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 | 173 | | 0.898295 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.043586 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051247 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.043859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9019
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195583
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.684540 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.684540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052654 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2566 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.680898 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.680898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.015258 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013015 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.013963 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.016305 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016234 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.010062 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009038 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.014681 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.010791 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.016771 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013933 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.007893 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009692 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.010246 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.015258 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013015 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.013963 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.016305 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016234 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.010062 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009038 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014681 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.010791 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.016771 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013933 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.007893 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009692 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.010246 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.009663 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.032656 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013230 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010944 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.021815 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.019608 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.013609 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020930 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008536 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009866 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020313 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020313 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009747 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009747 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.009663 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.032656 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013230 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010944 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.021815 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.019608 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.013609 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020930 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008536 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009866 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008769 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031012 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009139 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012765 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008863 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009387 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.012140 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.014507 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.010243 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018441 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.012581 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012401 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008990 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.032159 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.015990 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010583 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019004 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011178 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.013234 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.009953 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.009287 |
|
|||
|
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.008898 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.011701 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.020954 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021005 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008769 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031012 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009139 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012765 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008863 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009387 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.032159 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.015990 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010583 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019004 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.012140 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.014507 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.010243 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018441 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.012581 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012401 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008990 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021005 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011178 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.013234 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.009953 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.009287 |
|
|||
|
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.008898 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.011701 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.020954 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020778 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011933 |
|
|||
|
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.008204 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012706 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020778 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011933 |
|
|||
|
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.008204 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012706 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016560 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008588 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008588 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012003 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012003 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007739
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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 0.3820070290 10.3949400364
|
|||
|
2 0.4776793597 12.9983165863
|
|||
|
3 0.4973606167 13.5338708326
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.100215775273000
|
|||
|
@@ 1 2 -460.004543444538399
|
|||
|
@@ 1 3 -459.984862187526687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0837 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1967 % / 0.7196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3988
|
|||
|
|
|||
|
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 | 173 | | 0.824963 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.331792 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.276797 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.319691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004698 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.013137 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005650 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015667 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.015372 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.008982 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.009054 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.008935 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004178 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006898 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004738 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004367 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.006465 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006164 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004370 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004697 |
|
|||
|
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.003846 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.005519 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004216 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005232 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.006565 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007262 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005538 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004836 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005634 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007758 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006284 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006106 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010055 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005408 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005818 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004587 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006090 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009489 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004197 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006350 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008256 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016746 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006652 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004288 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008467 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007356 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005422 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006540 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013199 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.014586 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.007763 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.003912 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006175 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.006907 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004115 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004629 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005260 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005563 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008311 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006803 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003945 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008256 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016746 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006652 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004288 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008467 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007356 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005422 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006540 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013199 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.014586 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.007763 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.003912 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006175 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.006907 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004115 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004629 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005260 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005563 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008311 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006803 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003945 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004684 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008076 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005312 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005018 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004069 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.003939 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004545 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.005984 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006735 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004482 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004545 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005563 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006735 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008009 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004494 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004998 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008009 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.004998 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004684 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004545 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005563 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006735 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008076 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005312 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005018 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004069 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.003939 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004545 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.005984 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006735 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004482 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008009 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.004998 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008009 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004494 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1737 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2896 % / 0.5367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.662316 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.662316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.030471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9372
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5339 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 0.8176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.678126 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.678126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.037987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198981
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020166
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.2988472525 8.1320474081
|
|||
|
2 0.4267411980 11.6122186975
|
|||
|
3 0.4749016880 12.9227322935
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.183375551740482
|
|||
|
@@ 2 2 -460.055481606233172
|
|||
|
@@ 2 3 -460.007321116274568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3812 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5443
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.902282 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.230788 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.239283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.044438 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.057685 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.046017 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.055697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.287931 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.608254 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.687916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057247 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.043249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.712680 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.658339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041380 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058682 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.052432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040222
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.2778367407 7.5603222987
|
|||
|
2 0.4045934530 11.0095478990
|
|||
|
3 0.4666875851 12.6992151830
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.204386063556854
|
|||
|
@@ 2 2 -460.077629351230541
|
|||
|
@@ 2 3 -460.015535219194192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1993 % / 0.9623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.882337 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.293968 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.278156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024607 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.027386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2267 % / 0.8535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.348731 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.558434 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.719721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005322 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007009 |
|
|||
|
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | -0.004186 |
|
|||
|
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004324 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.005967 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004883 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008763 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.004842 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.010620 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005047 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006347 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005243 |
|
|||
|
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.004273 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009463 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011956 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007937 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004697 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.011654 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006073 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.007762 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004638 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006067 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012163 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005266 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.006797 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006732 |
|
|||
|
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004160 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015051 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007774 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.011070 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004973 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004966 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007400 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007894 |
|
|||
|
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004977 |
|
|||
|
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004805 |
|
|||
|
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004646 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016085 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007044 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008395 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005217 |
|
|||
|
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004701 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008283 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007552 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007134 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005870 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008230 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004384 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006954 |
|
|||
|
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004481 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004459 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.005822 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005228 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005426 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006290 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007614 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004707 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016039 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005173 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008310 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012193 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015678 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004611 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005972 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006516 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007131 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.008525 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.013017 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.006005 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011594 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012760 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005421 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007395 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.012451 |
|
|||
|
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004292 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009854 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006636 |
|
|||
|
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.004792 |
|
|||
|
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004445 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006747 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017134 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005378 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009003 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005217 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.006686 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005018 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010686 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006013 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013748 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005600 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005794 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005250 |
|
|||
|
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004406 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004537 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004463 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004370 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005529 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013813 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006052 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006522 |
|
|||
|
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004160 |
|
|||
|
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004718 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.005513 |
|
|||
|
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004311 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.006686 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005018 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010686 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006013 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013748 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005794 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006290 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007614 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008230 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007001 |
|
|||
|
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.004196 |
|
|||
|
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | 0.004198 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004638 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006636 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005600 |
|
|||
|
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004445 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007364 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004678 |
|
|||
|
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004160 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005217 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008495 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.005557 |
|
|||
|
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.004158 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.007077 |
|
|||
|
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004160 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8361 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2435 % / 0.9204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2151
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.743852 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.635827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021577
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.2988472525 8.1320474081
|
|||
|
2 0.4267411980 11.6122186975
|
|||
|
3 0.4749016880 12.9227322935
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.183375551740312
|
|||
|
@@ 3 2 -460.055481606233116
|
|||
|
@@ 3 3 -460.007321116274511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3812 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5443
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.902282 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.230788 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.239283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.044438 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.055697 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.057685 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.046017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.287931 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.608254 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.687916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.043249 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.712680 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.658339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041380 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.052432 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040222
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.2778367407 7.5603222987
|
|||
|
2 0.4045934530 11.0095478990
|
|||
|
3 0.4666875851 12.6992151830
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.204386063556683
|
|||
|
@@ 3 2 -460.077629351230428
|
|||
|
@@ 3 3 -460.015535219194192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1993 % / 0.9623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.882337 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.293968 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.278156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.027386 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2267 % / 0.8535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.348731 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.558434 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.719721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005322 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007009 |
|
|||
|
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | -0.004186 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.006686 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005018 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010686 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006013 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013748 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005794 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006290 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007614 |
|
|||
|
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004324 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004883 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.005967 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008763 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.004842 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.010620 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005047 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006347 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007001 |
|
|||
|
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.004196 |
|
|||
|
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | 0.004198 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005243 |
|
|||
|
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.004273 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016039 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005173 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008310 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012163 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.006797 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006732 |
|
|||
|
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004160 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013813 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006052 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006522 |
|
|||
|
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004160 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.012451 |
|
|||
|
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004292 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009854 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006636 |
|
|||
|
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.004792 |
|
|||
|
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004445 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015051 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007774 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.011070 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004973 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004966 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007400 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007894 |
|
|||
|
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004977 |
|
|||
|
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004805 |
|
|||
|
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004646 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005794 |
|
|||
|
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004718 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004384 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006954 |
|
|||
|
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004481 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.005513 |
|
|||
|
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004311 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004463 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009463 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011956 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007937 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004697 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005870 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004459 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.005822 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005228 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005426 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015678 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005972 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007131 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.011654 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006073 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.007762 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004638 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.008525 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.013017 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.006005 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011594 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012760 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005421 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007395 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017134 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009003 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005217 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016085 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007044 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008395 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005217 |
|
|||
|
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004701 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008283 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007552 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007134 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.006686 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005018 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010686 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006013 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013748 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005600 |
|
|||
|
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004406 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004537 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005529 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006290 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007614 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004707 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004638 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006636 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005600 |
|
|||
|
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004445 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005217 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012193 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006067 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006747 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008230 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008495 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005250 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.005557 |
|
|||
|
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.004158 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007364 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008230 |
|
|||
|
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004160 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.007077 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004611 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005266 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004370 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006516 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005378 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004678 |
|
|||
|
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004160 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8361 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2435 % / 0.9204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2151
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.743852 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.635827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021577
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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 0.5098405346 13.8734666722
|
|||
|
2 0.5128420370 13.9551417075
|
|||
|
3 0.5479583877 14.9107062177
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.972382269672607
|
|||
|
@@ 4 2 -459.969380767262578
|
|||
|
@@ 4 3 -459.934264416591304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.682375 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.682375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057506 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.047474 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.047474 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195894
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.678200 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.678200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.044548 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044548 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044548 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.044548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9446
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.674169 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.674170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007955 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007955 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009899 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010776 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009899 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010776 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011615 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014421 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.009757 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033102 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012528 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016298 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033102 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016298 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008013 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011750 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019015 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011750 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019015 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033102 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011750 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016298 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019015 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011615 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014421 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008013 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.009757 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033102 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011750 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012528 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016298 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019015 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.014960 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011042 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010500 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.009185 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011717 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.014960 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.014960 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011042 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011042 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010500 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010500 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.014960 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011042 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010500 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.009185 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011717 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.009185 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.009185 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011717 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011717 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012113 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.013836 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.013703 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.014990 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008641 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009361 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009556 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012113 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.016148 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.010116 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010526 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013743 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014223 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009309 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008216 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017031 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011520 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021131 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012063 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.008641 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.010044 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.034297 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008892 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011056 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016052 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017031 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011531 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008807 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021131 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012063 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.008641 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012113 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.010044 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.008304 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015360 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.013410 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.013929 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021131 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012063 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.018471 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008892 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011582 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017031 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017031 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.010044 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.008304 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.010044 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.013836 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.013703 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.014990 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.008641 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009361 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009556 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012113 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011056 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016052 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017031 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011531 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.016148 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.010116 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010526 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013743 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017031 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017031 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011520 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.018471 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008892 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008807 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015359 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.013410 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.013929 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021131 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012063 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011582 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017031 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.034297 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008892 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014223 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009309 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008216 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007929
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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 0.4973596879 13.5338455572
|
|||
|
2 0.5135124230 13.9733838395
|
|||
|
3 0.5257802688 14.3072089037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.984863116379472
|
|||
|
@@ 4 2 -459.968710381227424
|
|||
|
@@ 4 3 -459.956442535472547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 0.8176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.678129 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.678129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021009 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198981
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2096 % / 0.9972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.689142 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.689142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027648 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.7740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.672213 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.672214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005357 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005406 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005357 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005406 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004833 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008704 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005906 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005211 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016492 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008216 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004152 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003997 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005167 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005493 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008995 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004327 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005211 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016492 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005493 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008216 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008995 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004152 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004327 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004833 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008704 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003997 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005167 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005906 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005234 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004698 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.008585 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005871 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005991 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.008585 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004871 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005871 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005991 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004907 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.005965 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003926 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004698 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004907 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.005636 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.005965 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004267 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003926 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005234 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007512 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006496 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004350 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005715 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006767 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006694 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007243 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004455 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004777 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004743 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006040 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007839 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004940 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004988 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006631 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004803 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004600 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005691 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016272 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007127 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005766 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004013 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004256 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004695 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005036 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005564 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007712 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006797 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006893 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006283 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010854 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005971 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009437 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004098 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003887 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005866 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008625 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005036 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005691 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007512 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006496 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004350 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005715 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006767 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006694 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007243 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004455 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004777 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004743 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006040 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007127 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005766 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004013 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007839 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004940 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004988 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006631 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005564 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009436 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004098 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004256 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004695 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007712 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006797 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006893 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006283 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010854 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005971 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005866 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008625 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016272 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003887 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004803 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9535
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003867
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4822228042502275
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.4930807541148283
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.4934457882195034
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.4936239463862080
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.4936321295752464
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.4936279151056624
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.4936280914835152
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.4936282283957780
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.4936281894667331
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -460.4936281928930839
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.493628192893
|
|||
|
Final 2-norm of the CC vector function: 3.11720121D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1114531371
|
|||
|
|
|||
|
Total RSTAR energy: -460.4822228043
|
|||
|
|
|||
|
Total CC3 energy: -460.4936281929
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
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= 0.552190
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4589824892 12.4895488587
|
|||
|
2 0.5076243225 13.8131604745
|
|||
|
3 0.5509209508 14.9913216611
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.034645703712840
|
|||
|
@@ 1 2 -459.986003870369927
|
|||
|
@@ 1 3 -459.942707242110941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1877
|
|||
|
|
|||
|
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 | 173 | | 0.895730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051679 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.059086 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9006
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8313 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.682316 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.682316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059501 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195787
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5971 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4029 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.678835 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.678835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016946 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.014502 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015235 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.020316 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.018372 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011291 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009646 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.017632 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012057 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.019479 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015391 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008654 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010485 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.011017 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016946 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.014502 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015235 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.020316 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.018372 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011291 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009646 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.017632 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012057 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.019479 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015391 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008654 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010485 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.011017 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.010888 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.037333 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013396 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012442 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024116 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.020742 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014040 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.021715 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008731 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.010016 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024418 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024418 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010561 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010561 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.010888 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.037333 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013396 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012442 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024116 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.020742 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014040 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.021715 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008731 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.010016 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008846 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033473 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009570 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013167 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009224 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010153 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013458 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.016023 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.011150 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019817 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013266 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012768 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008530 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010085 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034888 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016671 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011843 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019737 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.010145 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.014675 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015946 |
|
|||
|
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.008871 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.011662 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010834 |
|
|||
|
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.009583 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012375 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021917 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021794 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008846 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033473 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009570 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013167 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009224 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010153 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034888 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016671 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011843 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019737 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013458 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.016023 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.011150 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019817 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013266 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012768 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008530 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010085 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021794 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.010145 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.014675 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015946 |
|
|||
|
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.008871 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.011662 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010834 |
|
|||
|
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.009583 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012375 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021917 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022457 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012506 |
|
|||
|
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009285 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013066 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022457 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012506 |
|
|||
|
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009285 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013066 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017164 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010013 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010013 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012462 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012462 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195547
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008393
|
|||
|
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= 0.550921
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458983 12.489572
|
|||
|
2 0.507625 13.813173
|
|||
|
3 0.550922 14.991344
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.942706404083253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1877
|
|||
|
|
|||
|
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 | 173 | | 0.895730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051679 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.059086 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9006
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8313 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.682317 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.682317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059501 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195787
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5970 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.678836 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.678836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016946 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.014502 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015235 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.020316 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.018372 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011291 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009646 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.017632 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012057 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.019479 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015391 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008654 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010485 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.011017 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016946 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.014502 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015235 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.020316 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.018372 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011291 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009646 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.017632 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012057 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.019479 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015391 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008654 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010485 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.011017 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.010887 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.037333 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013396 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012442 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024116 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.020742 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014040 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.021715 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008731 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.010016 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024418 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024418 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010561 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010561 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.010887 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.037333 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013396 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012442 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024116 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.020742 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014040 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.021715 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008731 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.010016 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008846 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033473 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009570 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013167 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009224 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010153 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013458 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.016023 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.011150 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019817 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013266 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012768 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008530 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010085 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034888 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016671 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011843 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019737 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.010145 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.014675 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015946 |
|
|||
|
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.008871 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.011662 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010834 |
|
|||
|
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.009583 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012375 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021917 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021794 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008846 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033473 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009570 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013167 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009224 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010153 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034888 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016671 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011843 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019737 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013458 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.016023 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.011150 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019817 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013266 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012768 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008530 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010085 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021794 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.010145 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.014675 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015946 |
|
|||
|
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.008871 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.011662 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010834 |
|
|||
|
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.009583 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012375 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021917 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022457 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012506 |
|
|||
|
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009285 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013066 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022457 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012506 |
|
|||
|
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009285 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013066 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017164 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010013 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010013 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012462 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012462 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195547
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008393
|
|||
|
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= 0.507625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459046 12.491268
|
|||
|
2 0.507679 13.814650
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.985949114651476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1955
|
|||
|
|
|||
|
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 | 173 | | 0.895834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051521 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058958 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9007
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194550
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8443 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.682364 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.682364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059359 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195800
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040771
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.459046
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459113 12.493113
|
|||
|
|
|||
|
Converged root to diff. -0.000068 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.034514723844097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6450 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2041
|
|||
|
|
|||
|
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 | 173 | | 0.895939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051354 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058814 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9007
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194571
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046282
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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= 0.497361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3815584100 10.3827324943
|
|||
|
2 0.4767802996 12.9738519154
|
|||
|
3 0.4957572361 13.4902406268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.112069782847129
|
|||
|
@@ 1 2 -460.016847893319948
|
|||
|
@@ 1 3 -459.997870956777206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8911 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2413 % / 0.8676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4435
|
|||
|
|
|||
|
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 | 173 | | 0.825543 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.330448 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.274758 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.318269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 |
|
|||
|
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3677 % / 0.6293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.663134 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.663134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9385
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7513 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2456 % / 1.0031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.679501 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.679501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.044957 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022349
|
|||
|
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= 0.495757
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381558 10.382715
|
|||
|
2 0.476780 12.973835
|
|||
|
3 0.495756 13.490220
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.997871728294513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8911 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2413 % / 0.8676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4435
|
|||
|
|
|||
|
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 | 173 | | 0.825543 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.330448 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.274758 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.318269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 |
|
|||
|
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3677 % / 0.6293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.663134 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.663134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9385
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7513 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2456 % / 1.0031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.679501 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.679501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.044957 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022349
|
|||
|
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= 0.476780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381550 10.382510
|
|||
|
2 0.476794 12.974215
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -460.016834539682748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8911 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2413 % / 0.8676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4435
|
|||
|
|
|||
|
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 | 173 | | 0.825543 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.330448 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.274758 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.318269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 |
|
|||
|
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3671 % / 0.6287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9710
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.663140 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.663140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9385
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019958
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.381550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381650 10.385224
|
|||
|
|
|||
|
Converged root to diff. -0.000100 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.111978235882930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2393 % / 0.8615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4786
|
|||
|
|
|||
|
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 | 173 | | 0.825607 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.330424 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.274733 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.318278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004911 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014847 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006204 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017305 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017016 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009860 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010033 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009524 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004427 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007316 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004952 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007034 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006696 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004677 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005108 |
|
|||
|
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004198 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006044 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004454 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005626 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007152 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007898 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006109 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005043 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005750 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008836 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007098 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006802 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010441 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005691 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006309 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004804 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006609 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010192 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004372 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006688 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009189 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018656 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006937 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008863 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008009 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005939 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007273 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015713 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017233 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009101 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004245 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006751 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007531 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004227 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005101 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006023 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006025 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009178 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007546 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009189 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018656 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006937 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008863 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008009 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005939 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007273 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015713 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017233 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009101 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004245 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006751 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007531 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004227 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005101 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006023 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006025 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009178 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007546 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004923 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008962 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005592 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006053 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004800 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004614 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005060 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006329 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007283 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004566 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005060 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006025 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007283 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009797 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005208 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005154 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009797 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005154 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004923 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005060 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006025 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007283 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008962 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005592 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006053 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004800 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004614 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005060 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006329 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007283 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004566 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009797 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005154 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009797 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005208 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198896
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004197
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.474902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2956050525 8.0438226580
|
|||
|
2 0.4243201890 11.5463396900
|
|||
|
3 0.4722452838 12.8504478587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.198023140393786
|
|||
|
@@ 2 2 -460.069308003927915
|
|||
|
@@ 2 3 -460.021382909097440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.896365 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.230957 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.239093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048639 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070410 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048566 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053420 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064588 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.285246 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.604453 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.686014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065346 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.712173 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.651972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.050199 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066265 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.044844 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044668
|
|||
|
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= 0.472245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295608 8.043891
|
|||
|
2 0.424322 11.546378
|
|||
|
3 0.472246 12.850480
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.021381736443573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.896369 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.230949 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.239093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048639 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070410 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048566 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053421 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064589 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.285233 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.604462 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.686011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065346 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.712163 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.651983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.050199 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066266 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.044844 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060271 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044668
|
|||
|
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= 0.424322
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295685 8.046001
|
|||
|
2 0.424380 11.547967
|
|||
|
|
|||
|
Converged root to diff. -0.000058 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.069248198938624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.896533 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.230868 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.239052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048572 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070145 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048420 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053297 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064353 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8191 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.285188 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.604573 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.686075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065166 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194750
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045523
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295685
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295882 8.051346
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295881 8.051341
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.197746862030101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3893 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.896899 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.230729 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.239004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048409 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.069468 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048068 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.052977 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.063811 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.048784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194308
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047374
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.466688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2757650044 7.5039474861
|
|||
|
2 0.4030690377 10.9680664490
|
|||
|
3 0.4645154765 12.6401091034
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.217863188503486
|
|||
|
@@ 2 2 -460.090559155154494
|
|||
|
@@ 2 3 -460.029112716360316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2521 % / 1.1841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.881587 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.292527 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.278060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.030132 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024777 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198559
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.346003 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.560278 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.718228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007896 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006822 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005340 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005188 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006507 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005712 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012202 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014709 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009530 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005169 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012955 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006620 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008458 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005131 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007560 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014846 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006277 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008121 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007309 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018518 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009507 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013275 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005584 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005832 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008447 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008599 |
|
|||
|
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005320 |
|
|||
|
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005055 |
|
|||
|
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018272 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007726 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008856 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005390 |
|
|||
|
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004830 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009921 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008811 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008083 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006684 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009471 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005184 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007568 |
|
|||
|
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004803 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004968 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006321 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005725 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005947 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006510 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007839 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004854 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019334 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006275 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008871 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015737 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019680 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005825 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007511 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007187 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007831 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010888 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015975 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007225 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013684 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014719 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005887 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007939 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013935 |
|
|||
|
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004682 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010669 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007228 |
|
|||
|
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005017 |
|
|||
|
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004667 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.008010 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020193 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005792 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009690 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005390 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007236 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005392 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011605 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006461 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014802 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006023 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006420 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005853 |
|
|||
|
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004926 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004959 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004823 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004836 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006067 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016066 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006948 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006920 |
|
|||
|
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005006 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006020 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007236 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005392 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011605 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006461 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014802 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006420 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006510 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007839 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009471 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008049 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005131 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007228 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006023 |
|
|||
|
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004667 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008240 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004987 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005390 |
|
|||
|
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004742 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009606 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006379 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.008000 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.743536 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.634198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025949 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024284
|
|||
|
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= 0.464515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275764 7.503917
|
|||
|
2 0.403067 10.968015
|
|||
|
3 0.464513 12.640055
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.029114720455539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2521 % / 1.1842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.881592 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.292517 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.278060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.030133 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024777 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198559
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.345989 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.560290 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.718225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007896 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006822 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005340 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005188 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006507 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005712 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012201 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014708 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009529 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005169 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012955 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006620 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008458 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005131 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007560 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014847 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006277 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008121 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007309 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018518 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009507 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013275 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005584 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005832 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008447 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008599 |
|
|||
|
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005320 |
|
|||
|
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005055 |
|
|||
|
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018272 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007726 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008856 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005390 |
|
|||
|
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004830 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009921 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008811 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008083 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006683 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009470 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005184 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007568 |
|
|||
|
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004803 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004968 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006321 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005725 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005947 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006510 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007839 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004854 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019333 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006275 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008871 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015737 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019680 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005825 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007511 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007187 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007831 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010888 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015975 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007225 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013684 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014719 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005887 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007939 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013935 |
|
|||
|
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004682 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010669 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007228 |
|
|||
|
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005017 |
|
|||
|
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004667 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.008010 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020192 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005792 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009690 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005390 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007236 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005392 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011605 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006461 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014802 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006023 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006420 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005853 |
|
|||
|
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004926 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004959 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004823 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004836 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006067 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016066 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006947 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006921 |
|
|||
|
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005006 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006020 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007236 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005392 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011605 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006461 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014802 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006420 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006510 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007839 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009470 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008049 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005131 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007228 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006023 |
|
|||
|
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004667 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008240 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004987 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005390 |
|
|||
|
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004742 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009606 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006379 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.008000 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.743529 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.634208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025949 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024284
|
|||
|
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= 0.403067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275842 7.506043
|
|||
|
2 0.403121 10.969475
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.090507395206373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 1.1785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.881689 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.292448 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.278007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.029981 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024706 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198566
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2927 % / 1.0437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.345930 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.560363 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.718249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005905 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007876 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006802 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005327 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009364 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005164 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011434 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005187 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006505 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005698 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012102 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014630 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009483 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005159 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012932 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006604 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008450 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005123 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007509 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014767 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006242 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008080 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007302 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018413 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009466 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013205 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005561 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005806 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008426 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008583 |
|
|||
|
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005314 |
|
|||
|
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005054 |
|
|||
|
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018210 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007710 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008850 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005386 |
|
|||
|
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004828 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009876 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008781 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008061 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006665 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009442 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005157 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007551 |
|
|||
|
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004797 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004958 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006314 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005717 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005937 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006508 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007836 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004851 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019210 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006235 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008859 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015608 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019540 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005782 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007462 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007174 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007818 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010823 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015898 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007198 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013630 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014679 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005881 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007934 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013902 |
|
|||
|
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004669 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010655 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007217 |
|
|||
|
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005015 |
|
|||
|
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004663 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007967 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020107 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005786 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009679 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005386 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007220 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005386 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011590 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006452 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014781 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006016 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006407 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005838 |
|
|||
|
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004917 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004950 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004814 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004826 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006057 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016002 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006915 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006917 |
|
|||
|
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005003 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006010 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007220 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005386 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011590 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006452 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014781 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006407 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006508 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007836 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009442 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008026 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005123 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007217 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006016 |
|
|||
|
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004663 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008219 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004981 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005386 |
|
|||
|
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004719 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009581 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006358 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.007977 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004624
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.275842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275997 7.510249
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.275997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275997 7.510251
|
|||
|
|
|||
|
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 -460.217631552811554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5842 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2480 % / 1.1678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.881847 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.292362 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.277951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.029680 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024559 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023797
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.474902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2956050525 8.0438226580
|
|||
|
2 0.4243201890 11.5463396900
|
|||
|
3 0.4722452838 12.8504478587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.198023140393673
|
|||
|
@@ 3 2 -460.069308003927972
|
|||
|
@@ 3 3 -460.021382909097269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.896365 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.230957 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.239093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048639 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064588 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070410 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048566 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053420 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.285246 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.604453 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.686014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050359 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.712173 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.651972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.050199 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060272 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.044844 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044668
|
|||
|
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= 0.472245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295608 8.043891
|
|||
|
2 0.424322 11.546378
|
|||
|
3 0.472246 12.850480
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.021381736443800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.896369 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.230949 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.239093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048639 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064589 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070410 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048566 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053421 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.285233 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.604462 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.686011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050360 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.712163 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.651983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.050199 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060271 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.044844 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044668
|
|||
|
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= 0.424322
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295685 8.046001
|
|||
|
2 0.424380 11.547967
|
|||
|
|
|||
|
Converged root to diff. -0.000058 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.069248198938510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.896533 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.230868 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.239052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048572 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064353 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070145 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048420 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053297 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8191 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.285188 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.604573 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.686075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050190 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194750
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045523
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295685
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295882 8.051346
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295881 8.051341
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.197746862029987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3893 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.896899 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.230729 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.239004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048409 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.063811 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.069468 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048068 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.052977 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.048784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194308
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047374
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.466688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2757650044 7.5039474861
|
|||
|
2 0.4030690377 10.9680664490
|
|||
|
3 0.4645154765 12.6401091034
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.217863188503600
|
|||
|
@@ 3 2 -460.090559155154551
|
|||
|
@@ 3 3 -460.029112716360260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2521 % / 1.1841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.881587 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.292527 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.278060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032160 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.030132 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198559
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.346003 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.560278 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.718228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007896 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007236 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005392 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011605 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006461 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014802 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006420 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006510 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007839 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005340 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006822 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005188 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006507 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008049 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005712 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019334 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006275 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008871 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014846 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008121 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007309 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016066 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006948 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006920 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013935 |
|
|||
|
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004682 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010669 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007228 |
|
|||
|
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005017 |
|
|||
|
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004667 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018518 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009507 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013275 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005584 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005832 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008447 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008599 |
|
|||
|
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005320 |
|
|||
|
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005055 |
|
|||
|
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006420 |
|
|||
|
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005006 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005184 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007568 |
|
|||
|
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004803 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006020 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004823 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012202 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014709 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009530 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005169 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006684 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004968 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006321 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005725 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005947 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019680 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007511 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007831 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012955 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006620 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008458 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005131 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010888 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015975 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007225 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013684 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014719 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005887 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007939 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020193 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009690 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005390 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018272 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007726 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008856 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005390 |
|
|||
|
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004830 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009921 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008811 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008083 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007236 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005392 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011605 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006461 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014802 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006023 |
|
|||
|
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004926 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004959 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006067 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006510 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007839 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004854 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005131 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007228 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006023 |
|
|||
|
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004667 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005390 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015737 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007560 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.008010 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004742 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009471 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009606 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005853 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006379 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008240 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009471 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.008000 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005825 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006277 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004836 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007187 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005792 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004987 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.743536 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.634198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025949 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024284
|
|||
|
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= 0.464515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275764 7.503917
|
|||
|
2 0.403067 10.968015
|
|||
|
3 0.464513 12.640055
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.029114720455539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2521 % / 1.1842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.881592 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.292517 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.278060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032161 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.030133 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198559
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.345989 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.560290 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.718225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007896 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007236 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005392 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011605 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006461 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014802 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006420 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006510 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007839 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005340 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006822 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005188 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006507 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008049 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005712 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019333 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006275 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008871 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014847 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008121 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007309 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016066 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006947 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006921 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013935 |
|
|||
|
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004682 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010669 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007228 |
|
|||
|
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005017 |
|
|||
|
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004667 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018518 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009507 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013275 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005584 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005832 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008447 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008599 |
|
|||
|
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005320 |
|
|||
|
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005055 |
|
|||
|
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006420 |
|
|||
|
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005006 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005184 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007568 |
|
|||
|
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004803 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006020 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004823 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012201 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014708 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009529 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005169 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006683 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004968 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006321 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005725 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005947 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019680 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007511 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007831 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012955 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006620 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008458 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005131 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010888 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015975 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007225 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013684 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014719 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005887 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007939 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020192 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009690 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005390 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018272 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007726 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008856 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005390 |
|
|||
|
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004830 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009921 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008811 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008083 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007236 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005392 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011605 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006461 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014802 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006023 |
|
|||
|
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004926 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004959 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006067 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006510 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007839 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004854 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005131 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007228 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006023 |
|
|||
|
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004667 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005390 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015737 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007560 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.008010 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004742 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009470 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009606 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005853 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006379 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008240 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009470 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.008000 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005825 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006277 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004836 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007187 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005792 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004987 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.743529 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.634208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025949 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024284
|
|||
|
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= 0.403067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275842 7.506043
|
|||
|
2 0.403121 10.969475
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.090507395206430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 1.1785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.881689 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.292448 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.278007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032007 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.029981 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198566
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2927 % / 1.0437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.345930 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.560363 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.718249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005905 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007876 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007220 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005386 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011590 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006452 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014781 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006407 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006508 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007836 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005327 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006802 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009364 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005164 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011434 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005187 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006505 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008026 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005698 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019210 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006235 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008859 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014767 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008080 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007302 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016002 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006915 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006917 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013902 |
|
|||
|
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004669 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010655 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007217 |
|
|||
|
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005015 |
|
|||
|
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004663 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018413 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009466 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013205 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005561 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005806 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008426 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008583 |
|
|||
|
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005314 |
|
|||
|
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005054 |
|
|||
|
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006407 |
|
|||
|
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005003 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005157 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007551 |
|
|||
|
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004797 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006010 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004814 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012102 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014630 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009483 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005159 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006665 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004958 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006314 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005717 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005937 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019540 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007462 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007818 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012932 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006604 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008450 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005123 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010823 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015898 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007198 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013630 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014679 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005881 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007934 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020107 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009679 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005386 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018210 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007710 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008850 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005386 |
|
|||
|
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004828 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009876 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008781 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008061 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007220 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005386 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011590 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006452 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014781 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006016 |
|
|||
|
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004917 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004950 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006057 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006508 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007836 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004851 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005123 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007217 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006016 |
|
|||
|
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004663 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005386 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015608 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007509 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007967 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004719 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009442 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009581 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005838 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006358 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008219 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009442 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.007977 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005782 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006242 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004826 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007174 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005786 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004981 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004624
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.275842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275997 7.510249
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.275997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275997 7.510251
|
|||
|
|
|||
|
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 -460.217631552811440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5842 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2480 % / 1.1678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.881847 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.292362 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.277951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031730 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.029680 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023797
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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= 0.547958
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5076294811 13.8133008458
|
|||
|
2 0.5106698941 13.8960346928
|
|||
|
3 0.5466622351 14.8754361134
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.985998711820343
|
|||
|
@@ 4 2 -459.982958298795438
|
|||
|
@@ 4 3 -459.946965957756959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679590 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063338 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055161 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055161 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2526 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.675665 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.675665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052275 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052275 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052275 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195195
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3873 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.672212 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.672212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010319 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011015 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010319 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011015 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012771 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.015855 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010542 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035548 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013196 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016870 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035548 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016870 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008918 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013002 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019790 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.013002 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019790 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035548 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.013002 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016870 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019790 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012771 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.015855 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008918 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010542 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035548 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013002 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013196 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016870 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019790 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.018548 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.013309 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.012444 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.010056 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012597 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.018548 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.018548 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.013309 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.013309 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.012444 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.012444 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.018548 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.013309 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.012444 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.010056 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012597 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.010056 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.010056 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012597 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012597 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012485 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.017519 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.016474 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017586 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.009624 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010131 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010344 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012485 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.018117 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011218 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011673 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015057 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016024 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009692 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008860 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017626 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012113 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022770 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012585 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.009624 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011710 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.039091 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.011007 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012435 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016986 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017626 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012035 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.009436 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022770 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012585 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.009624 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012485 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011710 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009718 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016868 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014720 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015026 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022770 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012585 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.022308 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.011007 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012573 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017626 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017626 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011710 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009718 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011710 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.017519 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.016474 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017586 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009624 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010131 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010344 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012485 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012435 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016986 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017626 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012035 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.018117 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011218 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011673 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015057 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017626 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017626 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012113 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.022308 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.011007 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.009436 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016868 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014720 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015026 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022770 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012585 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012573 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017626 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.039091 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.011007 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016024 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009692 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195333
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008591
|
|||
|
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= 0.546662
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.507630 13.813326
|
|||
|
2 0.510671 13.896053
|
|||
|
3 0.546663 14.875460
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.946965075640094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679590 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063338 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055161 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055161 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2526 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.675665 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.675665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052275 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052275 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052275 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195195
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3873 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.672213 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.672213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010319 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011015 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010319 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011015 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012771 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.015855 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010542 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035548 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013196 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016870 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035548 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016870 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008918 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013002 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019790 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.013002 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019790 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035548 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.013002 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016870 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019790 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012771 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.015855 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008918 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010542 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035548 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013002 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013196 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016870 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019790 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.018548 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.013309 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.012444 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.010056 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012597 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.018548 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.018548 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.013309 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.013309 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.012444 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.012444 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.018548 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.013309 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.012444 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.010056 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012597 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.010056 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.010056 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012597 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012597 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012485 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.017519 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.016474 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017586 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.009624 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010131 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010344 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012485 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.018117 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011218 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011673 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015057 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016024 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009692 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008860 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017626 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012113 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022770 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012585 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.009624 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011709 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.039091 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.011007 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012435 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016986 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017626 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012035 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.009436 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022770 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012585 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.009624 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012485 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011709 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009718 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016868 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014720 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015026 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022770 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012585 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.022308 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.011007 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012573 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017626 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017626 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011709 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009718 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011709 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.017519 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.016474 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017586 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009624 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010131 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010344 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012485 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012435 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016986 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017626 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012035 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.018117 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011218 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011673 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015057 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017626 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017626 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012113 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.022308 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.011007 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.009436 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016868 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014720 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015026 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022770 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012585 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012573 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017626 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.039091 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.011007 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016024 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009692 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195333
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008591
|
|||
|
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= 0.510671
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.507675 13.814537
|
|||
|
2 0.510708 13.897078
|
|||
|
|
|||
|
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.982919953832209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0806 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679640 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063231 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055035 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055035 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.675714 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.675714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052152 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052152 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052152 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195208
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043518
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.507675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.507677 13.814594
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.985951177813945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0806 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679640 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063231 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055035 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055035 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044359
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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= 0.525780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4957313649 13.4895366364
|
|||
|
2 0.5116968956 13.9239808261
|
|||
|
3 0.5251716167 14.2906466382
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.997896827949603
|
|||
|
@@ 4 2 -459.981931297260928
|
|||
|
@@ 4 3 -459.968456576194342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2462 % / 1.0052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679498 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198745
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2652 % / 1.2209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.688438 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030819 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198508
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8866 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1966 % / 0.9168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.672704 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.672704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005538 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005538 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005228 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009391 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006126 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005570 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017762 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008537 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005052 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004537 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005499 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006113 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009358 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004805 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005570 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017762 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006113 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008537 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009358 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005052 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004805 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005228 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009391 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004537 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005499 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006126 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005489 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004971 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.010873 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007203 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007172 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.010873 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005786 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007203 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007172 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.005406 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.006459 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004971 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.005406 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.006224 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.006459 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004560 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005489 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.009142 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008161 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005168 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006814 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008063 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007696 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008449 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004977 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005155 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005117 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006252 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004415 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008791 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005473 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004308 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005531 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007270 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005519 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004785 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.006578 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018662 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004344 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007606 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006018 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004232 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004547 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.005010 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005872 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006780 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008503 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.007475 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.007463 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006757 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011797 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006269 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011275 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004853 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004343 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006331 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008960 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005872 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.006578 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.009142 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008161 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005168 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006814 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008063 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007696 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008449 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004977 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005155 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005117 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006252 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004344 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007606 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006018 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004232 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004415 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008791 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005473 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004308 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005531 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007270 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006780 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011275 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004853 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004547 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.005010 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008503 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.007475 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.007463 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006757 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011797 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006269 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006331 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008960 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018662 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004343 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005519 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004221
|
|||
|
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= 0.525172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.495731 13.489528
|
|||
|
2 0.511697 13.923971
|
|||
|
3 0.525172 14.290644
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.968456686247066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2462 % / 1.0052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679498 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198745
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2652 % / 1.2209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.688438 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030819 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198508
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8866 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1966 % / 0.9168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.672705 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.672705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005538 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005538 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005228 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009391 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006126 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005570 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017762 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008537 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005052 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004537 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005499 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006113 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009358 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004805 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005570 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017762 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006113 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008537 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009358 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005052 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004805 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005228 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009391 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004537 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005499 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006126 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005489 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004971 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.010873 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007203 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007172 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.010873 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005786 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007203 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007172 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.005406 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.006459 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004971 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.005406 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.006224 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.006459 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004560 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005489 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.009142 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008161 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005168 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006814 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008063 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007696 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008449 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004977 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005155 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005117 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006252 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004415 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008791 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005473 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004308 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005531 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007270 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005519 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004785 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.006578 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018662 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004344 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007606 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006018 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004232 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004547 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.005010 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005872 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006780 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008503 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.007475 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.007463 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006757 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011797 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006269 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011275 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004853 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004343 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006331 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008960 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005872 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.006578 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.009142 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008161 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005168 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006814 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008063 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007696 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008449 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004977 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005155 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005117 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006252 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004344 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007606 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006018 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004232 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004415 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008791 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005473 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004308 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005531 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007270 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006780 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011275 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004853 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004547 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.005010 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008503 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.007475 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.007463 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006757 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011797 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006269 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006331 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008960 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018662 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004343 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005519 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004221
|
|||
|
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= 0.511697
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.495724 13.489344
|
|||
|
2 0.511712 13.924392
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.981916182736768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2462 % / 1.0052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679498 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198745
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2649 % / 1.2196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.688445 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030800 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024369
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.495724
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.495759 13.490298
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.997868858607944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2456 % / 1.0032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679508 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024922 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022350
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1114531371
|
|||
|
Total MP2 energy: -460.4671133500
|
|||
|
Total CC2 energy: -460.4683693778
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4645808 | 12.64189 | 101963.701 | 96.83 |
|
|||
|
| ^1A1 | 2 | 0.5129410 | 13.95784 | 112577.546 | 97.42 |
|
|||
|
| ^1A1 | 3 | 0.5569272 | 15.15476 | 122231.385 | 97.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3853123 | 10.48488 | 84566.276 | 99.31 |
|
|||
|
| ^3A1 | 2 | 0.4794690 | 13.04702 | 105231.283 | 99.33 |
|
|||
|
| ^3A1 | 3 | 0.4997265 | 13.59825 | 109677.279 | 99.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3015161 | 8.20467 | 66175.134 | 96.62 |
|
|||
|
| ^1B1 | 2 | 0.4293875 | 11.68423 | 94239.657 | 96.69 |
|
|||
|
| ^1B1 | 3 | 0.4767379 | 12.97270 | 104631.884 | 96.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2799246 | 7.61713 | 61436.339 | 99.08 |
|
|||
|
| ^3B1 | 2 | 0.4065877 | 11.06381 | 89235.679 | 99.09 |
|
|||
|
| ^3B1 | 3 | 0.4681958 | 12.74026 | 102757.095 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3015161 | 8.20467 | 66175.134 | 96.62 |
|
|||
|
| ^1B2 | 2 | 0.4293875 | 11.68423 | 94239.657 | 96.69 |
|
|||
|
| ^1B2 | 3 | 0.4767379 | 12.97270 | 104631.884 | 96.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2799246 | 7.61713 | 61436.339 | 99.08 |
|
|||
|
| ^3B2 | 2 | 0.4065877 | 11.06381 | 89235.679 | 99.09 |
|
|||
|
| ^3B2 | 3 | 0.4681958 | 12.74026 | 102757.095 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5129410 | 13.95783 | 112577.538 | 96.92 |
|
|||
|
| ^1A2 | 2 | 0.5160693 | 14.04296 | 113264.124 | 97.07 |
|
|||
|
| ^1A2 | 3 | 0.5536135 | 15.06459 | 121504.113 | 97.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4997260 | 13.59824 | 109677.176 | 99.17 |
|
|||
|
| ^3A2 | 2 | 0.5172741 | 14.07575 | 113528.549 | 99.04 |
|
|||
|
| ^3A2 | 3 | 0.5297849 | 14.41618 | 116274.340 | 99.29 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0037885702
|
|||
|
2 ^1A1 -459.9554283299
|
|||
|
3 ^1A1 -459.9114422059
|
|||
|
1 ^3A1 -460.0830570677
|
|||
|
2 ^3A1 -459.9889003692
|
|||
|
3 ^3A1 -459.9686429201
|
|||
|
1 ^1B1 -460.1668532813
|
|||
|
2 ^1B1 -460.0389819028
|
|||
|
3 ^1B1 -459.9916314339
|
|||
|
1 ^3B1 -460.1884448171
|
|||
|
2 ^3B1 -460.0617817036
|
|||
|
3 ^3B1 -460.0001736008
|
|||
|
1 ^1B2 -460.1668532813
|
|||
|
2 ^1B2 -460.0389819028
|
|||
|
3 ^1B2 -459.9916314339
|
|||
|
1 ^3B2 -460.1884448171
|
|||
|
2 ^3B2 -460.0617817036
|
|||
|
3 ^3B2 -460.0001736008
|
|||
|
1 ^1A2 -459.9554283670
|
|||
|
2 ^1A2 -459.9523000521
|
|||
|
3 ^1A2 -459.9147558995
|
|||
|
1 ^3A2 -459.9686433892
|
|||
|
2 ^3A2 -459.9510952435
|
|||
|
3 ^3A2 -459.9385844967
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1114531371
|
|||
|
Total RSTAR energy: -460.4683693778
|
|||
|
Total CCSD energy: -460.4822228043
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4615926 | 12.56057 | 101307.864 | 95.63 |
|
|||
|
| ^1A1 | 2 | 0.5098408 | 13.87347 | 111897.116 | 96.55 |
|
|||
|
| ^1A1 | 3 | 0.5521903 | 15.02586 | 121191.770 | 96.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3820070 | 10.39494 | 83840.851 | 99.08 |
|
|||
|
| ^3A1 | 2 | 0.4776794 | 12.99832 | 104838.500 | 99.17 |
|
|||
|
| ^3A1 | 3 | 0.4973606 | 13.53387 | 109158.037 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2988473 | 8.13205 | 65589.390 | 95.38 |
|
|||
|
| ^1B1 | 2 | 0.4267412 | 11.61222 | 93658.866 | 95.74 |
|
|||
|
| ^1B1 | 3 | 0.4749017 | 12.92273 | 104228.872 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2778367 | 7.56032 | 60978.116 | 98.84 |
|
|||
|
| ^3B1 | 2 | 0.4045935 | 11.00955 | 88797.998 | 98.92 |
|
|||
|
| ^3B1 | 3 | 0.4666876 | 12.69922 | 102426.085 | 98.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2988473 | 8.13205 | 65589.390 | 95.38 |
|
|||
|
| ^1B2 | 2 | 0.4267412 | 11.61222 | 93658.866 | 95.74 |
|
|||
|
| ^1B2 | 3 | 0.4749017 | 12.92273 | 104228.872 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2778367 | 7.56032 | 60978.116 | 98.84 |
|
|||
|
| ^3B2 | 2 | 0.4045935 | 11.00955 | 88797.998 | 98.92 |
|
|||
|
| ^3B2 | 3 | 0.4666876 | 12.69922 | 102426.085 | 98.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5098405 | 13.87347 | 111897.062 | 95.94 |
|
|||
|
| ^1A2 | 2 | 0.5128420 | 13.95514 | 112555.816 | 96.13 |
|
|||
|
| ^1A2 | 3 | 0.5479584 | 14.91071 | 120262.964 | 96.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4973597 | 13.53385 | 109157.833 | 98.98 |
|
|||
|
| ^3A2 | 2 | 0.5135124 | 13.97338 | 112702.949 | 98.79 |
|
|||
|
| ^3A2 | 3 | 0.5257803 | 14.30721 | 115395.430 | 99.07 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0206302061
|
|||
|
2 ^1A1 -459.9723820262
|
|||
|
3 ^1A1 -459.9300324668
|
|||
|
1 ^3A1 -460.1002157753
|
|||
|
2 ^3A1 -460.0045434445
|
|||
|
3 ^3A1 -459.9848621875
|
|||
|
1 ^1B1 -460.1833755517
|
|||
|
2 ^1B1 -460.0554816062
|
|||
|
3 ^1B1 -460.0073211163
|
|||
|
1 ^3B1 -460.2043860636
|
|||
|
2 ^3B1 -460.0776293512
|
|||
|
3 ^3B1 -460.0155352192
|
|||
|
1 ^1B2 -460.1833755517
|
|||
|
2 ^1B2 -460.0554816062
|
|||
|
3 ^1B2 -460.0073211163
|
|||
|
1 ^3B2 -460.2043860636
|
|||
|
2 ^3B2 -460.0776293512
|
|||
|
3 ^3B2 -460.0155352192
|
|||
|
1 ^1A2 -459.9723822697
|
|||
|
2 ^1A2 -459.9693807673
|
|||
|
3 ^1A2 -459.9342644166
|
|||
|
1 ^3A2 -459.9848631164
|
|||
|
2 ^3A2 -459.9687103812
|
|||
|
3 ^3A2 -459.9564425355
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1114531371
|
|||
|
Total RSTAR energy: -460.4822228043
|
|||
|
Total CC3 energy: -460.4936281929
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4591135 | 12.49311 | 100763.758 | 94.65 |
|
|||
|
| ^1A1 | 2 | 0.5076791 | 13.81465 | 111422.678 | 95.84 |
|
|||
|
| ^1A1 | 3 | 0.5509218 | 14.99134 | 120913.355 | 95.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3816500 | 10.38522 | 83762.483 | 98.90 |
|
|||
|
| ^3A1 | 2 | 0.4767937 | 12.97422 | 104644.110 | 99.00 |
|
|||
|
| ^3A1 | 3 | 0.4957565 | 13.49022 | 108805.966 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2958813 | 8.05134 | 64938.445 | 94.39 |
|
|||
|
| ^1B1 | 2 | 0.4243800 | 11.54797 | 93140.642 | 94.82 |
|
|||
|
| ^1B1 | 3 | 0.4722465 | 12.85048 | 103646.116 | 95.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2759966 | 7.51025 | 60574.260 | 98.58 |
|
|||
|
| ^3B1 | 2 | 0.4031208 | 10.96947 | 88474.788 | 98.66 |
|
|||
|
| ^3B1 | 3 | 0.4645135 | 12.64005 | 101948.922 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2958813 | 8.05134 | 64938.445 | 94.39 |
|
|||
|
| ^1B2 | 2 | 0.4243800 | 11.54797 | 93140.642 | 94.82 |
|
|||
|
| ^1B2 | 3 | 0.4722465 | 12.85048 | 103646.116 | 95.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2759966 | 7.51025 | 60574.260 | 98.58 |
|
|||
|
| ^3B2 | 2 | 0.4031208 | 10.96947 | 88474.788 | 98.66 |
|
|||
|
| ^3B2 | 3 | 0.4645135 | 12.64005 | 101948.922 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5076770 | 13.81459 | 111422.225 | 95.08 |
|
|||
|
| ^1A2 | 2 | 0.5107082 | 13.89708 | 112087.501 | 95.27 |
|
|||
|
| ^1A2 | 3 | 0.5466631 | 14.87546 | 119978.685 | 95.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4957593 | 13.49030 | 108806.596 | 98.75 |
|
|||
|
| ^3A2 | 2 | 0.5117120 | 13.92439 | 112307.804 | 98.52 |
|
|||
|
| ^3A2 | 3 | 0.5251715 | 14.29064 | 115261.822 | 98.89 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0345147238
|
|||
|
2 ^1A1 -459.9859491147
|
|||
|
3 ^1A1 -459.9427064041
|
|||
|
1 ^3A1 -460.1119782359
|
|||
|
2 ^3A1 -460.0168345397
|
|||
|
3 ^3A1 -459.9978717283
|
|||
|
1 ^1B1 -460.1977468620
|
|||
|
2 ^1B1 -460.0692481989
|
|||
|
3 ^1B1 -460.0213817364
|
|||
|
1 ^3B1 -460.2176315528
|
|||
|
2 ^3B1 -460.0905073952
|
|||
|
3 ^3B1 -460.0291147205
|
|||
|
1 ^1B2 -460.1977468620
|
|||
|
2 ^1B2 -460.0692481989
|
|||
|
3 ^1B2 -460.0213817364
|
|||
|
1 ^3B2 -460.2176315528
|
|||
|
2 ^3B2 -460.0905073952
|
|||
|
3 ^3B2 -460.0291147205
|
|||
|
1 ^1A2 -459.9859511778
|
|||
|
2 ^1A2 -459.9829199538
|
|||
|
3 ^1A2 -459.9469650756
|
|||
|
1 ^3A2 -459.9978688586
|
|||
|
2 ^3A2 -459.9819161827
|
|||
|
3 ^3A2 -459.9684566862
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 51368.247 13346.276
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:57:02 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 14 hours 16 minutes 12 seconds
|
|||
|
Total wall time used in DALTON: 3 hours 42 minutes 27 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:57:02 2020
|
|||
|
Host name : nazare070.cluster
|