9692 lines
450 KiB
Plaintext
9692 lines
450 KiB
Plaintext
|
||
|
||
************************************************************************
|
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*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
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||
|
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
||
----------------------------------------------------------------------------
|
||
|
||
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,
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||
"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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||
|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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||
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)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
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)
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||
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)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
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 19:03:42 2020
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||
Host name : nazare074.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 1.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 0.03361594 Isotope 1
|
||
1 : 0.00000000 0.00000000 -1.16638406 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 -1.1663840558
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
|
||
|
||
|
||
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 : 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.395012 0.000000 1.000000 0.000000
|
||
IC 0.395012 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1279401.88 MHz ( 42.676253 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.166666666667 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 -0.59491300 -1.51211793 -5.04388250
|
||
|
||
|
||
Time used in DERHAM is 0.12 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 1.87 seconds
|
||
Total CPU time used in HERMIT: 2.20 seconds
|
||
Total wall time used in HERMIT: 0.57 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
|
||
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
|
||
-0.240388 -0.222224 -0.027407 -0.007460
|
||
|
||
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 19:03:43 2020
|
||
Host name : nazare074.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 0.79 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -458.623157887 3.09D+00 -4.59D+02 5 2 2 0
|
||
Virial theorem: -V/T = 1.997562
|
||
@ MULPOP H 0.92; Cl -0.92;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.009799578 7.95D-01 -3.87D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.988781
|
||
@ MULPOP H -0.19; Cl 0.19;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.032382467 1.69D-01 -2.26D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.991380
|
||
@ MULPOP H -0.33; Cl 0.33;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.034924916 4.22D-02 -2.54D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.991049
|
||
@ MULPOP H -0.36; Cl 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.035137011 7.68D-03 -2.12D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.991070
|
||
@ MULPOP H -0.37; Cl 0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.035146270 1.96D-03 -9.26D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.991065
|
||
@ MULPOP H -0.37; Cl 0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.035146887 3.59D-04 -6.18D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.991067
|
||
@ MULPOP H -0.37; Cl 0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.035146903 8.51D-05 -1.60D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.991066
|
||
@ MULPOP H -0.37; Cl 0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.035146904 6.59D-06 -6.60D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.991066
|
||
@ MULPOP H -0.37; Cl 0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -459.035146904 6.85D-07 -4.77D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -459.035146904080 6.85D-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 -104.80410219 -10.59626132 -8.08598960 -1.31922301 -0.71786197
|
||
0.11632466 0.22257399 0.32748978 0.50737930 0.52969719
|
||
0.72476566 0.93329046 0.95128952 1.28626738 1.45317508
|
||
1.50302417 1.70375030 1.83260711 2.20002636 2.29255778
|
||
2.64142667 2.67439628 3.05685905 3.92538267 3.98679946
|
||
|
||
2 B1 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423
|
||
1.07970986 1.33253402 1.54626421 1.86369058 2.29056777
|
||
2.47821148 3.56607218 3.89316145 4.01727364 4.27457953
|
||
4.52553406 5.31814538 5.80543055 6.93618659 7.72935117
|
||
8.20126510 9.33048604
|
||
|
||
3 B2 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423
|
||
1.07970986 1.33253402 1.54626421 1.86369058 2.29056777
|
||
2.47821148 3.56607218 3.89316145 4.01727364 4.27457953
|
||
4.52553406 5.31814538 5.80543055 6.93618659 7.72935117
|
||
8.20126510 9.33048604
|
||
|
||
4 A2 0.50737930 1.45317508 1.50302417 2.67439628 3.92538267
|
||
3.98679946 4.17797201 4.73795119 7.62095386 8.70078472
|
||
9.70779987
|
||
|
||
E(LUMO) : 0.11632466 au (symmetry 1)
|
||
- E(HOMO) : -0.49740560 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.61373027 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.332 0.347
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.035146904080
|
||
@ Nuclear repulsion: 14.166666666667
|
||
@ Electronic energy: -473.201813570747
|
||
|
||
@ Final gradient norm: 0.000000684622
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:03:43 2020
|
||
Host name : nazare074.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 -0.0001 -0.0708 -0.1447 1.2932 0.9365 0.1599 -0.4026
|
||
2 H :s 0.0023 0.0172 0.0092 0.0216 0.1518 2.0528 -5.4690
|
||
3 H :s 0.0010 0.0723 0.1023 -0.5296 -0.2480 3.1389 -25.6551
|
||
4 H :s 0.0000 0.0218 0.0421 -0.3867 -0.3078 -5.6028 -1.2515
|
||
5 H :pz -0.0003 -0.0078 -0.0125 0.0024 -0.0160 -0.1528 0.0582
|
||
6 H :pz 0.0018 0.0060 -0.0114 0.1781 0.2264 1.2982 -1.8864
|
||
7 H :pz 0.0002 0.0075 0.0038 0.0303 0.0232 0.2885 -5.2444
|
||
8 H :dxx -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106
|
||
9 H :dyy -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106
|
||
10 H :dzz 0.0000 -0.0023 -0.0054 0.0095 0.0060 0.0115 -0.0048
|
||
11 H :dxx 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980
|
||
12 H :dyy 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980
|
||
13 H :dzz 0.0002 0.0007 -0.0026 0.0269 0.0269 0.0689 -0.4584
|
||
14 H :fxxz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281
|
||
15 H :fyyz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281
|
||
16 H :fzzz -0.0001 -0.0013 -0.0015 -0.0052 -0.0097 -0.0706 0.0392
|
||
17 Cl :s 1.0001 -0.0004 -0.0000 -0.0004 -0.0002 0.0027 0.0018
|
||
18 Cl :s 0.0008 -1.0122 0.0181 -0.0202 -0.0075 0.0554 0.0422
|
||
19 Cl :s 0.0017 -0.0435 -0.0173 0.8850 -0.4058 0.3761 0.2404
|
||
20 Cl :s -0.0006 0.0190 0.0369 -0.2098 -0.2797 -2.5915 -0.5638
|
||
21 Cl :s -0.0030 -0.0477 -0.0190 -0.1358 -0.0802 -4.3312 25.5034
|
||
22 Cl :s -0.0004 0.0059 0.0060 -0.0938 -0.0853 12.6266 0.5451
|
||
23 Cl :pz -0.0035 -0.0034 0.9606 0.0240 0.0234 0.1599 0.0255
|
||
24 Cl :pz -0.0115 -0.0730 -0.1179 -0.4465 -0.8999 0.4957 0.3497
|
||
25 Cl :pz 0.0078 0.0296 0.0262 0.1533 0.1267 -0.1426 -2.9237
|
||
26 Cl :pz 0.0069 0.0663 0.0883 0.2764 0.3308 4.2899 -8.4954
|
||
27 Cl :pz 0.0026 0.0173 0.0264 0.0900 0.1023 -1.7751 -3.0608
|
||
28 Cl :dxx -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037
|
||
29 Cl :dyy -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037
|
||
30 Cl :dzz -0.0003 0.0035 0.0022 0.0435 0.0538 -0.0426 -0.0888
|
||
31 Cl :dxx 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180
|
||
32 Cl :dyy 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180
|
||
33 Cl :dzz -0.0002 0.0082 0.0050 -0.0871 -0.1444 -0.7678 1.0633
|
||
34 Cl :dxx -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988
|
||
35 Cl :dyy -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988
|
||
36 Cl :dzz -0.0001 -0.0023 -0.0041 0.0057 0.0015 -1.6188 3.0018
|
||
37 Cl :fxxz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169
|
||
38 Cl :fyyz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169
|
||
39 Cl :fzzz -0.0002 -0.0009 -0.0003 -0.0085 -0.0043 0.0161 -0.0736
|
||
40 Cl :fxxz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921
|
||
41 Cl :fyyz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921
|
||
42 Cl :fzzz -0.0001 -0.0014 -0.0018 -0.0168 -0.0220 -0.3051 -0.3384
|
||
43 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001
|
||
44 Cl :g500 -0.0001 0.0024 0.0024 -0.0092 -0.0117 -0.0224 0.0002
|
||
45 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697
|
||
46 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001
|
||
47 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697
|
||
48 Cl :g500 -0.0000 -0.0002 -0.0003 0.0093 0.0126 -0.0027 -0.0526
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.2480 -0.0000 0.0697 -0.8491 0.9459 -0.9991 0.9134
|
||
2 H :s -4.1328 -0.0000 2.3468 14.0071 1.0920 -15.2354 2.3064
|
||
3 H :s -12.4396 -0.0000 -9.6743 70.3794 3.3449 -55.0545 49.9653
|
||
4 H :s 5.3995 -0.0000 -7.2284 0.5635 -1.3328 3.8365 5.8888
|
||
5 H :pz 0.1354 0.0000 -0.3880 -0.5383 -0.4770 0.5342 0.1801
|
||
6 H :pz -1.8370 0.0000 2.6179 4.7513 0.1609 -6.6924 -1.1401
|
||
7 H :pz -3.0873 -0.0000 -2.8008 10.5308 -4.3667 -12.6322 12.9914
|
||
8 H :dxx 0.0025 -0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228
|
||
9 H :dyy 0.0025 0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228
|
||
10 H :dzz -0.0392 0.0000 0.0233 0.0145 0.0757 -0.1187 0.0178
|
||
11 H :dxx -0.2565 0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241
|
||
12 H :dyy -0.2565 -0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241
|
||
13 H :dzz -0.5263 0.0000 -0.0393 0.6396 -0.0111 -1.8803 1.1078
|
||
14 H :fxxz 0.0587 0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056
|
||
15 H :fyyz 0.0587 -0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056
|
||
16 H :fzzz 0.0495 -0.0000 -0.1636 -0.2509 -0.1508 0.1994 0.1265
|
||
17 Cl :s -0.0107 0.0000 0.0089 -0.0088 0.0061 -0.0162 -0.0248
|
||
18 Cl :s -0.1792 0.0000 0.1500 -0.1638 0.1114 -0.2932 -0.5086
|
||
19 Cl :s -0.2934 0.0000 0.0901 -0.4964 0.2920 -1.2396 -1.8790
|
||
20 Cl :s 5.2433 -0.0000 -9.2820 7.0043 2.1826 9.8366 22.1938
|
||
21 Cl :s 15.6747 0.0000 9.9022 -70.2213 -3.9889 54.5567 -67.5591
|
||
22 Cl :s -24.1252 0.0000 26.3395 -3.0616 3.7015 -26.5193 -30.1705
|
||
23 Cl :pz -0.0127 -0.0000 0.3214 0.4864 0.3428 -0.0657 -0.3581
|
||
24 Cl :pz 0.1235 -0.0000 1.3399 2.0698 0.9350 -0.5678 -1.0305
|
||
25 Cl :pz -1.5699 0.0000 -0.6876 0.1407 -8.5022 -5.8139 2.0198
|
||
26 Cl :pz -6.6592 -0.0000 2.0980 41.4092 26.9363 -27.7654 15.7242
|
||
27 Cl :pz 1.6252 0.0000 -3.9960 2.2853 -1.4438 0.3090 4.2012
|
||
28 Cl :dxx 0.0431 -0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036
|
||
29 Cl :dyy 0.0431 0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036
|
||
30 Cl :dzz 0.2640 -0.0000 -0.0354 -0.1709 -0.3335 0.2012 0.4338
|
||
31 Cl :dxx 0.4603 -0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545
|
||
32 Cl :dyy 0.4603 0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545
|
||
33 Cl :dzz 0.9677 0.0000 -2.0402 -1.0047 1.8335 3.0248 3.8330
|
||
34 Cl :dxx 3.4702 -0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748
|
||
35 Cl :dyy 3.4702 0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748
|
||
36 Cl :dzz 4.6554 0.0000 -1.7253 -8.4592 -3.4668 10.9448 -0.8109
|
||
37 Cl :fxxz 0.0432 0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949
|
||
38 Cl :fyyz 0.0432 -0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949
|
||
39 Cl :fzzz -0.0060 -0.0000 0.0212 0.1264 -0.1899 -0.0402 -0.0665
|
||
40 Cl :fxxz 0.1825 0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729
|
||
41 Cl :fyyz 0.1825 -0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729
|
||
42 Cl :fzzz 0.0421 0.0000 -0.7089 -0.8325 -2.1473 0.0085 0.8412
|
||
43 Cl :g500 0.0197 0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827
|
||
44 Cl :g500 0.0393 -0.0000 -0.0939 0.1151 0.0224 0.0974 0.1654
|
||
45 Cl :g500 0.0632 0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094
|
||
46 Cl :g500 0.0197 -0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827
|
||
47 Cl :g500 0.0632 -0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094
|
||
48 Cl :g500 0.0494 0.0000 0.0063 -0.0362 -0.2203 0.0165 0.0599
|
||
|
||
Orbital 15
|
||
11 H :dxx 0.1537
|
||
12 H :dyy -0.1537
|
||
14 H :fxxz 0.0203
|
||
15 H :fyyz -0.0203
|
||
28 Cl :dxx 0.4478
|
||
29 Cl :dyy -0.4478
|
||
31 Cl :dxx -0.8540
|
||
32 Cl :dyy 0.8540
|
||
34 Cl :dxx -0.5251
|
||
35 Cl :dyy 0.5251
|
||
37 Cl :fxxz 0.0169
|
||
38 Cl :fyyz -0.0169
|
||
40 Cl :fxxz 0.1341
|
||
41 Cl :fyyz -0.1341
|
||
43 Cl :g500 0.1485
|
||
45 Cl :g500 0.1223
|
||
46 Cl :g500 -0.1485
|
||
47 Cl :g500 -0.1223
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671
|
||
2 H :px -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325
|
||
3 H :px 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437
|
||
4 H :dxz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700
|
||
5 H :dxz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988
|
||
6 H :fxxx 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
|
||
7 H :fxyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
|
||
8 H :fxzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771
|
||
9 Cl :px 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613
|
||
10 Cl :px -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569
|
||
11 Cl :px 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561
|
||
12 Cl :px 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617
|
||
13 Cl :px 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168
|
||
14 Cl :dxz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655
|
||
15 Cl :dxz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410
|
||
16 Cl :dxz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502
|
||
17 Cl :fxxx -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
|
||
18 Cl :fxyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
|
||
19 Cl :fxzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609
|
||
20 Cl :fxxx -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
|
||
21 Cl :fxyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
|
||
22 Cl :fxzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401
|
||
23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
|
||
24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
|
||
25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 0.9427 0.1225 -1.1810 -0.5017
|
||
2 H :px -0.0000 -6.7493 -0.0974 2.2419 -4.1350
|
||
3 H :px -0.0000 -7.8050 0.1281 -3.6235 -3.8314
|
||
4 H :dxz -0.0000 -0.1107 0.0573 -0.1327 -0.2484
|
||
5 H :dxz -0.0000 -1.5480 0.3194 -2.9690 -2.0379
|
||
6 H :fxxx -0.0023 0.3216 0.0270 -0.3953 -0.2129
|
||
7 H :fxyy 0.0070 0.3216 0.0270 -0.3953 -0.2129
|
||
8 H :fxzz 0.0000 0.2941 0.0855 -0.6505 -0.2798
|
||
9 Cl :px -0.0000 -0.6839 0.8951 0.5650 -0.9234
|
||
10 Cl :px -0.0000 -2.3434 4.2763 2.0372 -2.9846
|
||
11 Cl :px 0.0000 2.9373 -11.5656 -0.4882 5.7981
|
||
12 Cl :px 0.0000 9.7290 30.5683 9.8246 3.4488
|
||
13 Cl :px 0.0000 0.8004 -2.6470 -0.6566 0.9088
|
||
14 Cl :dxz 0.0000 0.0098 0.0248 0.5082 0.2070
|
||
15 Cl :dxz -0.0000 -2.8662 0.3578 -4.1058 -3.6693
|
||
16 Cl :dxz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453
|
||
17 Cl :fxxx -0.0207 -0.0564 -0.1633 -0.1364 -0.0361
|
||
18 Cl :fxyy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361
|
||
19 Cl :fxzz -0.0000 0.2722 -0.2167 0.2994 0.3408
|
||
20 Cl :fxxx 0.2169 -0.6313 -4.1589 -1.0384 -0.0784
|
||
21 Cl :fxyy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784
|
||
22 Cl :fxzz 0.0000 1.6356 -4.0820 -1.4212 1.2117
|
||
23 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233
|
||
24 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233
|
||
25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671
|
||
2 H :py -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325
|
||
3 H :py 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437
|
||
4 H :dyz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700
|
||
5 H :dyz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988
|
||
6 H :fxxy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
|
||
7 H :fyyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
|
||
8 H :fyzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771
|
||
9 Cl :py 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613
|
||
10 Cl :py -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569
|
||
11 Cl :py 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561
|
||
12 Cl :py 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617
|
||
13 Cl :py 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168
|
||
14 Cl :dyz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655
|
||
15 Cl :dyz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410
|
||
16 Cl :dyz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502
|
||
17 Cl :fxxy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
|
||
18 Cl :fyyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
|
||
19 Cl :fyzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609
|
||
20 Cl :fxxy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
|
||
21 Cl :fyyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
|
||
22 Cl :fyzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401
|
||
23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
|
||
24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
|
||
25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 0.9427 0.1225 -1.1810 -0.5017
|
||
2 H :py -0.0000 -6.7493 -0.0974 2.2419 -4.1350
|
||
3 H :py 0.0000 -7.8050 0.1281 -3.6235 -3.8314
|
||
4 H :dyz 0.0000 -0.1107 0.0573 -0.1327 -0.2484
|
||
5 H :dyz -0.0000 -1.5480 0.3194 -2.9690 -2.0379
|
||
6 H :fxxy 0.0070 0.3216 0.0270 -0.3953 -0.2129
|
||
7 H :fyyy -0.0023 0.3216 0.0270 -0.3953 -0.2129
|
||
8 H :fyzz 0.0000 0.2941 0.0855 -0.6505 -0.2798
|
||
9 Cl :py -0.0000 -0.6839 0.8951 0.5650 -0.9234
|
||
10 Cl :py -0.0000 -2.3434 4.2763 2.0372 -2.9846
|
||
11 Cl :py 0.0000 2.9373 -11.5656 -0.4882 5.7981
|
||
12 Cl :py -0.0000 9.7290 30.5683 9.8246 3.4488
|
||
13 Cl :py 0.0000 0.8004 -2.6470 -0.6566 0.9088
|
||
14 Cl :dyz 0.0000 0.0098 0.0248 0.5082 0.2070
|
||
15 Cl :dyz -0.0000 -2.8662 0.3578 -4.1058 -3.6693
|
||
16 Cl :dyz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453
|
||
17 Cl :fxxy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361
|
||
18 Cl :fyyy -0.0207 -0.0564 -0.1633 -0.1364 -0.0361
|
||
19 Cl :fyzz 0.0000 0.2722 -0.2167 0.2994 0.3408
|
||
20 Cl :fxxy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784
|
||
21 Cl :fyyy 0.2169 -0.6313 -4.1589 -1.0384 -0.0784
|
||
22 Cl :fyzz 0.0000 1.6356 -4.0820 -1.4212 1.2117
|
||
23 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233
|
||
24 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233
|
||
25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0034 -0.0001 0.0128 -0.0293 0.0000 0.0200 -0.0867
|
||
2 H :dxy -0.0643 -0.3074 -0.4712 3.1431 0.0000 0.1706 -0.5928
|
||
3 H :fxyz -0.0088 -0.0405 -0.0332 0.3476 0.0000 0.0494 -0.0372
|
||
4 Cl :dxy 0.1449 -0.8957 0.1427 -0.2834 0.0000 -0.3659 -0.0005
|
||
5 Cl :dxy 0.1210 1.7081 -0.1001 -1.1036 -0.0000 -2.5921 0.0222
|
||
6 Cl :dxy 0.9775 1.0501 -0.0795 -0.3395 0.0000 -0.6146 0.0020
|
||
7 Cl :fxyz -0.0130 -0.0337 0.0374 0.4139 0.0000 0.1093 0.9214
|
||
8 Cl :fxyz -0.0477 -0.2681 -1.2825 1.4788 -0.0000 0.0411 -0.8627
|
||
9 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 -0.2887 0.4557 -0.0273
|
||
10 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 0.2887 0.4557 -0.0273
|
||
11 Cl :g500 -0.0004 -0.2446 0.1311 -0.3623 0.0000 0.2461 0.5291
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.1882 -0.4434 0.0431
|
||
2 H :dxy 2.7976 2.4443 0.3631
|
||
3 H :fxyz 0.4376 1.6383 0.1766
|
||
4 Cl :dxy 0.0533 0.4247 -7.4366
|
||
5 Cl :dxy -1.3213 -4.8489 25.6536
|
||
6 Cl :dxy -0.1521 -0.1235 -0.3621
|
||
7 Cl :fxyz 1.3663 0.9513 0.1734
|
||
8 Cl :fxyz 0.8832 0.7285 0.1210
|
||
9 Cl :g500 0.0964 0.3849 -2.6307
|
||
10 Cl :g500 0.0964 0.3849 -2.6307
|
||
11 Cl :g500 -1.1218 0.0806 -2.7240
|
||
|
||
Total CPU time used in SIRIUS : 1.40 seconds
|
||
Total wall time used in SIRIUS : 0.36 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:03:43 2020
|
||
Host name : nazare074.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -459.4017657789324289
|
||
Iter. 1: Coupled cluster CC2 energy : -459.4017374491551777
|
||
Iter. 2: Coupled cluster CC2 energy : -459.4029079928928923
|
||
Iter. 3: Coupled cluster CC2 energy : -459.4029846044477949
|
||
Iter. 4: Coupled cluster CC2 energy : -459.4029349996380915
|
||
Iter. 5: Coupled cluster CC2 energy : -459.4029373450598541
|
||
Iter. 6: Coupled cluster CC2 energy : -459.4029384715006472
|
||
Iter. 7: Coupled cluster CC2 energy : -459.4029383523031811
|
||
Iter. 8: Coupled cluster CC2 energy : -459.4029383159636950
|
||
Iter. 9: Coupled cluster CC2 energy : -459.4029383201204269
|
||
|
||
CC2 energy converged to within 0.10D-07 is -459.402938320120
|
||
Final 2-norm of the CC vector function: 1.74637978D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.0351469041
|
||
|
||
Total MP2 energy: -459.4017657789
|
||
|
||
Total CC2 energy: -459.4029383201
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5263518827 14.3227633095
|
||
2 0.5670233856 15.4294912016
|
||
3 0.5726089033 15.5814808694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.876586437429580
|
||
@@ 1 2 -458.835914934520304
|
||
@@ 1 3 -458.830329416831773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6718 %
|
||
|
||
Double Excitation Contribution : 2.3282 %
|
||
|
||
||T1||/||T2|| : 6.4770
|
||
|
||
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 | | -0.693175 |
|
||
| 3 3 | 1 2 | 285 | | 0.693175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047602 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.197658
|
||
|
||
Printed all double excitations greater than 0.030517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8207 %
|
||
|
||
Double Excitation Contribution : 3.1793 %
|
||
|
||
||T1||/||T2|| : 5.5184
|
||
|
||
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 | | 0.609997 |
|
||
| 1 1 | 2 5 | 174 | | -0.204593 |
|
||
| 2 2 | 1 2 | 239 | | -0.504064 |
|
||
| 3 3 | 1 2 | 285 | | -0.504064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.042120 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.042120 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.036819 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.057038 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.036819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.196795
|
||
|
||
Printed all double excitations greater than 0.035661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7650 %
|
||
|
||
Double Excitation Contribution : 4.2350 %
|
||
|
||
||T1||/||T2|| : 4.7553
|
||
|
||
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 | | 0.751796 |
|
||
| 2 2 | 1 2 | 239 | | 0.410756 |
|
||
| 3 3 | 1 2 | 285 | | 0.410756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.046355 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046355 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.046996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.195719
|
||
|
||
Printed all double excitations greater than 0.041158
|
||
|
||
--------------------------
|
||
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.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4933866114 13.4257326463
|
||
2 0.5144648882 13.9993017345
|
||
3 0.5280692173 14.3694943610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.909551708739855
|
||
@@ 1 2 -458.888473431951184
|
||
@@ 1 3 -458.874869102835760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2351 % / 0.3439 %
|
||
|
||
||T1||/||T2|| : 13.1046
|
||
|
||
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 | | 0.665541 |
|
||
| 3 3 | 1 2 | 285 | | 0.665541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1860 % / 0.5680 %
|
||
|
||
||T1||/||T2|| : 11.4729
|
||
|
||
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 | | -0.691295 |
|
||
| 3 3 | 1 2 | 285 | | 0.691295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.3795 %
|
||
|
||
||T1||/||T2|| : 13.6191
|
||
|
||
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 | | 0.652432 |
|
||
| 3 3 | 2 2 | 286 | | 0.652432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.003879 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003096 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003487 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003639 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004858 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003463 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003464 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004503 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.005528 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003057 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003361 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006106 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003025 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004656 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.003970 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003112 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006893 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003260 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003050 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003145 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003497 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003569 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.003797 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.002995 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003282 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004254 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003090 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004130 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003418 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004352 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003075 |
|
||
| 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003178 |
|
||
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.002959 |
|
||
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.002952 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003487 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003639 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004858 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003463 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003464 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004503 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.005528 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003057 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003361 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006106 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003025 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004656 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.003970 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003112 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006893 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003260 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003050 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003145 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003497 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003569 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.003797 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.002995 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003282 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004254 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003090 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004130 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003418 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004352 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003075 |
|
||
| 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003178 |
|
||
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.002959 |
|
||
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.002952 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.009694 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003240 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004870 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007518 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004438 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007046 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004685 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.002975 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004438 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007046 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.006553 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003426 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003846 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004339 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.006553 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003426 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003846 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003649 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004685 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.002975 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003649 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004339 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.009694 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003240 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004870 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003622 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003862 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004415 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003067 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004620 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.010241 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.002969 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.004831 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007403 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003340 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004830 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006293 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003164 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004503 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.010241 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.004831 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007403 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004830 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.002959 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006293 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003535 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003407 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.009667 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003407 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003056 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009667 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003056 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003535 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003622 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003862 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004415 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004503 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.010241 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.004831 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007403 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004830 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.002959 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006293 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003067 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004620 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.010241 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.002969 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.004831 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007403 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003340 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004830 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006293 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003164 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003535 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9244
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.002929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3795163810 10.3271660560
|
||
2 0.4577498185 12.4560061823
|
||
3 0.5233018831 14.2397685997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.023421939170191
|
||
@@ 2 2 -458.945188501656048
|
||
@@ 2 3 -458.879636436987767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0179 %
|
||
|
||
Double Excitation Contribution : 2.9821 %
|
||
|
||
||T1||/||T2|| : 5.7038
|
||
|
||
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 | | 0.960553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077152 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2864 %
|
||
|
||
Double Excitation Contribution : 2.7136 %
|
||
|
||
||T1||/||T2|| : 5.9876
|
||
|
||
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 | | 0.890356 |
|
||
| 1 2 | 3 2 | 161 | | -0.326494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045610 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048299 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.056864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.197268
|
||
|
||
Printed all double excitations greater than 0.032946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2494 %
|
||
|
||
Double Excitation Contribution : 2.7506 %
|
||
|
||
||T1||/||T2|| : 5.9461
|
||
|
||
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 | | 0.385896 |
|
||
| 1 2 | 3 2 | 161 | | 0.850265 |
|
||
| 1 2 | 5 2 | 163 | | 0.226865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.049924 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.033754 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.036894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.197230
|
||
|
||
Printed all double excitations greater than 0.033170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3682302232 10.0200540809
|
||
2 0.4288635636 11.6699712029
|
||
3 0.5049657897 13.7408181168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.034708096932548
|
||
@@ 2 2 -458.974074756515108
|
||
@@ 2 3 -458.897972530407230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.6191 %
|
||
|
||
||T1||/||T2|| : 10.7936
|
||
|
||
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 | | 0.941913 |
|
||
| 1 2 | 3 2 | 161 | | 0.285753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028987 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020705 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199147
|
||
|
||
|
||
Printed all double excitations greater than 0.018450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5161 %
|
||
|
||
||T1||/||T2|| : 12.0085
|
||
|
||
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 | | 0.206879 |
|
||
| 1 2 | 2 2 | 160 | | 0.765130 |
|
||
| 1 2 | 3 2 | 161 | | -0.484820 |
|
||
| 1 2 | 5 2 | 163 | | -0.301700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.017878 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.016597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2180 % / 0.6102 %
|
||
|
||
||T1||/||T2|| : 10.9428
|
||
|
||
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 | | 0.597442 |
|
||
| 1 2 | 3 2 | 161 | | 0.728647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020415 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3795163810 10.3271660560
|
||
2 0.4577498185 12.4560061823
|
||
3 0.5233018831 14.2397685997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.023421939170134
|
||
@@ 3 2 -458.945188501655878
|
||
@@ 3 3 -458.879636436987994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0179 %
|
||
|
||
Double Excitation Contribution : 2.9821 %
|
||
|
||
||T1||/||T2|| : 5.7038
|
||
|
||
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 | | 0.960553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077152 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2864 %
|
||
|
||
Double Excitation Contribution : 2.7136 %
|
||
|
||
||T1||/||T2|| : 5.9876
|
||
|
||
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 | | 0.890356 |
|
||
| 1 3 | 3 2 | 183 | | -0.326494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045610 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.056864 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.197268
|
||
|
||
Printed all double excitations greater than 0.032946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2494 %
|
||
|
||
Double Excitation Contribution : 2.7506 %
|
||
|
||
||T1||/||T2|| : 5.9461
|
||
|
||
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 | | 0.385896 |
|
||
| 1 3 | 3 2 | 183 | | 0.850265 |
|
||
| 1 3 | 5 2 | 185 | | 0.226865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.036894 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.033754 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.049924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.197230
|
||
|
||
Printed all double excitations greater than 0.033170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3682302232 10.0200540809
|
||
2 0.4288635636 11.6699712029
|
||
3 0.5049657897 13.7408181168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.034708096932548
|
||
@@ 3 2 -458.974074756514710
|
||
@@ 3 3 -458.897972530408083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.6191 %
|
||
|
||
||T1||/||T2|| : 10.7936
|
||
|
||
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 | | 0.941913 |
|
||
| 1 3 | 3 2 | 183 | | 0.285753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028987 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027511 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199147
|
||
|
||
|
||
Printed all double excitations greater than 0.018450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5161 %
|
||
|
||
||T1||/||T2|| : 12.0085
|
||
|
||
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 | | 0.206879 |
|
||
| 1 3 | 2 2 | 182 | | 0.765130 |
|
||
| 1 3 | 3 2 | 183 | | -0.484820 |
|
||
| 1 3 | 5 2 | 185 | | -0.301700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.017878 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.016597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2180 % / 0.6102 %
|
||
|
||
||T1||/||T2|| : 10.9428
|
||
|
||
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 | | 0.597442 |
|
||
| 1 3 | 3 2 | 183 | | 0.728647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020415 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
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 0.5263519000 14.3227637816
|
||
2 0.5298914002 14.4190784809
|
||
3 0.5895630491 16.0428266439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -458.876586420081537
|
||
@@ 4 2 -458.873046919900389
|
||
@@ 4 3 -458.813375271061318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1747 %
|
||
|
||
Double Excitation Contribution : 2.8253 %
|
||
|
||
||T1||/||T2|| : 5.8647
|
||
|
||
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 | | 0.691408 |
|
||
| 3 2 | 1 2 | 79 | | 0.691410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050231 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044730 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044730 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.197154
|
||
|
||
Printed all double excitations greater than 0.033617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3155 %
|
||
|
||
Double Excitation Contribution : 2.6845 %
|
||
|
||
||T1||/||T2|| : 6.0208
|
||
|
||
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 | | -0.689901 |
|
||
| 3 2 | 1 2 | 79 | | 0.689902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042006 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042006 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042006 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.197297
|
||
|
||
Printed all double excitations greater than 0.032769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6709 %
|
||
|
||
Double Excitation Contribution : 2.3291 %
|
||
|
||
||T1||/||T2|| : 6.4757
|
||
|
||
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 | | -0.690725 |
|
||
| 3 2 | 2 2 | 80 | | 0.690712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007202 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007202 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009262 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008696 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009262 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.006345 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008696 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.006345 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008241 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022729 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011596 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010668 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022729 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010668 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008296 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.012002 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019368 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008362 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.010355 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.013163 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019368 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010355 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.013163 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022729 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019368 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010668 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010355 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.013163 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008296 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008241 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.012002 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022730 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019368 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011596 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008363 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010668 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.010355 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.013163 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.006904 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008882 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.013001 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007459 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007721 |
|
||
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | -0.006424 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007721 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.006903 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.006903 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008882 |
|
||
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | -0.006424 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008882 |
|
||
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | 0.006424 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.006904 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008882 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.013001 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007721 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007459 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.013001 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.013001 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | -0.006424 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007721 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007459 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007459 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.007165 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010533 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011703 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.009069 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.007165 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007649 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009100 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016062 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011460 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009327 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013028 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007235 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011712 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011727 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006917 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011703 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.006236 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021214 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010700 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011643 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013028 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007464 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007916 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008114 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007188 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011727 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006917 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011703 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.007165 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.006236 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011727 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.010273 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006332 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.006917 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012686 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009392 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013028 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010557 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010031 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008245 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013028 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.006236 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.006236 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010533 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011703 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.009070 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.007165 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010701 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011644 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013028 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007464 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007649 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009100 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010558 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010031 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008245 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013028 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013028 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011712 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012686 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007916 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008114 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007235 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011727 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.010274 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006332 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.006917 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009393 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013028 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021214 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016063 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011460 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009327 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
Printed all double excitations greater than 0.006105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
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 0.5144654549 13.9993171548
|
||
2 0.5310855177 14.4515720699
|
||
3 0.5615908575 15.2816645926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -458.888472865266522
|
||
@@ 4 2 -458.871852802440401
|
||
@@ 4 3 -458.841347462606620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1860 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 11.4730
|
||
|
||
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 | | 0.691293 |
|
||
| 3 2 | 1 2 | 79 | | 0.691295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019341 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1973 % / 0.6691 %
|
||
|
||
||T1||/||T2|| : 10.6966
|
||
|
||
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 | | -0.697294 |
|
||
| 3 2 | 1 2 | 79 | | 0.697297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024056 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 0.4194 %
|
||
|
||
||T1||/||T2|| : 13.5412
|
||
|
||
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 | | 0.688701 |
|
||
| 3 2 | 2 2 | 80 | | 0.688744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003659 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003659 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004556 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004253 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004556 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003016 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004253 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003015 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.002968 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004329 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006151 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002980 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.003977 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004157 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010569 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005114 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005178 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003359 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003490 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003229 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004190 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008209 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004868 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.005783 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004157 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010569 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004189 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008208 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005114 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004868 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.005783 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.002968 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004328 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006151 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005176 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002980 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003358 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.003977 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003490 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003228 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003253 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004933 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003531 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004716 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003531 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003731 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004699 |
|
||
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003120 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004517 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003730 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004813 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004700 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006258 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003748 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003718 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004716 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006371 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006258 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003252 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004649 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003120 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003748 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004003 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004933 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003156 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003718 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005010 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004685 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003401 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005707 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004419 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.002992 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003504 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003218 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003613 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004358 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006263 |
|
||
| 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | 0.002983 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005618 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004579 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003346 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004489 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003678 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010596 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003806 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005355 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004367 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003237 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003779 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003114 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003937 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003481 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003397 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005586 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003626 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | 0.003047 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005205 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005756 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005019 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003094 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003412 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006066 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004102 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003604 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004553 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006396 |
|
||
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003409 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004863 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003988 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003305 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003397 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003678 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005008 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004683 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003400 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005705 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004418 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.002992 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003504 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003806 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005355 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004367 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003218 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003612 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004358 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004862 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003988 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003305 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003408 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004488 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005586 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006066 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003237 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003779 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003113 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003936 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003346 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | 0.003047 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005205 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005756 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005019 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003093 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003411 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004553 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006396 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010595 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004101 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006261 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003603 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003626 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005618 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | -0.002983 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004579 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002946
|
||
|
||
|
||
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 : -459.4029383201204269
|
||
Iter. 1: Coupled cluster CCSD energy : -459.4121911739723032
|
||
Iter. 2: Coupled cluster CCSD energy : -459.4163880900139816
|
||
Iter. 3: Coupled cluster CCSD energy : -459.4162981860864647
|
||
Iter. 4: Coupled cluster CCSD energy : -459.4162717971366874
|
||
Iter. 5: Coupled cluster CCSD energy : -459.4162781438153615
|
||
Iter. 6: Coupled cluster CCSD energy : -459.4162775392153435
|
||
Iter. 7: Coupled cluster CCSD energy : -459.4162775252852953
|
||
Iter. 8: Coupled cluster CCSD energy : -459.4162775649750756
|
||
Iter. 9: Coupled cluster CCSD energy : -459.4162775572993951
|
||
|
||
CCSD energy converged to within 0.10D-07 is -459.416277557299
|
||
Final 2-norm of the CC vector function: 3.67216099D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.0351469041
|
||
|
||
Total RSTAR energy: -459.4029383201
|
||
|
||
Total CCSD energy: -459.4162775573
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5235687510 14.2470304444
|
||
2 0.5632965931 15.3280800182
|
||
3 0.5691461055 15.4872533481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.892708806276971
|
||
@@ 1 2 -458.852980964230255
|
||
@@ 1 3 -458.847131451807400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8806 %
|
||
|
||
Double Excitation Contribution : 3.1194 %
|
||
|
||
||T1||/||T2|| : 5.5729
|
||
|
||
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 | | -0.689998 |
|
||
| 3 3 | 1 2 | 285 | | 0.689998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052971 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196856
|
||
|
||
Printed all double excitations greater than 0.035324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8767 %
|
||
|
||
Double Excitation Contribution : 5.1233 %
|
||
|
||
||T1||/||T2|| : 4.3033
|
||
|
||
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 | | 0.833551 |
|
||
| 1 1 | 3 5 | 175 | | 0.196816 |
|
||
| 2 2 | 1 2 | 239 | | -0.290177 |
|
||
| 3 3 | 1 2 | 285 | | -0.290177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049492 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.054793 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.049068 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.054793 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.049068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1738 %
|
||
|
||
Double Excitation Contribution : 4.8262 %
|
||
|
||
||T1||/||T2|| : 4.4407
|
||
|
||
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 | | 0.450529 |
|
||
| 1 1 | 2 5 | 174 | | 0.259758 |
|
||
| 2 2 | 1 2 | 239 | | 0.575926 |
|
||
| 3 3 | 1 2 | 285 | | 0.575926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.044365 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.064332 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.044365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195114
|
||
|
||
Printed all double excitations greater than 0.043937
|
||
|
||
--------------------------
|
||
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 0.4920723265 13.3899691350
|
||
2 0.5125175706 13.9463125287
|
||
3 0.5248243708 14.2811975956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.924205230816028
|
||
@@ 1 2 -458.903759986673606
|
||
@@ 1 3 -458.891453186536467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 0.4376 %
|
||
|
||
||T1||/||T2|| : 11.8632
|
||
|
||
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 | | 0.662154 |
|
||
| 3 3 | 1 2 | 285 | | 0.662154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.016799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1689 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 10.3687
|
||
|
||
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 | | -0.689398 |
|
||
| 3 3 | 1 2 | 285 | | 0.689398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1661 % / 0.5549 %
|
||
|
||
||T1||/||T2|| : 11.7348
|
||
|
||
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 | | 0.647377 |
|
||
| 3 3 | 2 2 | 286 | | 0.647377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.004560 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.003584 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003565 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004463 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004437 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004790 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004405 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004140 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006842 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003788 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006820 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.005891 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.004792 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003415 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008281 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003784 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006319 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003767 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004460 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004265 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003462 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005229 |
|
||
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003715 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003472 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004829 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003934 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005198 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004463 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004437 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004790 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004405 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004140 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006842 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003788 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006820 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.005891 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.004792 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003415 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008281 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003784 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006319 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003767 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004460 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004265 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003462 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005229 |
|
||
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003715 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003472 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004829 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003934 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005198 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.012259 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005714 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008516 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005527 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007791 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004473 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005527 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007791 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007093 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003510 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003972 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004668 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007093 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003510 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003972 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003703 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004473 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003703 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004668 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.012259 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005714 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003581 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003579 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005166 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003861 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005465 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.012290 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003778 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006275 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010055 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003876 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006299 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007570 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003954 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004140 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.012290 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006275 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010055 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006299 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007570 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003622 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003738 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010047 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003738 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010047 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003622 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003581 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003579 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005166 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004140 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.012290 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006275 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010055 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006299 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007570 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003861 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005465 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.012290 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003778 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006275 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010055 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003876 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006299 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007570 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003954 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003622 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9178
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.003396
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3787167828 10.3054078823
|
||
2 0.4549900132 12.3809080600
|
||
3 0.5200786970 14.1520612424
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.037560774543749
|
||
@@ 2 2 -458.961287544132063
|
||
@@ 2 3 -458.896198860340519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4023 %
|
||
|
||
Double Excitation Contribution : 3.5977 %
|
||
|
||
||T1||/||T2|| : 5.1764
|
||
|
||
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 | | 0.955106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080855 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.039500 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.196369
|
||
|
||
Printed all double excitations greater than 0.037935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4234 %
|
||
|
||
Double Excitation Contribution : 3.5766 %
|
||
|
||
||T1||/||T2|| : 5.1922
|
||
|
||
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 | | 0.878670 |
|
||
| 1 2 | 3 2 | 161 | | -0.335669 |
|
||
| 1 2 | 5 2 | 163 | | -0.197838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045151 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051125 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2951 %
|
||
|
||
Double Excitation Contribution : 3.7049 %
|
||
|
||
||T1||/||T2|| : 5.0982
|
||
|
||
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 | | 0.398735 |
|
||
| 1 2 | 3 2 | 161 | | 0.836323 |
|
||
| 1 2 | 5 2 | 163 | | 0.228848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.056697 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.039500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
Printed all double excitations greater than 0.038496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3671298756 9.9901120986
|
||
2 0.4264259806 11.6036411941
|
||
3 0.5027792040 13.6813180923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.049147681749105
|
||
@@ 2 2 -458.989851576738658
|
||
@@ 2 3 -458.913498353319596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.7701 %
|
||
|
||
||T1||/||T2|| : 10.0330
|
||
|
||
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 | | 0.937241 |
|
||
| 1 2 | 3 2 | 161 | | 0.296388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030733 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1647 % / 0.6974 %
|
||
|
||
||T1||/||T2|| : 10.7237
|
||
|
||
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 | | 0.219094 |
|
||
| 1 2 | 2 2 | 160 | | 0.758321 |
|
||
| 1 2 | 3 2 | 161 | | -0.484984 |
|
||
| 1 2 | 5 2 | 163 | | -0.307593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2053 % / 0.8020 %
|
||
|
||
||T1||/||T2|| : 9.9133
|
||
|
||
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 | | 0.601963 |
|
||
| 1 2 | 3 2 | 161 | | 0.721972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021291 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3787167828 10.3054078823
|
||
2 0.4549900132 12.3809080600
|
||
3 0.5200786970 14.1520612424
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.037560774544318
|
||
@@ 3 2 -458.961287544132404
|
||
@@ 3 3 -458.896198860340519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4023 %
|
||
|
||
Double Excitation Contribution : 3.5977 %
|
||
|
||
||T1||/||T2|| : 5.1764
|
||
|
||
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 | | 0.955106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080855 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.039500 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.196369
|
||
|
||
Printed all double excitations greater than 0.037935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4234 %
|
||
|
||
Double Excitation Contribution : 3.5766 %
|
||
|
||
||T1||/||T2|| : 5.1922
|
||
|
||
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 | | 0.878670 |
|
||
| 1 3 | 3 2 | 183 | | -0.335669 |
|
||
| 1 3 | 5 2 | 185 | | -0.197838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045151 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060859 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2951 %
|
||
|
||
Double Excitation Contribution : 3.7049 %
|
||
|
||
||T1||/||T2|| : 5.0982
|
||
|
||
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 | | 0.398735 |
|
||
| 1 3 | 3 2 | 183 | | 0.836323 |
|
||
| 1 3 | 5 2 | 185 | | 0.228848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.039500 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.056697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
Printed all double excitations greater than 0.038496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3671298755 9.9901120985
|
||
2 0.4264259806 11.6036411941
|
||
3 0.5027792040 13.6813180923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.049147681749787
|
||
@@ 3 2 -458.989851576739341
|
||
@@ 3 3 -458.913498353320392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.7701 %
|
||
|
||
||T1||/||T2|| : 10.0330
|
||
|
||
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 | | 0.937241 |
|
||
| 1 3 | 3 2 | 183 | | 0.296388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030733 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1647 % / 0.6974 %
|
||
|
||
||T1||/||T2|| : 10.7237
|
||
|
||
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 | | 0.219094 |
|
||
| 1 3 | 2 2 | 182 | | 0.758321 |
|
||
| 1 3 | 3 2 | 183 | | -0.484984 |
|
||
| 1 3 | 5 2 | 185 | | -0.307593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2053 % / 0.8020 %
|
||
|
||
||T1||/||T2|| : 9.9133
|
||
|
||
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 | | 0.601963 |
|
||
| 1 3 | 3 2 | 183 | | 0.721972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021291 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5235687164 14.2470295025
|
||
2 0.5271429596 14.3442896083
|
||
3 0.5834279456 15.8758819857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -458.892708840891942
|
||
@@ 4 2 -458.889134597660131
|
||
@@ 4 3 -458.832849611729614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2651 %
|
||
|
||
Double Excitation Contribution : 3.7349 %
|
||
|
||
||T1||/||T2|| : 5.0769
|
||
|
||
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 | | 0.687803 |
|
||
| 3 2 | 1 2 | 79 | | 0.687803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057181 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048424 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048424 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196230
|
||
|
||
Printed all double excitations greater than 0.038652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4618 %
|
||
|
||
Double Excitation Contribution : 3.5382 %
|
||
|
||
||T1||/||T2|| : 5.2214
|
||
|
||
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 | | -0.685926 |
|
||
| 3 2 | 1 2 | 79 | | 0.685926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045449 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045449 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045449 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.196430
|
||
|
||
Printed all double excitations greater than 0.037620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4430 %
|
||
|
||
Double Excitation Contribution : 3.5570 %
|
||
|
||
||T1||/||T2|| : 5.2070
|
||
|
||
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 | | -0.685539 |
|
||
| 3 2 | 2 2 | 80 | | 0.685535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008272 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009749 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008273 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009749 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009837 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.026907 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.014846 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007912 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013787 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026907 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013787 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011141 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015608 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025760 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012614 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013600 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015465 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025760 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013601 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015465 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026908 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025760 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013787 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013601 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015465 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011141 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009837 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015608 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.026908 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025761 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.014846 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012614 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007912 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013787 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013601 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015465 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.009196 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012890 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.015089 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008786 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007684 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007684 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.009196 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.009196 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012890 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012890 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.009196 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012890 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.015089 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007684 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008786 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.015089 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.015089 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007684 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008786 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008786 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008811 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013535 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019457 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.010603 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011066 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009846 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008811 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007781 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010015 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018106 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011634 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009666 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018189 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013105 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.016962 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010297 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019457 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009846 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009981 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028617 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.014810 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014071 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018189 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011152 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008618 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007831 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.016962 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010297 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019457 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009846 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008811 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016962 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013658 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008239 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010297 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013333 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009330 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018189 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010028 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008262 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008323 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018189 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009981 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013535 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019457 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010603 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011066 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009846 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008811 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.014810 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014071 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018189 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011152 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007781 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010015 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010028 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008262 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008323 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018189 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018189 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013105 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013333 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008618 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016962 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013658 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008239 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010297 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009330 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018189 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028618 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018106 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011635 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009666 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
Printed all double excitations greater than 0.007544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5125176346 13.9463142693
|
||
2 0.5278123923 14.3625057990
|
||
3 0.5575279556 15.1711074070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -458.903759922705092
|
||
@@ 4 2 -458.888465164951356
|
||
@@ 4 3 -458.858749601722252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1689 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 10.3688
|
||
|
||
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 | | 0.689398 |
|
||
| 3 2 | 1 2 | 79 | | 0.689398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021456 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1835 % / 0.9128 %
|
||
|
||
||T1||/||T2|| : 9.4983
|
||
|
||
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 | | -0.696145 |
|
||
| 3 2 | 1 2 | 79 | | 0.696145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027444 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 0.6371 %
|
||
|
||
||T1||/||T2|| : 11.4190
|
||
|
||
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 | | 0.687084 |
|
||
| 3 2 | 2 2 | 80 | | 0.687085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003759 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003759 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004544 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005019 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004544 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003593 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005019 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003593 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003694 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004883 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006551 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003831 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004694 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003813 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013423 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006922 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005389 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003581 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003789 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004470 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011999 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.006724 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007255 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003813 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013423 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004471 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011999 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006922 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.006724 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007255 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003694 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004883 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006551 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005389 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003831 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003581 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004694 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003789 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005324 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003584 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004880 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003584 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005258 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006949 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004699 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005258 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003835 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005476 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006949 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007653 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004028 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004516 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004880 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006178 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007653 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004937 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004028 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004099 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005324 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004516 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.006534 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004984 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003739 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003872 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.009969 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005340 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005488 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004993 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004591 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003934 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005066 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006802 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005862 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004945 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004757 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004106 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014305 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005026 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006636 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005847 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003607 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003732 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004531 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004029 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003672 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004619 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003536 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003703 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005173 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008726 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006888 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004127 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005216 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006949 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004377 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004752 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009203 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004985 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003662 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003672 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003536 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004106 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.006534 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004984 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003739 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003872 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009969 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005340 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005488 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004993 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004591 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005026 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006636 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005847 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003607 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003934 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005066 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004985 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003662 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004757 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004619 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006949 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003732 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004531 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005173 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008726 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006888 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004127 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005216 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004752 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009203 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014305 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004377 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006802 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003703 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005862 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004945 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.003490
|
||
|
||
|
||
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 : -459.4162775572993951
|
||
Iter. 1: Coupled cluster CC3 energy : -459.4263215143278103
|
||
Iter. 2: Coupled cluster CC3 energy : -459.4266947032597841
|
||
Iter. 3: Coupled cluster CC3 energy : -459.4268409654667380
|
||
Iter. 4: Coupled cluster CC3 energy : -459.4268428218469467
|
||
Iter. 5: Coupled cluster CC3 energy : -459.4268388176326994
|
||
Iter. 6: Coupled cluster CC3 energy : -459.4268394897108010
|
||
Iter. 7: Coupled cluster CC3 energy : -459.4268395346068132
|
||
Iter. 8: Coupled cluster CC3 energy : -459.4268395342762688
|
||
|
||
CC3 energy converged to within 0.10D-07 is -459.426839534276
|
||
Final 2-norm of the CC vector function: 6.42553376D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.0351469041
|
||
|
||
Total RSTAR energy: -459.4162775573
|
||
|
||
Total CC3 energy: -459.4268395343
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.569146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5212877289 14.1849606745
|
||
2 0.5596113664 15.2277998993
|
||
3 0.5650056836 15.3745867386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.905551805394282
|
||
@@ 1 2 -458.867228167880569
|
||
@@ 1 3 -458.861833850626454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2904 %
|
||
|
||
Double Excitation Contribution : 3.7096 %
|
||
|
||
||T1||/||T2|| : 5.0948
|
||
|
||
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 | | -0.688052 |
|
||
| 3 3 | 1 2 | 285 | | 0.688052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196255
|
||
|
||
Printed all double excitations greater than 0.038520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3215 %
|
||
|
||
Double Excitation Contribution : 6.6785 %
|
||
|
||
||T1||/||T2|| : 3.7381
|
||
|
||
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 | | 0.847503 |
|
||
| 1 1 | 3 5 | 175 | | 0.194600 |
|
||
| 2 2 | 1 2 | 239 | | -0.261879 |
|
||
| 3 3 | 1 2 | 285 | | -0.261879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058842 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067865 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058502 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067865 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.193206
|
||
|
||
Printed all double excitations greater than 0.051686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0484 %
|
||
|
||
Double Excitation Contribution : 5.9516 %
|
||
|
||
||T1||/||T2|| : 3.9752
|
||
|
||
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 | | 0.378856 |
|
||
| 1 1 | 2 5 | 174 | | 0.261693 |
|
||
| 2 2 | 1 2 | 239 | | 0.596443 |
|
||
| 3 3 | 1 2 | 285 | | 0.596443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052762 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.081228 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193957
|
||
|
||
Printed all double excitations greater than 0.048792
|
||
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= 0.565006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521290 14.185013
|
||
2 0.559617 15.227961
|
||
3 0.565007 15.374610
|
||
|
||
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 -458.861832987458968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2904 %
|
||
|
||
Double Excitation Contribution : 3.7096 %
|
||
|
||
||T1||/||T2|| : 5.0948
|
||
|
||
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 | | -0.688052 |
|
||
| 3 3 | 1 2 | 285 | | 0.688052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196255
|
||
|
||
Printed all double excitations greater than 0.038520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3242 %
|
||
|
||
Double Excitation Contribution : 6.6758 %
|
||
|
||
||T1||/||T2|| : 3.7389
|
||
|
||
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 | | 0.847447 |
|
||
| 1 1 | 3 5 | 175 | | 0.194585 |
|
||
| 2 2 | 1 2 | 239 | | -0.261985 |
|
||
| 3 3 | 1 2 | 285 | | -0.261985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058825 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067838 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058488 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067838 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.193209
|
||
|
||
Printed all double excitations greater than 0.051675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0476 %
|
||
|
||
Double Excitation Contribution : 5.9524 %
|
||
|
||
||T1||/||T2|| : 3.9749
|
||
|
||
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 | | 0.379068 |
|
||
| 1 1 | 2 5 | 174 | | 0.261662 |
|
||
| 2 2 | 1 2 | 239 | | 0.596379 |
|
||
| 3 3 | 1 2 | 285 | | 0.596379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052757 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.081219 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193956
|
||
|
||
Printed all double excitations greater than 0.048795
|
||
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= 0.559617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521292 14.185080
|
||
2 0.559619 15.228021
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -458.867220047023011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2904 %
|
||
|
||
Double Excitation Contribution : 3.7096 %
|
||
|
||
||T1||/||T2|| : 5.0948
|
||
|
||
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 | | -0.688052 |
|
||
| 3 3 | 1 2 | 285 | | 0.688052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196255
|
||
|
||
Printed all double excitations greater than 0.038520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3242 %
|
||
|
||
Double Excitation Contribution : 6.6758 %
|
||
|
||
||T1||/||T2|| : 3.7389
|
||
|
||
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 | | 0.847447 |
|
||
| 1 1 | 3 5 | 175 | | 0.194585 |
|
||
| 2 2 | 1 2 | 239 | | -0.261985 |
|
||
| 3 3 | 1 2 | 285 | | -0.261985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058825 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067838 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058488 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067838 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.193209
|
||
|
||
Printed all double excitations greater than 0.051675
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521344 14.186492
|
||
|
||
Converged root to diff. -0.000052 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -458.905495546839688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3008 %
|
||
|
||
Double Excitation Contribution : 3.6992 %
|
||
|
||
||T1||/||T2|| : 5.1022
|
||
|
||
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 | | -0.688091 |
|
||
| 3 3 | 1 2 | 285 | | 0.688091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059523 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
Printed all double excitations greater than 0.038467
|
||
|
||
--------------------------
|
||
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= 0.524824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4912566523 13.3677735104
|
||
2 0.5108233888 13.9002114958
|
||
3 0.5244773732 14.2717553113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.935582882014046
|
||
@@ 1 2 -458.916016145484548
|
||
@@ 1 3 -458.902362161087240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3408 % / 0.5000 %
|
||
|
||
||T1||/||T2|| : 10.8597
|
||
|
||
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 | | 0.663214 |
|
||
| 3 3 | 1 2 | 285 | | 0.663214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9387
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.9152 %
|
||
|
||
||T1||/||T2|| : 9.3972
|
||
|
||
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 | | -0.689478 |
|
||
| 3 3 | 1 2 | 285 | | 0.689478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1927 % / 0.6483 %
|
||
|
||
||T1||/||T2|| : 10.8589
|
||
|
||
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 | | -0.215015 |
|
||
| 1 1 | 3 5 | 175 | | -0.205399 |
|
||
| 2 2 | 2 2 | 240 | | 0.644566 |
|
||
| 3 3 | 2 2 | 286 | | 0.644566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005832 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004166 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004177 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003879 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004841 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004915 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005415 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004675 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004429 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.007385 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003995 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004652 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009004 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003926 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007511 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005649 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003895 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009715 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004578 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007165 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004115 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004823 |
|
||
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003672 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004517 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005415 |
|
||
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003871 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003745 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.005176 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004072 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005814 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003879 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004841 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004915 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005415 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004675 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004429 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.007385 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003995 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004652 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009004 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003926 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007511 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005649 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003895 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009715 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004578 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007165 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004115 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004823 |
|
||
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003672 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004517 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005415 |
|
||
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003871 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003745 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.005176 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004072 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005814 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.013627 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006038 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009631 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.006624 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.009033 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004684 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.006624 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.009033 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007716 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003865 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004312 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004870 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007716 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003865 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004312 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003877 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004684 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003877 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004870 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.013627 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006038 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003713 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005349 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004127 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006000 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013177 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003981 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006519 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010924 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004188 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006557 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007892 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004090 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004429 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013177 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006519 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010924 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006557 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007892 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003727 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003853 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010597 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003853 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010597 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003727 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003713 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005349 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004429 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013177 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006519 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010924 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006557 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007892 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004127 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006000 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013177 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003981 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006519 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010924 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004188 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006557 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007892 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004090 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003727 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.003668
|
||
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= 0.524477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491257 13.367772
|
||
2 0.510823 13.900209
|
||
3 0.524477 14.271756
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -458.902362118881513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3408 % / 0.5000 %
|
||
|
||
||T1||/||T2|| : 10.8597
|
||
|
||
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 | | 0.663214 |
|
||
| 3 3 | 1 2 | 285 | | 0.663214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9387
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.9152 %
|
||
|
||
||T1||/||T2|| : 9.3972
|
||
|
||
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 | | -0.689478 |
|
||
| 3 3 | 1 2 | 285 | | 0.689478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1927 % / 0.6483 %
|
||
|
||
||T1||/||T2|| : 10.8589
|
||
|
||
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 | | -0.215015 |
|
||
| 1 1 | 3 5 | 175 | | -0.205399 |
|
||
| 2 2 | 2 2 | 240 | | 0.644566 |
|
||
| 3 3 | 2 2 | 286 | | 0.644566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005832 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004166 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004177 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003879 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004841 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004915 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005415 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004675 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004429 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.007385 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003995 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004652 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009004 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003926 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007510 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005649 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003895 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009715 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004578 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007165 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004115 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004823 |
|
||
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003672 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004517 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005415 |
|
||
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003871 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003745 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.005176 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004072 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005814 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003879 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004841 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004915 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005415 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004675 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004429 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.007385 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003995 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004652 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009004 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003926 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007510 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005649 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003895 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009715 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004578 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007165 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004115 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004823 |
|
||
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003672 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004517 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005415 |
|
||
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003871 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003745 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.005176 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004072 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005814 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.013627 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006038 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009631 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.006624 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.009033 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004684 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.006624 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.009033 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007716 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003865 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004312 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004870 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007716 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003865 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004312 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003877 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004684 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003877 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004870 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.013627 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006038 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003713 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005349 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004127 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006000 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013177 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003981 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006519 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010924 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004188 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006557 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007892 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004090 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004429 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013177 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006519 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010924 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006557 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007892 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003727 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003853 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010597 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003853 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010597 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003727 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003713 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005349 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004429 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013177 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006519 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010924 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006557 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007892 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004127 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006000 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013177 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003981 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006519 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010924 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004188 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006557 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007892 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004090 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003727 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.003668
|
||
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= 0.510823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491266 13.368017
|
||
2 0.510820 13.900114
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -458.916019738884415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3405 % / 0.4996 %
|
||
|
||
||T1||/||T2|| : 10.8639
|
||
|
||
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 | | 0.663219 |
|
||
| 3 3 | 1 2 | 285 | | 0.663219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9387
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.9152 %
|
||
|
||
||T1||/||T2|| : 9.3972
|
||
|
||
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 | | -0.689478 |
|
||
| 3 3 | 1 2 | 285 | | 0.689478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021163
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491262 13.367916
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -458.935577655803911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3405 % / 0.4996 %
|
||
|
||
||T1||/||T2|| : 10.8639
|
||
|
||
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 | | 0.663219 |
|
||
| 3 3 | 1 2 | 285 | | 0.663219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9387
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.520079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3761017987 10.2342505466
|
||
2 0.4528700973 12.3232222140
|
||
3 0.5180125394 14.0958382365
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.050737735572397
|
||
@@ 2 2 -458.973969437006645
|
||
@@ 2 3 -458.908826994827166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5813 %
|
||
|
||
Double Excitation Contribution : 4.4187 %
|
||
|
||
||T1||/||T2|| : 4.6509
|
||
|
||
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 | | 0.951342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093226 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042308 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7462 %
|
||
|
||
Double Excitation Contribution : 4.2538 %
|
||
|
||
||T1||/||T2|| : 4.7443
|
||
|
||
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 | | 0.879604 |
|
||
| 1 2 | 3 2 | 161 | | -0.328285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054576 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.059058 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.195700
|
||
|
||
Printed all double excitations greater than 0.041249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6007 %
|
||
|
||
Double Excitation Contribution : 4.3993 %
|
||
|
||
||T1||/||T2|| : 4.6616
|
||
|
||
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 | | 0.387881 |
|
||
| 1 2 | 3 2 | 161 | | 0.837207 |
|
||
| 1 2 | 5 2 | 163 | | 0.228631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064387 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195551
|
||
|
||
Printed all double excitations greater than 0.041949
|
||
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= 0.518013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376103 10.234275
|
||
2 0.452872 12.323261
|
||
3 0.518014 14.095874
|
||
|
||
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 -458.908825669252622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5813 %
|
||
|
||
Double Excitation Contribution : 4.4187 %
|
||
|
||
||T1||/||T2|| : 4.6509
|
||
|
||
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 | | 0.951342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093227 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042308 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7462 %
|
||
|
||
Double Excitation Contribution : 4.2538 %
|
||
|
||
||T1||/||T2|| : 4.7443
|
||
|
||
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 | | 0.879606 |
|
||
| 1 2 | 3 2 | 161 | | -0.328282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054577 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.059058 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.195700
|
||
|
||
Printed all double excitations greater than 0.041249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6007 %
|
||
|
||
Double Excitation Contribution : 4.3993 %
|
||
|
||
||T1||/||T2|| : 4.6616
|
||
|
||
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 | | 0.387874 |
|
||
| 1 2 | 3 2 | 161 | | 0.837210 |
|
||
| 1 2 | 5 2 | 163 | | 0.228633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064387 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195551
|
||
|
||
Printed all double excitations greater than 0.041949
|
||
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= 0.452872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376174 10.236229
|
||
2 0.452946 12.325296
|
||
|
||
Converged root to diff. -0.000075 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -458.973893230747251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6041 %
|
||
|
||
Double Excitation Contribution : 4.3959 %
|
||
|
||
||T1||/||T2|| : 4.6635
|
||
|
||
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 | | 0.951467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092844 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042253 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195555
|
||
|
||
Printed all double excitations greater than 0.041933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7627 %
|
||
|
||
Double Excitation Contribution : 4.2373 %
|
||
|
||
||T1||/||T2|| : 4.7540
|
||
|
||
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 | | 0.879714 |
|
||
| 1 2 | 3 2 | 161 | | -0.328274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054307 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.058850 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041169
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376256 10.238445
|
||
|
||
Converged root to diff. -0.000081 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.050583609201055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6284 %
|
||
|
||
Double Excitation Contribution : 4.3716 %
|
||
|
||
||T1||/||T2|| : 4.6771
|
||
|
||
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 | | 0.951597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092438 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042194 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195580
|
||
|
||
Printed all double excitations greater than 0.041817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.502779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3652473291 9.9388854035
|
||
2 0.4253692935 11.5748872774
|
||
3 0.5010570209 13.6344551078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.061592205188560
|
||
@@ 2 2 -459.001470240745959
|
||
@@ 2 3 -458.925782513338504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
|
||
|
||
||T1||/||T2|| : 9.0010
|
||
|
||
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 | | 0.938074 |
|
||
| 1 2 | 3 2 | 161 | | 0.290989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035705 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024381 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
|
||
|
||
||T1||/||T2|| : 9.8033
|
||
|
||
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 | | 0.209089 |
|
||
| 1 2 | 2 2 | 160 | | 0.764889 |
|
||
| 1 2 | 3 2 | 161 | | -0.480877 |
|
||
| 1 2 | 5 2 | 163 | | -0.303435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022043 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 8.9457
|
||
|
||
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 | | 0.594090 |
|
||
| 1 2 | 3 2 | 161 | | 0.726933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025339 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022219
|
||
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= 0.501057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365246 9.938855
|
||
2 0.425369 11.574880
|
||
3 0.501056 13.634432
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -458.925783371662646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
|
||
|
||
||T1||/||T2|| : 9.0010
|
||
|
||
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 | | 0.938077 |
|
||
| 1 2 | 3 2 | 161 | | 0.290984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035705 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024381 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
|
||
|
||
||T1||/||T2|| : 9.8033
|
||
|
||
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 | | 0.209079 |
|
||
| 1 2 | 2 2 | 160 | | 0.764893 |
|
||
| 1 2 | 3 2 | 161 | | -0.480876 |
|
||
| 1 2 | 5 2 | 163 | | -0.303434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022044 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 8.9457
|
||
|
||
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 | | 0.594083 |
|
||
| 1 2 | 3 2 | 161 | | 0.726938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025339 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022219
|
||
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= 0.425369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365314 9.940700
|
||
2 0.425437 11.576741
|
||
|
||
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.001402125607399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2727 % / 0.9392 %
|
||
|
||
||T1||/||T2|| : 9.0285
|
||
|
||
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 | | 0.938126 |
|
||
| 1 2 | 3 2 | 161 | | 0.290962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035530 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024200 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 0.8243 %
|
||
|
||
||T1||/||T2|| : 9.8241
|
||
|
||
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 | | 0.209091 |
|
||
| 1 2 | 2 2 | 160 | | 0.764951 |
|
||
| 1 2 | 3 2 | 161 | | -0.480855 |
|
||
| 1 2 | 5 2 | 163 | | -0.303397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021944 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020253
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365368 9.942156
|
||
|
||
Converged root to diff. -0.000053 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.061472018672873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 0.9355 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.938166 |
|
||
| 1 2 | 3 2 | 161 | | 0.290937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035414 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024087 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.520079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3761017987 10.2342505466
|
||
2 0.4528700973 12.3232222141
|
||
3 0.5180125394 14.0958382364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.050737735572284
|
||
@@ 3 2 -458.973969437004712
|
||
@@ 3 3 -458.908826994830918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5813 %
|
||
|
||
Double Excitation Contribution : 4.4187 %
|
||
|
||
||T1||/||T2|| : 4.6509
|
||
|
||
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 | | 0.951342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093226 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042308 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7462 %
|
||
|
||
Double Excitation Contribution : 4.2538 %
|
||
|
||
||T1||/||T2|| : 4.7443
|
||
|
||
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 | | 0.879604 |
|
||
| 1 3 | 3 2 | 183 | | -0.328285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054576 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069628 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.059058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.195700
|
||
|
||
Printed all double excitations greater than 0.041249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6007 %
|
||
|
||
Double Excitation Contribution : 4.3993 %
|
||
|
||
||T1||/||T2|| : 4.6616
|
||
|
||
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 | | 0.387881 |
|
||
| 1 3 | 3 2 | 183 | | 0.837207 |
|
||
| 1 3 | 5 2 | 185 | | 0.228631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044273 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195551
|
||
|
||
Printed all double excitations greater than 0.041949
|
||
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= 0.518013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376103 10.234275
|
||
2 0.452872 12.323261
|
||
3 0.518014 14.095874
|
||
|
||
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 -458.908825669255009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5813 %
|
||
|
||
Double Excitation Contribution : 4.4187 %
|
||
|
||
||T1||/||T2|| : 4.6509
|
||
|
||
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 | | 0.951342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093227 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042308 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7462 %
|
||
|
||
Double Excitation Contribution : 4.2538 %
|
||
|
||
||T1||/||T2|| : 4.7443
|
||
|
||
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 | | 0.879606 |
|
||
| 1 3 | 3 2 | 183 | | -0.328282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054577 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069628 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.059058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.195700
|
||
|
||
Printed all double excitations greater than 0.041249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6007 %
|
||
|
||
Double Excitation Contribution : 4.3993 %
|
||
|
||
||T1||/||T2|| : 4.6616
|
||
|
||
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 | | 0.387874 |
|
||
| 1 3 | 3 2 | 183 | | 0.837210 |
|
||
| 1 3 | 5 2 | 185 | | 0.228633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044272 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195551
|
||
|
||
Printed all double excitations greater than 0.041949
|
||
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= 0.452872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376174 10.236229
|
||
2 0.452946 12.325296
|
||
|
||
Converged root to diff. -0.000075 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -458.973893230746398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6041 %
|
||
|
||
Double Excitation Contribution : 4.3959 %
|
||
|
||
||T1||/||T2|| : 4.6635
|
||
|
||
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 | | 0.951467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092844 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042253 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195555
|
||
|
||
Printed all double excitations greater than 0.041933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7627 %
|
||
|
||
Double Excitation Contribution : 4.2373 %
|
||
|
||
||T1||/||T2|| : 4.7540
|
||
|
||
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 | | 0.879714 |
|
||
| 1 3 | 3 2 | 183 | | -0.328274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054307 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069392 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.058850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041169
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376256 10.238445
|
||
|
||
Converged root to diff. -0.000081 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.050583609200999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6284 %
|
||
|
||
Double Excitation Contribution : 4.3716 %
|
||
|
||
||T1||/||T2|| : 4.6771
|
||
|
||
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 | | 0.951597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092438 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042194 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195580
|
||
|
||
Printed all double excitations greater than 0.041817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.502779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3652473291 9.9388854035
|
||
2 0.4253692935 11.5748872774
|
||
3 0.5010570209 13.6344551079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.061592205188447
|
||
@@ 3 2 -459.001470240745277
|
||
@@ 3 3 -458.925782513334980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
|
||
|
||
||T1||/||T2|| : 9.0010
|
||
|
||
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 | | 0.938074 |
|
||
| 1 3 | 3 2 | 183 | | 0.290989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035705 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034054 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
|
||
|
||
||T1||/||T2|| : 9.8033
|
||
|
||
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 | | 0.209089 |
|
||
| 1 3 | 2 2 | 182 | | 0.764889 |
|
||
| 1 3 | 3 2 | 183 | | -0.480877 |
|
||
| 1 3 | 5 2 | 185 | | -0.303435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022043 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 8.9457
|
||
|
||
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 | | 0.594090 |
|
||
| 1 3 | 3 2 | 183 | | 0.726933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025339 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022219
|
||
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= 0.501057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365246 9.938855
|
||
2 0.425369 11.574880
|
||
3 0.501056 13.634432
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -458.925783371672708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
|
||
|
||
||T1||/||T2|| : 9.0010
|
||
|
||
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 | | 0.938077 |
|
||
| 1 3 | 3 2 | 183 | | 0.290984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035705 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034054 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
|
||
|
||
||T1||/||T2|| : 9.8033
|
||
|
||
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 | | 0.209079 |
|
||
| 1 3 | 2 2 | 182 | | 0.764893 |
|
||
| 1 3 | 3 2 | 183 | | -0.480876 |
|
||
| 1 3 | 5 2 | 185 | | -0.303434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022044 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 8.9457
|
||
|
||
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 | | 0.594083 |
|
||
| 1 3 | 3 2 | 183 | | 0.726938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025339 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022219
|
||
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= 0.425369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365314 9.940700
|
||
2 0.425437 11.576741
|
||
|
||
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.001402125608195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2727 % / 0.9392 %
|
||
|
||
||T1||/||T2|| : 9.0285
|
||
|
||
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 | | 0.938126 |
|
||
| 1 3 | 3 2 | 183 | | 0.290962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035530 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033842 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 0.8243 %
|
||
|
||
||T1||/||T2|| : 9.8241
|
||
|
||
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 | | 0.209091 |
|
||
| 1 3 | 2 2 | 182 | | 0.764951 |
|
||
| 1 3 | 3 2 | 183 | | -0.480855 |
|
||
| 1 3 | 5 2 | 185 | | -0.303397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021944 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020253
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365368 9.942156
|
||
|
||
Converged root to diff. -0.000053 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.061472018673214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 0.9355 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.938166 |
|
||
| 1 3 | 3 2 | 183 | | 0.290937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035414 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033707 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.583428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5212709814 14.1845049531
|
||
2 0.5248897058 14.2829754514
|
||
3 0.5824384210 15.8489556535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -458.905568552848763
|
||
@@ 4 2 -458.901949828511817
|
||
@@ 4 3 -458.844401113237097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5134 %
|
||
|
||
Double Excitation Contribution : 4.4866 %
|
||
|
||
||T1||/||T2|| : 4.6140
|
||
|
||
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 | | 0.685271 |
|
||
| 3 2 | 1 2 | 79 | | 0.685271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055972 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055972 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195462
|
||
|
||
Printed all double excitations greater than 0.042363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6946 %
|
||
|
||
Double Excitation Contribution : 4.3054 %
|
||
|
||
||T1||/||T2|| : 4.7145
|
||
|
||
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 | | -0.683538 |
|
||
| 3 2 | 1 2 | 79 | | 0.683538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053140 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053140 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053140 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195647
|
||
|
||
Printed all double excitations greater than 0.041499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9487 %
|
||
|
||
Double Excitation Contribution : 4.0513 %
|
||
|
||
||T1||/||T2|| : 4.8666
|
||
|
||
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 | | -0.684193 |
|
||
| 3 2 | 2 2 | 80 | | 0.684193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008648 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009999 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008648 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009999 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010653 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028688 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015692 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008203 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014264 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028688 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014264 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012568 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.017533 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028080 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013560 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014229 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016162 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028080 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014229 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016162 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028688 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028080 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014264 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014229 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016162 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012568 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010653 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.017533 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028688 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028080 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015692 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013560 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008203 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014264 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014229 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016162 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.010704 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014450 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016240 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009093 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008240 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008240 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.010704 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.010704 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014450 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014450 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.010704 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014450 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016240 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.008240 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009093 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016240 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016240 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.008240 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009093 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009093 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009155 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015581 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021349 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011363 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012097 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010392 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009155 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008529 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010836 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019719 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012335 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010137 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018831 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013751 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018116 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010749 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021349 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010392 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010147 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032231 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015881 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014978 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018831 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011479 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008969 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008160 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018116 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010749 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021349 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010392 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009155 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018116 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014600 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008600 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010749 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015998 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010224 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018831 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010906 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008592 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008616 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018831 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010147 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015581 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021349 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011363 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012097 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010392 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009155 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015881 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014978 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018831 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011479 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008529 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010836 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010906 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008592 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008616 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018831 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018831 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013751 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015998 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008969 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018116 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014600 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008600 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010749 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010224 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018831 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032231 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019719 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012335 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010137 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195907
|
||
|
||
Printed all double excitations greater than 0.008051
|
||
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= 0.582438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521272 14.184526
|
||
2 0.524890 14.282992
|
||
3 0.582439 15.848977
|
||
|
||
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 -458.844400315066537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5134 %
|
||
|
||
Double Excitation Contribution : 4.4866 %
|
||
|
||
||T1||/||T2|| : 4.6140
|
||
|
||
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 | | 0.685271 |
|
||
| 3 2 | 1 2 | 79 | | 0.685271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055972 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055972 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195462
|
||
|
||
Printed all double excitations greater than 0.042363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6946 %
|
||
|
||
Double Excitation Contribution : 4.3054 %
|
||
|
||
||T1||/||T2|| : 4.7145
|
||
|
||
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 | | -0.683538 |
|
||
| 3 2 | 1 2 | 79 | | 0.683538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053140 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053140 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053140 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195647
|
||
|
||
Printed all double excitations greater than 0.041499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9487 %
|
||
|
||
Double Excitation Contribution : 4.0513 %
|
||
|
||
||T1||/||T2|| : 4.8666
|
||
|
||
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 | | -0.684193 |
|
||
| 3 2 | 2 2 | 80 | | 0.684193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008648 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009999 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008648 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009999 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010653 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028688 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015692 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008203 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014264 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028688 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014264 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012568 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.017533 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028080 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013560 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014229 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016162 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028080 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014229 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016162 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028688 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028080 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014264 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014229 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016162 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012568 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010653 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.017533 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028688 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028080 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015692 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013560 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008203 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014264 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014229 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016162 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.010704 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014450 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016240 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009093 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008240 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008240 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.010704 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.010703 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014450 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014449 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.010703 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014450 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016240 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.008240 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009093 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016240 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016240 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.008240 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009093 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009093 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009155 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015581 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021349 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011363 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012097 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010392 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009155 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008529 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010836 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019719 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012335 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010137 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018831 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013751 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018116 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010749 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021349 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010392 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010147 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032231 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015881 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014978 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018831 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011479 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008969 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008160 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018116 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010749 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021349 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010392 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009155 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018116 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014600 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008600 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010749 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015998 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010224 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018831 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010906 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008592 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008616 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018831 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010147 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015581 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021349 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011363 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012097 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010392 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009155 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015881 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014978 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018831 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011479 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008529 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010836 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010906 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008592 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008616 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018831 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018831 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013751 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015998 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008969 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018116 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014600 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008600 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010749 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010224 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018831 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032231 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019719 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012335 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010137 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195907
|
||
|
||
Printed all double excitations greater than 0.008051
|
||
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= 0.524890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521340 14.186377
|
||
2 0.524949 14.284594
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -458.901890355540729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5303 %
|
||
|
||
Double Excitation Contribution : 4.4697 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
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 | | 0.685333 |
|
||
| 3 2 | 1 2 | 79 | | 0.685333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062798 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055790 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055790 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7109 %
|
||
|
||
Double Excitation Contribution : 4.2891 %
|
||
|
||
||T1||/||T2|| : 4.7239
|
||
|
||
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 | | -0.683598 |
|
||
| 3 2 | 1 2 | 79 | | 0.683598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052962 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052962 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052962 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041420
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521342 14.186450
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -458.905497064767303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5303 %
|
||
|
||
Double Excitation Contribution : 4.4697 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
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 | | 0.685333 |
|
||
| 3 2 | 1 2 | 79 | | 0.685333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062798 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055790 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055790 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.557528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5107936615 13.8994025757
|
||
2 0.5258756649 14.3098047652
|
||
3 0.5573189185 15.1654192184
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -458.916045872755262
|
||
@@ 4 2 -458.900963869341126
|
||
@@ 4 3 -458.869520615791259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 0.9172 %
|
||
|
||
||T1||/||T2|| : 9.3870
|
||
|
||
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 | | 0.689468 |
|
||
| 3 2 | 1 2 | 79 | | 0.689468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025316 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021202 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021202 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2270 % / 1.1082 %
|
||
|
||
||T1||/||T2|| : 8.5965
|
||
|
||
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 | | -0.695515 |
|
||
| 3 2 | 1 2 | 79 | | 0.695515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030553 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.7283 %
|
||
|
||
||T1||/||T2|| : 10.6596
|
||
|
||
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 | | 0.687795 |
|
||
| 3 2 | 2 2 | 80 | | 0.687795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003825 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003825 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004725 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005152 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004725 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003764 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005152 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003764 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003910 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005299 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006983 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004052 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004869 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004017 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014333 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007189 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005963 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003911 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003948 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004819 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013131 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007036 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007591 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004017 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014333 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004819 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013131 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007189 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007036 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007591 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003910 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005299 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006983 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005963 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004052 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003911 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004869 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003948 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005596 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003801 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005178 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003801 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.006204 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007864 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005629 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.006204 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004668 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006382 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007864 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008316 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004219 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004687 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005178 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006863 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008316 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005313 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004219 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004367 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005596 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004687 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007504 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005652 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004073 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004271 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011001 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005760 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005976 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005298 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004794 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004304 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005489 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007432 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006227 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005179 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005015 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004651 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016248 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005479 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007126 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006102 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003757 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003934 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004712 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004205 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004179 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005618 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004088 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003996 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005535 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009394 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007364 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004319 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005476 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008118 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004821 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005157 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009561 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005393 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003747 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004179 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004088 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004651 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007504 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005652 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004073 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004271 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011001 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005760 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005976 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005298 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004794 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005479 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007126 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006102 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003757 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004304 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005489 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005393 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003747 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005015 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005618 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008118 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003934 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004712 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005535 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009394 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007364 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004319 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005476 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005157 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009561 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016248 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004821 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007432 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003996 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006227 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005179 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.003736
|
||
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= 0.557319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510794 13.899401
|
||
2 0.525876 14.309803
|
||
3 0.557319 15.165420
|
||
|
||
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 -458.869520579298694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 0.9172 %
|
||
|
||
||T1||/||T2|| : 9.3870
|
||
|
||
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 | | 0.689468 |
|
||
| 3 2 | 1 2 | 79 | | 0.689468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025316 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021202 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021202 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2270 % / 1.1082 %
|
||
|
||
||T1||/||T2|| : 8.5965
|
||
|
||
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 | | -0.695515 |
|
||
| 3 2 | 1 2 | 79 | | 0.695515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030553 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.7283 %
|
||
|
||
||T1||/||T2|| : 10.6596
|
||
|
||
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 | | 0.687795 |
|
||
| 3 2 | 2 2 | 80 | | 0.687795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003825 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003825 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004725 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005152 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004725 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003764 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005152 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003764 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003910 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005299 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006983 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004052 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004869 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004017 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014333 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007189 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005963 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003911 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003948 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004819 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013131 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007036 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007591 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004017 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014333 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004819 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013131 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007189 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007036 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007591 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003910 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005299 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006983 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005963 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004052 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003911 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004869 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003948 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005596 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003801 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005178 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003801 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.006204 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007864 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005629 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.006204 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004668 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006382 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007864 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008316 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004219 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004687 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005178 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006863 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008316 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005313 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004219 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004367 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005596 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004687 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007504 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005652 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004073 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004271 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011001 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005760 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005976 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005298 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004794 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004304 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005489 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007432 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006227 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005179 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005015 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004651 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016248 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005479 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007126 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006102 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003757 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003934 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004712 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004205 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004179 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005618 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004088 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003996 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005535 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009394 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007364 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004319 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005476 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008118 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004821 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005157 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009561 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005393 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003747 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004179 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004088 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004651 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007504 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005652 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004073 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004271 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011001 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005760 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005976 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005298 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004794 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005479 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007126 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006102 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003757 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004304 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005489 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005393 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003747 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005015 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005618 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008118 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003934 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004712 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005535 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009394 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007364 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004319 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005476 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005157 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009561 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016248 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004821 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007432 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003996 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006227 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005179 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.003736
|
||
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= 0.525876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510823 13.900189
|
||
2 0.525909 14.310721
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -458.900930185842526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.9154 %
|
||
|
||
||T1||/||T2|| : 9.3962
|
||
|
||
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 | | 0.689478 |
|
||
| 3 2 | 1 2 | 79 | | 0.689478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025272 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2265 % / 1.1059 %
|
||
|
||
||T1||/||T2|| : 8.6054
|
||
|
||
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 | | -0.695526 |
|
||
| 3 2 | 1 2 | 79 | | 0.695526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030513 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023086
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510819 13.900084
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -458.916020847895425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.9154 %
|
||
|
||
||T1||/||T2|| : 9.3962
|
||
|
||
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 | | 0.689478 |
|
||
| 3 2 | 1 2 | 79 | | 0.689478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025272 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021166
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.0351469041
|
||
Total MP2 energy: -459.4017657789
|
||
Total CC2 energy: -459.4029383201
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5263519 | 14.32276 | 115520.884 | 97.67 |
|
||
| ^1A1 | 2 | 0.5670234 | 15.42949 | 124447.247 | 96.82 |
|
||
| ^1A1 | 3 | 0.5726089 | 15.58148 | 125673.127 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4933866 | 13.42573 | 108285.844 | 99.42 |
|
||
| ^3A1 | 2 | 0.5144649 | 13.99930 | 112911.991 | 99.25 |
|
||
| ^3A1 | 3 | 0.5280692 | 14.36949 | 115897.796 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3795164 | 10.32717 | 83294.217 | 97.02 |
|
||
| ^1B1 | 2 | 0.4577498 | 12.45601 | 100464.472 | 97.29 |
|
||
| ^1B1 | 3 | 0.5233019 | 14.23977 | 114851.487 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3682302 | 10.02005 | 80817.192 | 99.15 |
|
||
| ^3B1 | 2 | 0.4288636 | 11.66997 | 94124.672 | 99.31 |
|
||
| ^3B1 | 3 | 0.5049658 | 13.74082 | 110827.180 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3795164 | 10.32717 | 83294.217 | 97.02 |
|
||
| ^1B2 | 2 | 0.4577498 | 12.45601 | 100464.472 | 97.29 |
|
||
| ^1B2 | 3 | 0.5233019 | 14.23977 | 114851.487 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3682302 | 10.02005 | 80817.192 | 99.15 |
|
||
| ^3B2 | 2 | 0.4288636 | 11.66997 | 94124.672 | 99.31 |
|
||
| ^3B2 | 3 | 0.5049658 | 13.74082 | 110827.180 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5263519 | 14.32276 | 115520.888 | 97.17 |
|
||
| ^1A2 | 2 | 0.5298914 | 14.41908 | 116297.719 | 97.32 |
|
||
| ^1A2 | 3 | 0.5895630 | 16.04283 | 129394.132 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5144655 | 13.99932 | 112912.115 | 99.25 |
|
||
| ^3A2 | 2 | 0.5310855 | 14.45157 | 116559.797 | 99.13 |
|
||
| ^3A2 | 3 | 0.5615909 | 15.28166 | 123254.945 | 99.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -458.8765864374
|
||
2 ^1A1 -458.8359149345
|
||
3 ^1A1 -458.8303294168
|
||
1 ^3A1 -458.9095517087
|
||
2 ^3A1 -458.8884734320
|
||
3 ^3A1 -458.8748691028
|
||
1 ^1B1 -459.0234219392
|
||
2 ^1B1 -458.9451885017
|
||
3 ^1B1 -458.8796364370
|
||
1 ^3B1 -459.0347080969
|
||
2 ^3B1 -458.9740747565
|
||
3 ^3B1 -458.8979725304
|
||
1 ^1B2 -459.0234219392
|
||
2 ^1B2 -458.9451885017
|
||
3 ^1B2 -458.8796364370
|
||
1 ^3B2 -459.0347080969
|
||
2 ^3B2 -458.9740747565
|
||
3 ^3B2 -458.8979725304
|
||
1 ^1A2 -458.8765864201
|
||
2 ^1A2 -458.8730469199
|
||
3 ^1A2 -458.8133752711
|
||
1 ^3A2 -458.8884728653
|
||
2 ^3A2 -458.8718528024
|
||
3 ^3A2 -458.8413474626
|
||
|
||
|
||
Total SCF energy: -459.0351469041
|
||
Total RSTAR energy: -459.4029383201
|
||
Total CCSD energy: -459.4162775573
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5235688 | 14.24703 | 114910.058 | 96.88 |
|
||
| ^1A1 | 2 | 0.5632966 | 15.32808 | 123629.311 | 94.88 |
|
||
| ^1A1 | 3 | 0.5691461 | 15.48725 | 124913.131 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4920723 | 13.38997 | 107997.391 | 99.29 |
|
||
| ^3A1 | 2 | 0.5125176 | 13.94631 | 112484.604 | 99.08 |
|
||
| ^3A1 | 3 | 0.5248244 | 14.28120 | 115185.634 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3787168 | 10.30541 | 83118.726 | 96.40 |
|
||
| ^1B1 | 2 | 0.4549900 | 12.38091 | 99858.764 | 96.42 |
|
||
| ^1B1 | 3 | 0.5200787 | 14.15206 | 114144.079 | 96.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3671299 | 9.99011 | 80575.693 | 99.02 |
|
||
| ^3B1 | 2 | 0.4264260 | 11.60364 | 93589.684 | 99.14 |
|
||
| ^3B1 | 3 | 0.5027792 | 13.68132 | 110347.279 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3787168 | 10.30541 | 83118.726 | 96.40 |
|
||
| ^1B2 | 2 | 0.4549900 | 12.38091 | 99858.764 | 96.42 |
|
||
| ^1B2 | 3 | 0.5200787 | 14.15206 | 114144.079 | 96.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3671299 | 9.99011 | 80575.693 | 99.02 |
|
||
| ^3B2 | 2 | 0.4264260 | 11.60364 | 93589.684 | 99.14 |
|
||
| ^3B2 | 3 | 0.5027792 | 13.68132 | 110347.279 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5235687 | 14.24703 | 114910.050 | 96.27 |
|
||
| ^1A2 | 2 | 0.5271430 | 14.34429 | 115694.506 | 96.46 |
|
||
| ^1A2 | 3 | 0.5834279 | 15.87588 | 128047.632 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5125176 | 13.94631 | 112484.618 | 99.08 |
|
||
| ^3A2 | 2 | 0.5278124 | 14.36251 | 115841.429 | 98.90 |
|
||
| ^3A2 | 3 | 0.5575280 | 15.17111 | 122363.241 | 99.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -458.8927088063
|
||
2 ^1A1 -458.8529809642
|
||
3 ^1A1 -458.8471314518
|
||
1 ^3A1 -458.9242052308
|
||
2 ^3A1 -458.9037599867
|
||
3 ^3A1 -458.8914531865
|
||
1 ^1B1 -459.0375607745
|
||
2 ^1B1 -458.9612875441
|
||
3 ^1B1 -458.8961988603
|
||
1 ^3B1 -459.0491476817
|
||
2 ^3B1 -458.9898515767
|
||
3 ^3B1 -458.9134983533
|
||
1 ^1B2 -459.0375607745
|
||
2 ^1B2 -458.9612875441
|
||
3 ^1B2 -458.8961988603
|
||
1 ^3B2 -459.0491476817
|
||
2 ^3B2 -458.9898515767
|
||
3 ^3B2 -458.9134983533
|
||
1 ^1A2 -458.8927088409
|
||
2 ^1A2 -458.8891345977
|
||
3 ^1A2 -458.8328496117
|
||
1 ^3A2 -458.9037599227
|
||
2 ^3A2 -458.8884651650
|
||
3 ^3A2 -458.8587496017
|
||
|
||
|
||
Total SCF energy: -459.0351469041
|
||
Total RSTAR energy: -459.4162775573
|
||
Total CC3 energy: -459.4268395343
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5213440 | 14.18649 | 114421.778 | 96.30 |
|
||
| ^1A1 | 2 | 0.5596195 | 15.22802 | 122822.280 | 93.32 |
|
||
| ^1A1 | 3 | 0.5650065 | 15.37461 | 124004.602 | 94.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4912619 | 13.36792 | 107819.519 | 99.16 |
|
||
| ^3A1 | 2 | 0.5108198 | 13.90011 | 112111.985 | 98.88 |
|
||
| ^3A1 | 3 | 0.5244774 | 14.27176 | 115109.486 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3762559 | 10.23844 | 82578.630 | 95.63 |
|
||
| ^1B1 | 2 | 0.4529463 | 12.32530 | 99410.222 | 95.76 |
|
||
| ^1B1 | 3 | 0.5180139 | 14.09587 | 113690.901 | 95.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3653675 | 9.94216 | 80188.900 | 98.79 |
|
||
| ^3B1 | 2 | 0.4254374 | 11.57674 | 93372.718 | 98.97 |
|
||
| ^3B1 | 3 | 0.5010562 | 13.63443 | 109969.116 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3762559 | 10.23844 | 82578.630 | 95.63 |
|
||
| ^1B2 | 2 | 0.4529463 | 12.32530 | 99410.222 | 95.76 |
|
||
| ^1B2 | 3 | 0.5180139 | 14.09587 | 113690.901 | 95.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3653675 | 9.94216 | 80188.900 | 98.79 |
|
||
| ^3B2 | 2 | 0.4254374 | 11.57674 | 93372.718 | 98.97 |
|
||
| ^3B2 | 3 | 0.5010562 | 13.63443 | 109969.116 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5213425 | 14.18645 | 114421.445 | 95.53 |
|
||
| ^1A2 | 2 | 0.5249492 | 14.28459 | 115213.026 | 95.71 |
|
||
| ^1A2 | 3 | 0.5824392 | 15.84898 | 127830.632 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5108187 | 13.90008 | 112111.742 | 98.88 |
|
||
| ^3A2 | 2 | 0.5259093 | 14.31072 | 115423.759 | 98.67 |
|
||
| ^3A2 | 3 | 0.5573190 | 15.16542 | 122317.371 | 99.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -458.9054955468
|
||
2 ^1A1 -458.8672200470
|
||
3 ^1A1 -458.8618329875
|
||
1 ^3A1 -458.9355776558
|
||
2 ^3A1 -458.9160197389
|
||
3 ^3A1 -458.9023621189
|
||
1 ^1B1 -459.0505836092
|
||
2 ^1B1 -458.9738932307
|
||
3 ^1B1 -458.9088256693
|
||
1 ^3B1 -459.0614720187
|
||
2 ^3B1 -459.0014021256
|
||
3 ^3B1 -458.9257833717
|
||
1 ^1B2 -459.0505836092
|
||
2 ^1B2 -458.9738932307
|
||
3 ^1B2 -458.9088256693
|
||
1 ^3B2 -459.0614720187
|
||
2 ^3B2 -459.0014021256
|
||
3 ^3B2 -458.9257833717
|
||
1 ^1A2 -458.9054970648
|
||
2 ^1A2 -458.9018903555
|
||
3 ^1A2 -458.8444003151
|
||
1 ^3A2 -458.9160208479
|
||
2 ^3A2 -458.9009301858
|
||
3 ^3A2 -458.8695205793
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 39067.890 10697.715
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:02:01 2020
|
||
Host name : nazare074.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 10 hours 51 minutes 12 seconds
|
||
Total wall time used in DALTON: 2 hours 58 minutes 19 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:02:01 2020
|
||
Host name : nazare074.cluster
|