8409 lines
342 KiB
Plaintext
8409 lines
342 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:35:54 2020
|
||
Host name : nazare095.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 3.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 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 0.09244385 Isotope 1
|
||
1 : 0.00000000 0.00000000 -3.20755615 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 -3.2075561535
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.987278 0.000000 1.000000 0.000000
|
||
IC 2.987278 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 169177.11 MHz ( 5.643141 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.151515151515 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.63601076 -4.15832431 -13.87067687
|
||
|
||
|
||
Time used in DERHAM is 0.20 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120115 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.87 seconds
|
||
Total CPU time used in HERMIT: 3.41 seconds
|
||
Total wall time used in HERMIT: 0.87 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
|
||
-104.884257 -10.683723 -8.072319 -2.407274 -0.661603
|
||
-0.333481 -0.222224 -0.189731 -0.021535
|
||
|
||
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 19:35:55 2020
|
||
Host name : nazare095.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 0.87 seconds
|
||
WALL time used in FORMSUP is 0.29 seconds
|
||
@ 1 -459.975118520 1.40D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.004273
|
||
@ MULPOP H 0.08; Cl -0.08;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.035044036 2.64D-01 -5.99D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999684
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.039168641 8.20D-02 -4.12D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001151
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.039651884 2.03D-02 -4.83D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000711
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.039733896 6.31D-03 -8.20D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000746
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.039742891 1.64D-03 -8.99D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000755
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.039743325 2.52D-04 -4.34D-07 5 2 2 0
|
||
Virial theorem: -V/T = 2.000757
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.039743334 6.22D-05 -8.91D-09 5 2 2 0
|
||
Virial theorem: -V/T = 2.000757
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.039743334 1.22D-05 -5.22D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000757
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.039743334 1.37D-06 -1.94D-11 5 2 2 0
|
||
Virial theorem: -V/T = 2.000757
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -460.039743334 3.19D-07 -2.84D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -460.039743334336 3.19D-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 -104.86054135 -10.58025168 -8.04676824 -1.06445354 -0.52990808
|
||
0.01119468 0.23411897 0.25208514 0.35632768 0.52569573
|
||
0.61742277 0.93354596 0.94190409 1.12965336 1.38910999
|
||
1.45812140 1.47900765 1.51783003 1.96107207 2.12580731
|
||
2.23759824 2.35061461 2.46814826 3.07977735 3.21111013
|
||
|
||
2 B1 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960
|
||
1.13961375 1.45077788 1.56720151 1.62837407 1.89517860
|
||
2.31250134 2.58662201 3.93040936 3.98368104 4.05324239
|
||
4.30265244 4.49903523 4.52931990 5.99024571 6.22899200
|
||
6.53872286 8.45242958
|
||
|
||
3 B2 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960
|
||
1.13961375 1.45077788 1.56720151 1.62837407 1.89517860
|
||
2.31250134 2.58662201 3.93040936 3.98368104 4.05324239
|
||
4.30265244 4.49903523 4.52931990 5.99024571 6.22899200
|
||
6.53872286 8.45242958
|
||
|
||
4 A2 0.52569573 1.47900765 1.51783003 2.12580731 3.92862908
|
||
3.94860187 4.01909592 4.30219904 6.10139483 8.08984984
|
||
8.71561018
|
||
|
||
E(LUMO) : 0.01119468 au (symmetry 1)
|
||
- E(HOMO) : -0.46685582 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.47805050 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.736 0.506
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.039743334336
|
||
@ Nuclear repulsion: 5.151515151515
|
||
@ Electronic energy: -465.191258485851
|
||
|
||
@ Final gradient norm: 0.000000318687
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:35:55 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 -0.0004 -0.0002 0.1516 0.5852 0.6705 0.1093
|
||
2 H :s 0.0000 0.0000 -0.0001 -0.0049 -0.0199 0.0106 -0.2285
|
||
3 H :s -0.0000 0.0003 -0.0001 -0.0343 -0.0334 -0.3071 2.1451
|
||
4 H :s -0.0000 0.0002 -0.0000 -0.0347 -0.0591 0.9496 -1.7476
|
||
5 H :pz -0.0000 -0.0000 -0.0000 -0.0018 0.0024 0.0155 -0.0649
|
||
6 H :pz 0.0000 -0.0001 -0.0000 0.0155 0.0060 -0.0742 0.2378
|
||
7 H :pz -0.0000 0.0001 -0.0001 0.0082 0.0287 0.0118 -0.1305
|
||
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106
|
||
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106
|
||
10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0008 0.0024 -0.0101
|
||
11 H :dxx 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299
|
||
12 H :dyy 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299
|
||
13 H :dzz 0.0000 0.0000 -0.0000 0.0030 0.0033 0.0236 -0.1261
|
||
14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262
|
||
15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262
|
||
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0067 -0.0240
|
||
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059
|
||
18 Cl :s 0.0025 -1.0030 0.0014 -0.0008 -0.0067 -0.0071 -0.0999
|
||
19 Cl :s 0.0065 -0.0088 -0.0076 0.9720 -0.1804 -0.2167 -0.1876
|
||
20 Cl :s 0.0011 0.0093 -0.0009 0.0164 0.0106 0.0565 1.8734
|
||
21 Cl :s -0.0034 -0.0167 0.0011 -0.0333 0.0002 0.2521 -1.4885
|
||
22 Cl :s -0.0015 0.0007 0.0021 -0.0048 -0.0979 -1.0070 -3.3441
|
||
23 Cl :pz -0.0022 -0.0046 0.9877 -0.0001 0.0105 -0.0920 0.0332
|
||
24 Cl :pz -0.0070 -0.0257 -0.0389 -0.0147 -0.7019 0.2430 0.3470
|
||
25 Cl :pz 0.0041 0.0163 0.0253 0.0121 0.0080 0.4261 -0.1509
|
||
26 Cl :pz 0.0043 0.0162 0.0254 -0.0182 -0.0421 -0.6991 0.2987
|
||
27 Cl :pz 0.0016 0.0059 0.0081 0.0035 0.0204 0.6194 -0.2067
|
||
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406
|
||
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406
|
||
30 Cl :dzz -0.0006 -0.0002 -0.0011 0.0020 0.0159 0.0180 0.0843
|
||
31 Cl :dxx -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519
|
||
32 Cl :dyy -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519
|
||
33 Cl :dzz -0.0000 0.0050 0.0056 -0.0004 -0.0106 -0.0104 0.2383
|
||
34 Cl :dxx -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576
|
||
35 Cl :dyy -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576
|
||
36 Cl :dzz -0.0001 0.0009 0.0002 0.0040 0.0298 0.0964 0.7919
|
||
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360
|
||
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360
|
||
42 Cl :fzzz -0.0001 -0.0004 -0.0010 0.0013 0.0007 0.0952 -0.0334
|
||
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140
|
||
44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0024 -0.0032 0.0281
|
||
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286
|
||
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140
|
||
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286
|
||
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0032 0.0046 0.0170
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s -0.0351 -0.1911 0.0000 -0.1753 0.7143 -0.6637 -2.3751
|
||
2 H :s -0.1311 -0.0472 -0.0000 -0.1737 -0.0298 0.0326 -1.4654
|
||
3 H :s 1.1459 0.1160 -0.0000 1.5350 0.3740 -0.1519 6.9790
|
||
4 H :s -1.2131 2.1026 -0.0000 -0.6179 0.5185 -1.7020 -0.0402
|
||
5 H :pz 0.0019 0.1591 0.0000 -0.4549 0.4380 -0.6122 0.2552
|
||
6 H :pz 0.0059 -0.5710 -0.0000 1.6449 -1.6355 2.2751 -0.9808
|
||
7 H :pz 0.1258 0.5545 0.0000 -0.9583 1.7830 -2.2131 1.2600
|
||
8 H :dxx -0.0038 0.0017 0.0013 -0.0052 0.0100 -0.0078 -0.0256
|
||
9 H :dyy -0.0038 0.0017 -0.0013 -0.0052 0.0100 -0.0078 -0.0256
|
||
10 H :dzz -0.0062 0.0015 0.0000 -0.0077 -0.0007 -0.0016 -0.0341
|
||
11 H :dxx -0.0690 -0.0107 -0.0078 -0.0911 0.0259 -0.0261 -0.5571
|
||
12 H :dyy -0.0690 -0.0107 0.0078 -0.0911 0.0259 -0.0261 -0.5571
|
||
13 H :dzz -0.0511 0.0428 -0.0000 -0.0447 0.1124 -0.1082 -0.4631
|
||
14 H :fxxz 0.0009 0.0597 0.0003 -0.1668 0.1629 -0.2214 0.0878
|
||
15 H :fyyz 0.0009 0.0597 -0.0003 -0.1668 0.1629 -0.2214 0.0878
|
||
16 H :fzzz -0.0002 0.0605 0.0000 -0.1676 0.1643 -0.2313 0.0983
|
||
17 Cl :s 0.0114 -0.0060 -0.0000 -0.0026 0.0239 0.0208 -0.0025
|
||
18 Cl :s 0.1912 -0.1031 0.0000 -0.0462 0.4556 0.4003 -0.0469
|
||
19 Cl :s 0.2316 -0.1199 -0.0000 -0.0900 1.7054 1.5515 -0.1576
|
||
20 Cl :s -3.8839 2.3738 -0.0000 0.9412 -8.7173 -8.4670 1.2183
|
||
21 Cl :s 1.7640 0.0764 0.0000 -0.8198 10.9950 7.6931 -1.3737
|
||
22 Cl :s 10.3393 -9.1799 0.0000 -1.4081 8.2649 15.7542 -2.2197
|
||
23 Cl :pz -0.3930 -1.0013 -0.0000 -0.5277 -0.4292 0.0132 -0.9444
|
||
24 Cl :pz -1.5251 -3.9099 -0.0000 -1.9269 -1.0869 -0.1782 -2.9626
|
||
25 Cl :pz 1.9127 4.4108 0.0000 2.3334 3.0956 -0.6139 5.2931
|
||
26 Cl :pz -3.3656 -7.1264 0.0000 -3.8405 -6.4112 1.5641 -9.4678
|
||
27 Cl :pz 1.0503 3.9097 0.0000 1.2213 1.5852 -1.6131 2.2223
|
||
28 Cl :dxx -0.1146 0.0489 -0.0684 0.0748 -0.2182 -0.2372 0.0513
|
||
29 Cl :dyy -0.1146 0.0489 0.0684 0.0748 -0.2182 -0.2372 0.0513
|
||
30 Cl :dzz -0.1015 0.0891 0.0000 -0.0705 -0.2421 -0.1350 -0.0252
|
||
31 Cl :dxx -0.5157 0.3381 -0.0532 0.1130 -1.1645 -1.1431 0.1112
|
||
32 Cl :dyy -0.5157 0.3381 0.0532 0.1130 -1.1645 -1.1431 0.1112
|
||
33 Cl :dzz -0.5229 0.2913 -0.0000 0.1718 -1.2046 -1.2000 0.2844
|
||
34 Cl :dxx -1.7681 1.3800 -0.4864 0.5523 -2.3087 -3.3693 0.4196
|
||
35 Cl :dyy -1.7681 1.3800 0.4864 0.5523 -2.3087 -3.3693 0.4196
|
||
36 Cl :dzz -1.8038 1.1712 -0.0000 -0.1230 -3.2138 -2.3260 -0.0886
|
||
37 Cl :fxxz 0.0137 0.0213 -0.0001 0.0070 0.0381 -0.0179 0.0456
|
||
38 Cl :fyyz 0.0137 0.0213 0.0001 0.0070 0.0381 -0.0179 0.0456
|
||
39 Cl :fzzz 0.0076 0.0074 -0.0000 0.0059 0.0208 -0.0007 0.0255
|
||
40 Cl :fxxz 0.4382 0.9216 0.0035 0.5029 0.8506 -0.2016 1.2335
|
||
41 Cl :fyyz 0.4382 0.9216 -0.0035 0.5029 0.8506 -0.2016 1.2335
|
||
42 Cl :fzzz 0.4605 0.9792 -0.0000 0.5155 0.9189 -0.2701 1.4444
|
||
43 Cl :g500 -0.0304 0.0135 0.0084 0.0086 -0.0668 -0.0587 0.0171
|
||
44 Cl :g500 -0.0608 0.0270 -0.0000 0.0172 -0.1336 -0.1175 0.0342
|
||
45 Cl :g500 -0.0588 0.0419 0.0071 0.0182 -0.1134 -0.1187 0.0094
|
||
46 Cl :g500 -0.0304 0.0135 -0.0084 0.0086 -0.0668 -0.0587 0.0171
|
||
47 Cl :g500 -0.0588 0.0419 -0.0071 0.0182 -0.1134 -0.1187 0.0094
|
||
48 Cl :g500 -0.0289 0.0252 0.0000 -0.0007 -0.0524 -0.0556 -0.0123
|
||
|
||
Orbital 15
|
||
1 H :s -0.6474
|
||
2 H :s -0.7014
|
||
3 H :s 3.5143
|
||
4 H :s -0.6678
|
||
5 H :pz 0.6187
|
||
6 H :pz -2.4191
|
||
7 H :pz 1.6721
|
||
10 H :dzz -0.0143
|
||
11 H :dxx -0.2035
|
||
12 H :dyy -0.2035
|
||
13 H :dzz -0.3313
|
||
14 H :fxxz 0.2191
|
||
15 H :fyyz 0.2191
|
||
16 H :fzzz 0.2307
|
||
18 Cl :s 0.1254
|
||
19 Cl :s 0.5057
|
||
20 Cl :s -3.2467
|
||
21 Cl :s 3.2216
|
||
22 Cl :s 4.6617
|
||
23 Cl :pz 3.2657
|
||
24 Cl :pz 10.6815
|
||
25 Cl :pz -15.3376
|
||
26 Cl :pz 25.1185
|
||
27 Cl :pz -4.6904
|
||
28 Cl :dxx 0.0401
|
||
29 Cl :dyy 0.0401
|
||
30 Cl :dzz -0.2780
|
||
31 Cl :dxx -0.6039
|
||
32 Cl :dyy -0.6039
|
||
33 Cl :dzz -0.1783
|
||
34 Cl :dxx -1.1908
|
||
35 Cl :dyy -1.1908
|
||
36 Cl :dzz -1.3006
|
||
37 Cl :fxxz -0.0698
|
||
38 Cl :fyyz -0.0698
|
||
39 Cl :fzzz -0.0454
|
||
40 Cl :fxxz -3.2980
|
||
41 Cl :fyyz -3.2980
|
||
42 Cl :fzzz -3.4610
|
||
43 Cl :g500 0.0109
|
||
44 Cl :g500 0.0217
|
||
45 Cl :g500 -0.0772
|
||
46 Cl :g500 0.0109
|
||
47 Cl :g500 -0.0772
|
||
48 Cl :g500 -0.0760
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955
|
||
2 H :px 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676
|
||
3 H :px 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759
|
||
4 H :dxz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178
|
||
5 H :dxz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549
|
||
6 H :fxxx -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
|
||
7 H :fxyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
|
||
8 H :fxzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860
|
||
9 Cl :px 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654
|
||
10 Cl :px 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984
|
||
11 Cl :px -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590
|
||
12 Cl :px -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194
|
||
13 Cl :px -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921
|
||
14 Cl :dxz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325
|
||
15 Cl :dxz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043
|
||
16 Cl :dxz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955
|
||
17 Cl :fxxx 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
|
||
18 Cl :fxyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
|
||
19 Cl :fxzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193
|
||
20 Cl :fxxx 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
|
||
21 Cl :fxyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
|
||
22 Cl :fxzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511
|
||
23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
|
||
24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
|
||
25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.5857 -2.1694 -0.0387 0.3248
|
||
2 H :px -0.0000 2.2484 8.2624 0.1303 -1.2459
|
||
3 H :px -0.0000 -0.9160 -1.6497 -0.0943 0.8598
|
||
4 H :dxz 0.0000 -0.0231 0.0090 0.0086 -0.1335
|
||
5 H :dxz -0.0000 0.1752 -0.0904 -0.0879 1.2251
|
||
6 H :fxxx -0.0008 -0.2166 -0.8253 -0.0160 0.1227
|
||
7 H :fxyy 0.0023 -0.2166 -0.8253 -0.0160 0.1227
|
||
8 H :fxzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105
|
||
9 Cl :px 0.0000 -0.2017 -0.3013 1.0234 -0.3581
|
||
10 Cl :px 0.0000 -0.7097 -0.9848 4.7233 -1.0824
|
||
11 Cl :px -0.0000 1.0293 1.4095 -11.4803 0.7550
|
||
12 Cl :px -0.0000 -1.8462 -2.2311 30.8963 0.4820
|
||
13 Cl :px -0.0000 0.5309 0.6349 -2.7444 0.1567
|
||
14 Cl :dxz -0.0000 0.5857 0.0897 0.0144 -0.0310
|
||
15 Cl :dxz 0.0000 -1.0000 -0.1119 -0.0474 0.1909
|
||
16 Cl :dxz -0.0000 -0.8181 -0.1693 -0.0800 0.7193
|
||
17 Cl :fxxx 0.0216 0.0156 -0.0000 -0.1834 -0.0212
|
||
18 Cl :fxyy -0.0649 0.0156 -0.0000 -0.1834 -0.0212
|
||
19 Cl :fxzz 0.0000 -0.0317 0.0271 -0.1836 0.0155
|
||
20 Cl :fxxx -0.2167 0.1290 0.3656 -4.2237 0.0556
|
||
21 Cl :fxyy 0.6501 0.1290 0.3656 -4.2237 0.0556
|
||
22 Cl :fxzz -0.0000 0.7468 0.0813 -4.1538 -0.5375
|
||
23 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128
|
||
24 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128
|
||
25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955
|
||
2 H :py 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676
|
||
3 H :py 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759
|
||
4 H :dyz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178
|
||
5 H :dyz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549
|
||
6 H :fxxy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
|
||
7 H :fyyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
|
||
8 H :fyzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860
|
||
9 Cl :py 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654
|
||
10 Cl :py 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984
|
||
11 Cl :py -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590
|
||
12 Cl :py -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194
|
||
13 Cl :py -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921
|
||
14 Cl :dyz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325
|
||
15 Cl :dyz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043
|
||
16 Cl :dyz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955
|
||
17 Cl :fxxy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
|
||
18 Cl :fyyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
|
||
19 Cl :fyzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193
|
||
20 Cl :fxxy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
|
||
21 Cl :fyyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
|
||
22 Cl :fyzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511
|
||
23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
|
||
24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
|
||
25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 -0.5857 -2.1694 -0.0387 0.3248
|
||
2 H :py -0.0000 2.2484 8.2624 0.1303 -1.2459
|
||
3 H :py -0.0000 -0.9160 -1.6497 -0.0943 0.8598
|
||
4 H :dyz 0.0000 -0.0231 0.0090 0.0086 -0.1335
|
||
5 H :dyz -0.0000 0.1752 -0.0904 -0.0879 1.2251
|
||
6 H :fxxy 0.0023 -0.2166 -0.8253 -0.0160 0.1227
|
||
7 H :fyyy -0.0008 -0.2166 -0.8253 -0.0160 0.1227
|
||
8 H :fyzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105
|
||
9 Cl :py 0.0000 -0.2017 -0.3013 1.0234 -0.3581
|
||
10 Cl :py 0.0000 -0.7097 -0.9848 4.7233 -1.0824
|
||
11 Cl :py -0.0000 1.0293 1.4095 -11.4803 0.7550
|
||
12 Cl :py 0.0000 -1.8462 -2.2311 30.8963 0.4820
|
||
13 Cl :py -0.0000 0.5309 0.6349 -2.7444 0.1567
|
||
14 Cl :dyz -0.0000 0.5857 0.0897 0.0144 -0.0310
|
||
15 Cl :dyz 0.0000 -1.0000 -0.1119 -0.0474 0.1909
|
||
16 Cl :dyz -0.0000 -0.8181 -0.1693 -0.0800 0.7193
|
||
17 Cl :fxxy -0.0649 0.0156 -0.0000 -0.1834 -0.0212
|
||
18 Cl :fyyy 0.0216 0.0156 -0.0000 -0.1834 -0.0212
|
||
19 Cl :fyzz 0.0000 -0.0317 0.0271 -0.1836 0.0155
|
||
20 Cl :fxxy 0.6501 0.1290 0.3656 -4.2237 0.0556
|
||
21 Cl :fyyy -0.2167 0.1290 0.3656 -4.2237 0.0556
|
||
22 Cl :fyzz -0.0000 0.7468 0.0813 -4.1538 -0.5375
|
||
23 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128
|
||
24 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128
|
||
25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0025 -0.0161 0.0357 -0.1376 0.0007 -0.0000 0.0003
|
||
2 H :dxy 0.0155 0.1051 -0.2384 1.0547 -0.1349 0.0000 0.0473
|
||
3 H :fxyz -0.0006 -0.0027 -0.0067 -0.0093 0.1061 0.0000 -0.0053
|
||
4 Cl :dxy 0.1369 -0.9004 -0.2055 0.0858 -0.0730 0.0000 -0.3755
|
||
5 Cl :dxy 0.1063 1.5674 0.3723 -0.1567 -0.4015 -0.0000 -2.4391
|
||
6 Cl :dxy 0.9729 0.9795 0.2633 -0.2055 -0.0856 0.0000 -0.6139
|
||
7 Cl :fxyz 0.0003 0.0231 -0.0982 -0.0089 -0.0760 0.0000 0.0565
|
||
8 Cl :fxyz -0.0070 -0.1946 0.9746 0.3913 0.0281 -0.0000 -0.0216
|
||
9 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 -0.2887 0.4417
|
||
10 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 0.2887 0.4417
|
||
11 Cl :g500 -0.0142 -0.2913 -0.0750 0.0685 0.7054 0.0000 0.3143
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy -0.0013 0.0282 -1.2308
|
||
2 H :dxy -0.1053 0.0420 0.6276
|
||
3 H :fxyz 0.0501 1.0005 0.0369
|
||
4 Cl :dxy 0.0188 0.0426 0.0144
|
||
5 Cl :dxy 0.0715 -0.0989 -0.0629
|
||
6 Cl :dxy 0.0352 -0.0468 -0.0625
|
||
7 Cl :fxyz 1.2614 -0.1154 -0.0505
|
||
8 Cl :fxyz -0.7086 0.1656 0.0929
|
||
9 Cl :g500 -0.0208 0.0299 0.0169
|
||
10 Cl :g500 -0.0208 0.0299 0.0169
|
||
11 Cl :g500 0.0244 -0.1054 -0.0267
|
||
|
||
Total CPU time used in SIRIUS : 1.83 seconds
|
||
Total wall time used in SIRIUS : 0.53 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:35:55 2020
|
||
Host name : nazare095.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4007771429068612
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4007309935034300
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4025299186932330
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4027597878677511
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4027156122689348
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4027137404946757
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4027167736186357
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4027167449013405
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4027166292643756
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4027166414105068
|
||
Iter. 10: Coupled cluster CC2 energy : -460.4027166411750045
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.402716641175
|
||
Final 2-norm of the CC vector function: 2.28055034D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0397433343
|
||
|
||
Total MP2 energy: -460.4007771429
|
||
|
||
Total CC2 energy: -460.4027166412
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.174
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3344713216 9.1014276396
|
||
2 0.4944023122 13.4533712712
|
||
3 0.5181740247 14.1002324745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.068245319561129
|
||
@@ 1 2 -459.908314328989150
|
||
@@ 1 3 -459.884542616445458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7746 %
|
||
|
||
Double Excitation Contribution : 3.2254 %
|
||
|
||
||T1||/||T2|| : 5.4776
|
||
|
||
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 | | 0.945942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.065981 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.048956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196748
|
||
|
||
Printed all double excitations greater than 0.035919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5817 %
|
||
|
||
Double Excitation Contribution : 3.4183 %
|
||
|
||
||T1||/||T2|| : 5.3155
|
||
|
||
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 | | 0.673350 |
|
||
| 3 3 | 1 2 | 285 | | -0.673345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.055603 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055597 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046985 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.196552
|
||
|
||
Printed all double excitations greater than 0.036977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2278 %
|
||
|
||
Double Excitation Contribution : 3.7722 %
|
||
|
||
||T1||/||T2|| : 5.0507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.759305 |
|
||
| 1 1 | 3 5 | 175 | | -0.316392 |
|
||
| 2 2 | 1 2 | 239 | | 0.309448 |
|
||
| 3 3 | 1 2 | 285 | | 0.309452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.041836 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.050593 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.045152 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.045153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9362
|
||
|
||
Printed all single excitations greater than 0.196192
|
||
|
||
Printed all double excitations greater than 0.038844
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.174
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1701921291 4.6311634146
|
||
2 0.4620295840 12.5724645277
|
||
3 0.4809847997 13.0882621833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.232524512068153
|
||
@@ 1 2 -459.940687057134596
|
||
@@ 1 3 -459.921731841491635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.3616 %
|
||
|
||
||T1||/||T2|| : 14.2060
|
||
|
||
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 | | 0.946868 |
|
||
| 1 1 | 2 5 | 174 | | 0.249112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3828 % / 0.6153 %
|
||
|
||
||T1||/||T2|| : 9.9595
|
||
|
||
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 | | 0.662349 |
|
||
| 3 3 | 1 2 | 285 | | 0.662360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.020117 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027380 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.020118 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027381 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3433 % / 0.8194 %
|
||
|
||
||T1||/||T2|| : 9.2200
|
||
|
||
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 | | 0.668999 |
|
||
| 2 2 | 2 2 | 240 | | 0.199370 |
|
||
| 3 3 | 1 2 | 285 | | -0.669021 |
|
||
| 3 3 | 2 2 | 286 | | -0.199312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.022091 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027163 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.022102 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.027169 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.021566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1644248491 4.4742277423
|
||
2 0.4233079004 11.5187939163
|
||
3 0.4611738277 12.5491782119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.238291792081839
|
||
@@ 2 2 -459.979408740796998
|
||
@@ 2 3 -459.941542813520584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7817 %
|
||
|
||
Double Excitation Contribution : 5.2183 %
|
||
|
||
||T1||/||T2|| : 4.2619
|
||
|
||
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 | | 0.950182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.138610 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.056335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.194712
|
||
|
||
Printed all double excitations greater than 0.045687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1705 %
|
||
|
||
Double Excitation Contribution : 4.8295 %
|
||
|
||
||T1||/||T2|| : 4.4392
|
||
|
||
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 | | 0.920526 |
|
||
| 1 2 | 3 2 | 161 | | -0.247478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055566 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.111703 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.078373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195111
|
||
|
||
Printed all double excitations greater than 0.043952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5068 %
|
||
|
||
Double Excitation Contribution : 4.4932 %
|
||
|
||
||T1||/||T2|| : 4.6104
|
||
|
||
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 | | 0.215101 |
|
||
| 1 2 | 3 2 | 161 | | 0.942388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.075052 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072716 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064001 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1469483271 3.9986673877
|
||
2 0.4085981405 11.1185209879
|
||
3 0.4529032265 12.3241237073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.255768314075340
|
||
@@ 2 2 -459.994118500702371
|
||
@@ 2 3 -459.949813414635571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2272 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.8077
|
||
|
||
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 | | 0.963618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.057649 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.026380 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4263 % / 0.9640 %
|
||
|
||
||T1||/||T2|| : 8.4219
|
||
|
||
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 | | 0.892998 |
|
||
| 1 2 | 3 2 | 161 | | -0.351828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025999 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.042332 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.050232 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5190 % / 1.0950 %
|
||
|
||
||T1||/||T2|| : 7.8078
|
||
|
||
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 | | 0.308008 |
|
||
| 1 2 | 3 2 | 161 | | 0.920992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.031366 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.037670 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031452 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036726 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.036247 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.027268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1644248491 4.4742277423
|
||
2 0.4233079004 11.5187939163
|
||
3 0.4611738277 12.5491782119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.238291792081839
|
||
@@ 3 2 -459.979408740796998
|
||
@@ 3 3 -459.941542813520527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7817 %
|
||
|
||
Double Excitation Contribution : 5.2183 %
|
||
|
||
||T1||/||T2|| : 4.2619
|
||
|
||
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 | | 0.950182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.138610 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.056335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.194712
|
||
|
||
Printed all double excitations greater than 0.045687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1705 %
|
||
|
||
Double Excitation Contribution : 4.8295 %
|
||
|
||
||T1||/||T2|| : 4.4392
|
||
|
||
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 | | 0.920526 |
|
||
| 1 3 | 3 2 | 183 | | -0.247478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055566 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.078373 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.111703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195111
|
||
|
||
Printed all double excitations greater than 0.043952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5068 %
|
||
|
||
Double Excitation Contribution : 4.4932 %
|
||
|
||
||T1||/||T2|| : 4.6104
|
||
|
||
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 | | 0.215101 |
|
||
| 1 3 | 3 2 | 183 | | 0.942388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.075052 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064001 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056187 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1469483271 3.9986673877
|
||
2 0.4085981405 11.1185209879
|
||
3 0.4529032265 12.3241237073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.255768314075283
|
||
@@ 3 2 -459.994118500702371
|
||
@@ 3 3 -459.949813414635514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2272 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.8077
|
||
|
||
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 | | 0.963618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025509 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.057649 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.026380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4263 % / 0.9640 %
|
||
|
||
||T1||/||T2|| : 8.4219
|
||
|
||
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 | | 0.892998 |
|
||
| 1 3 | 3 2 | 183 | | -0.351828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025999 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025987 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.042332 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.050232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5190 % / 1.0950 %
|
||
|
||
||T1||/||T2|| : 7.8078
|
||
|
||
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 | | 0.308008 |
|
||
| 1 3 | 3 2 | 183 | | 0.920992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.031366 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.037670 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036726 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.036247 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.027268 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4944022999 13.4533709370
|
||
2 0.4965307619 13.5112893343
|
||
3 0.5487916752 14.9333811263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.908314341271080
|
||
@@ 4 2 -459.906185879268605
|
||
@@ 4 3 -459.853924965932379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0889 %
|
||
|
||
Double Excitation Contribution : 3.9111 %
|
||
|
||
||T1||/||T2|| : 4.9566
|
||
|
||
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 | | 0.671639 |
|
||
| 3 2 | 1 2 | 79 | | 0.671617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055453 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050222 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043513 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.055456 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043513 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.196050
|
||
|
||
Printed all double excitations greater than 0.039553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2151 %
|
||
|
||
Double Excitation Contribution : 3.7849 %
|
||
|
||
||T1||/||T2|| : 5.0419
|
||
|
||
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 | | -0.664619 |
|
||
| 3 2 | 1 2 | 79 | | 0.664621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055479 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041037 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041037 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.055478 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041037 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.196179
|
||
|
||
Printed all double excitations greater than 0.038910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5296 %
|
||
|
||
Double Excitation Contribution : 3.4704 %
|
||
|
||
||T1||/||T2|| : 5.2740
|
||
|
||
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 | | 0.656344 |
|
||
| 3 2 | 2 2 | 80 | | -0.656391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.047465 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.047461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
Printed all single excitations greater than 0.196499
|
||
|
||
Printed all double excitations greater than 0.037258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4809857580 13.0882882600
|
||
2 0.4980704849 13.5531873292
|
||
3 0.5282113727 14.3733626065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.921730883190662
|
||
@@ 4 2 -459.904646156241256
|
||
@@ 4 3 -459.874505268478003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3433 % / 0.8193 %
|
||
|
||
||T1||/||T2|| : 9.2202
|
||
|
||
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 | | 0.669012 |
|
||
| 2 3 | 2 2 | 126 | | 0.199321 |
|
||
| 3 2 | 1 2 | 79 | | 0.669016 |
|
||
| 3 2 | 2 2 | 80 | | 0.199331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.022094 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.027163 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.022096 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.027165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.021565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3661 % / 0.9484 %
|
||
|
||
||T1||/||T2|| : 8.6645
|
||
|
||
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 | | 0.675992 |
|
||
| 3 2 | 1 2 | 79 | | -0.675990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.028189 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024308 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.028190 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2878 % / 0.7111 %
|
||
|
||
||T1||/||T2|| : 9.9553
|
||
|
||
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 | | -0.199279 |
|
||
| 2 3 | 2 2 | 126 | | 0.653681 |
|
||
| 3 2 | 1 2 | 79 | | -0.199301 |
|
||
| 3 2 | 2 2 | 80 | | 0.653733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.022143 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021874 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.022145 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019989
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4027166411750045
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4115138724453686
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4183466119851573
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4182227484328678
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4182212677229700
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4182485016459623
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4182531250240800
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4182519200378465
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4182527731976506
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4182526910231559
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4182526386445033
|
||
Iter. 11: Coupled cluster CCSD energy : -460.4182526421413968
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.418252642141
|
||
Final 2-norm of the CC vector function: 9.25187160D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0397433343
|
||
|
||
Total RSTAR energy: -460.4027166412
|
||
|
||
Total CCSD energy: -460.4182526421
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.3323743058 9.0443649365
|
||
2 0.4923585355 13.3977572775
|
||
3 0.5148835517 14.0106941494
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.085878336346809
|
||
@@ 1 2 -459.925894106680232
|
||
@@ 1 3 -459.903369090415310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0869 %
|
||
|
||
Double Excitation Contribution : 5.9131 %
|
||
|
||
||T1||/||T2|| : 3.9889
|
||
|
||
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 | | 0.926730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.131093 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.063515 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.058218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.193997
|
||
|
||
Printed all double excitations greater than 0.048634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4892 %
|
||
|
||
Double Excitation Contribution : 4.5108 %
|
||
|
||
||T1||/||T2|| : 4.6010
|
||
|
||
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 | | 0.670114 |
|
||
| 3 3 | 1 2 | 285 | | -0.670114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.060488 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.060488 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.049553 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.049553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.195437
|
||
|
||
Printed all double excitations greater than 0.042477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5469 %
|
||
|
||
Double Excitation Contribution : 7.4531 %
|
||
|
||
||T1||/||T2|| : 3.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.786297 |
|
||
| 1 1 | 3 5 | 175 | | -0.308487 |
|
||
| 2 2 | 1 2 | 239 | | 0.237740 |
|
||
| 3 3 | 1 2 | 285 | | 0.237740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.103396 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.103946 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.086112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
Printed all double excitations greater than 0.054601
|
||
|
||
--------------------------
|
||
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 0.1700304328 4.6267634332
|
||
2 0.4606211246 12.5341383966
|
||
3 0.4794319322 13.0460065084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.248222209382618
|
||
@@ 1 2 -459.957631517546417
|
||
@@ 1 3 -459.938820709987397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 0.5102 %
|
||
|
||
||T1||/||T2|| : 12.4010
|
||
|
||
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 | | 0.945592 |
|
||
| 1 1 | 2 5 | 174 | | 0.250911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016487 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.016949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3442 % / 0.8195 %
|
||
|
||
||T1||/||T2|| : 9.2159
|
||
|
||
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 | | 0.659098 |
|
||
| 2 2 | 2 2 | 240 | | 0.204518 |
|
||
| 3 3 | 1 2 | 285 | | 0.659098 |
|
||
| 3 3 | 2 2 | 286 | | 0.204516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031523 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.031523 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.027777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2608 % / 1.0718 %
|
||
|
||
||T1||/||T2|| : 8.6045
|
||
|
||
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 | | 0.668560 |
|
||
| 3 3 | 1 2 | 285 | | -0.668558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031425 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.031425 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023088
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1571101386 4.2751843435
|
||
2 0.4234652216 11.5230748433
|
||
3 0.4634553183 12.6112607305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.261142503586825
|
||
@@ 2 2 -459.994787420585112
|
||
@@ 2 3 -459.954797323836885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0440 %
|
||
|
||
Double Excitation Contribution : 9.9560 %
|
||
|
||
||T1||/||T2|| : 3.0074
|
||
|
||
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 | | 0.922728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222505 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.082399 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8817 %
|
||
|
||
Double Excitation Contribution : 6.1183 %
|
||
|
||
||T1||/||T2|| : 3.9172
|
||
|
||
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 | | 0.883582 |
|
||
| 1 2 | 3 2 | 161 | | -0.326756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.118600 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.073698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193785
|
||
|
||
Printed all double excitations greater than 0.049470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8247 %
|
||
|
||
Double Excitation Contribution : 5.1753 %
|
||
|
||
||T1||/||T2|| : 4.2805
|
||
|
||
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 | | 0.280470 |
|
||
| 1 2 | 3 2 | 161 | | 0.913922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.071945 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.070984 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074851 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.194756
|
||
|
||
Printed all double excitations greater than 0.045499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1425793949 3.8797826947
|
||
2 0.4076458046 11.0926066112
|
||
3 0.4558985274 12.4056299906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.275673247255440
|
||
@@ 2 2 -460.010606837518765
|
||
@@ 2 3 -459.962354114712525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 2.0985 %
|
||
|
||
||T1||/||T2|| : 6.5822
|
||
|
||
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 | | 0.955989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.098563 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
|
||
Printed all double excitations greater than 0.030040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3271 % / 1.3928 %
|
||
|
||
||T1||/||T2|| : 7.5593
|
||
|
||
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 | | 0.860968 |
|
||
| 1 2 | 3 2 | 161 | | -0.413197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.035693 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.033184 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.059285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3490 % / 1.2463 %
|
||
|
||
||T1||/||T2|| : 7.8540
|
||
|
||
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 | | 0.355533 |
|
||
| 1 2 | 3 2 | 161 | | 0.892440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.036044 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030803 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.029471 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.041332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.198398
|
||
|
||
|
||
Printed all double excitations greater than 0.025261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1571101386 4.2751843435
|
||
2 0.4234652216 11.5230748433
|
||
3 0.4634553183 12.6112607305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.261142503587052
|
||
@@ 3 2 -459.994787420585283
|
||
@@ 3 3 -459.954797323837056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0440 %
|
||
|
||
Double Excitation Contribution : 9.9560 %
|
||
|
||
||T1||/||T2|| : 3.0074
|
||
|
||
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 | | 0.922728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222505 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.082399 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8817 %
|
||
|
||
Double Excitation Contribution : 6.1183 %
|
||
|
||
||T1||/||T2|| : 3.9172
|
||
|
||
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 | | 0.883582 |
|
||
| 1 3 | 3 2 | 183 | | -0.326756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.073698 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.118600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193785
|
||
|
||
Printed all double excitations greater than 0.049470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8247 %
|
||
|
||
Double Excitation Contribution : 5.1753 %
|
||
|
||
||T1||/||T2|| : 4.2805
|
||
|
||
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 | | 0.280470 |
|
||
| 1 3 | 3 2 | 183 | | 0.913922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.071945 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074851 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050157 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.070984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.194756
|
||
|
||
Printed all double excitations greater than 0.045499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1425793949 3.8797826947
|
||
2 0.4076458046 11.0926066112
|
||
3 0.4558985274 12.4056299906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.275673247255554
|
||
@@ 3 2 -460.010606837518992
|
||
@@ 3 3 -459.962354114712696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 2.0985 %
|
||
|
||
||T1||/||T2|| : 6.5822
|
||
|
||
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 | | 0.955989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.098563 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
|
||
Printed all double excitations greater than 0.030040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3271 % / 1.3928 %
|
||
|
||
||T1||/||T2|| : 7.5593
|
||
|
||
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 | | 0.860968 |
|
||
| 1 3 | 3 2 | 183 | | -0.413197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.035693 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.033184 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.059285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3490 % / 1.2463 %
|
||
|
||
||T1||/||T2|| : 7.8540
|
||
|
||
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 | | 0.355533 |
|
||
| 1 3 | 3 2 | 183 | | 0.892440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.036044 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.029471 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.041332 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.198398
|
||
|
||
|
||
Printed all double excitations greater than 0.025261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4923574587 13.3977279775
|
||
2 0.4942716557 13.4498159280
|
||
3 0.5450984085 14.8328822266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.925895183436808
|
||
@@ 4 2 -459.923980986419053
|
||
@@ 4 3 -459.873154233617697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9519 %
|
||
|
||
Double Excitation Contribution : 5.0481 %
|
||
|
||
||T1||/||T2|| : 4.3370
|
||
|
||
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 | | 0.668238 |
|
||
| 3 2 | 1 2 | 79 | | 0.668238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060322 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.054656 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.060322 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.054656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.194887
|
||
|
||
Printed all double excitations greater than 0.044936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1077 %
|
||
|
||
Double Excitation Contribution : 4.8923 %
|
||
|
||
||T1||/||T2|| : 4.4091
|
||
|
||
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 | | -0.661155 |
|
||
| 3 2 | 1 2 | 79 | | 0.661155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060635 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.060635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2865 %
|
||
|
||
Double Excitation Contribution : 4.7135 %
|
||
|
||
||T1||/||T2|| : 4.4962
|
||
|
||
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 | | 0.649476 |
|
||
| 3 2 | 2 2 | 80 | | -0.649496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.043719 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.043717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9206
|
||
|
||
Printed all single excitations greater than 0.195230
|
||
|
||
Printed all double excitations greater than 0.043421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4794324838 13.0460215185
|
||
2 0.4956480792 13.4872703172
|
||
3 0.5252683060 14.2932776891
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.938820158376870
|
||
@@ 4 2 -459.922604562898300
|
||
@@ 4 3 -459.892984336095310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2609 % / 1.0717 %
|
||
|
||
||T1||/||T2|| : 8.6049
|
||
|
||
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 | | 0.668626 |
|
||
| 3 2 | 1 2 | 79 | | 0.668626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.031422 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 1.2454 %
|
||
|
||
||T1||/||T2|| : 8.0677
|
||
|
||
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 | | 0.677040 |
|
||
| 3 2 | 1 2 | 79 | | -0.677039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.031401 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026376 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031401 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2048 % / 1.0541 %
|
||
|
||
||T1||/||T2|| : 8.8564
|
||
|
||
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 | | 0.650811 |
|
||
| 3 2 | 2 2 | 80 | | 0.650811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005076 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | -0.005629 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004850 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005076 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | 0.005629 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004850 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004653 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005364 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009639 |
|
||
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006558 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005844 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016369 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007893 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005536 |
|
||
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.006456 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.016744 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004610 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007559 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.013980 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005844 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016369 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005536 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007893 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007559 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004653 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005364 |
|
||
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.006456 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.016744 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.013980 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004610 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009639 |
|
||
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006558 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.004543 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005072 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018654 |
|
||
| 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | -0.006225 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.004543 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005711 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005557 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004721 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018654 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006321 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005711 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005557 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.005298 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.005298 |
|
||
| 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | -0.006225 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005072 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004491 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005486 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017085 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021263 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005520 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008569 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006190 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008842 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005457 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005016 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004887 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013751 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004771 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.007112 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017322 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.008138 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005521 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005584 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.006064 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005703 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007629 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | 0.006185 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006152 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010834 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005675 |
|
||
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004558 |
|
||
| 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005622 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011177 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006732 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.007743 |
|
||
| 2 1 3 1 | 21 39 2 4 | 145 168 | (-) 74423 | -0.004583 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004491 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005486 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.006064 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.007112 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005622 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017085 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021263 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005520 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008569 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006190 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008842 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005457 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005016 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.008138 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005521 |
|
||
| 4 3 1 3 | 8 4 1 1 | 8 265 | (-) 88545 | 0.004583 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004887 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013751 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004771 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005703 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011177 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005584 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007629 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | 0.006185 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006152 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010834 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005675 |
|
||
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004558 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006732 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.007743 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9250
|
||
|
||
|
||
Printed all single excitations greater than 0.198737
|
||
|
||
|
||
Printed all double excitations greater than 0.004488
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4182526421413968
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4308137653937365
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4312310801596482
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4316554197969822
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4316941609112632
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4316819285855331
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4316827010069915
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4316836127600823
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4316832847902674
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4316832340904853
|
||
Iter. 10: Coupled cluster CC3 energy : -460.4316832109867619
|
||
Iter. 11: Coupled cluster CC3 energy : -460.4316832071236831
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.431683207124
|
||
Final 2-norm of the CC vector function: 3.15171255D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0397433343
|
||
|
||
Total RSTAR energy: -460.4182526421
|
||
|
||
Total CC3 energy: -460.4316832071
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.514884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3263861318 8.8814184325
|
||
2 0.4896620613 13.3243824820
|
||
3 0.5024984372 13.6736780409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.105297075351473
|
||
@@ 1 2 -459.942021145862270
|
||
@@ 1 3 -459.929184769873871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4968 %
|
||
|
||
Double Excitation Contribution : 7.5032 %
|
||
|
||
||T1||/||T2|| : 3.5111
|
||
|
||
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 | | 0.922396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160199 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077626 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055030 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.192351
|
||
|
||
Printed all double excitations greater than 0.054784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8227 %
|
||
|
||
Double Excitation Contribution : 6.1773 %
|
||
|
||
||T1||/||T2|| : 3.8972
|
||
|
||
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 | | 0.663996 |
|
||
| 3 3 | 1 2 | 285 | | -0.663996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078955 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078955 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056961 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.193724
|
||
|
||
Printed all double excitations greater than 0.049708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.4894 %
|
||
|
||
Double Excitation Contribution : 37.5106 %
|
||
|
||
||T1||/||T2|| : 1.2907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.303011 |
|
||
| 1 1 | 1 5 | 173 | | -0.192219 |
|
||
| 1 1 | 2 5 | 174 | | 0.613760 |
|
||
| 1 1 | 3 5 | 175 | | -0.190579 |
|
||
| 2 2 | 2 2 | 240 | | 0.171605 |
|
||
| 3 3 | 2 2 | 286 | | 0.171605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.331410 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.214184 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.220820 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.220820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9241
|
||
|
||
Printed all single excitations greater than 0.158101
|
||
|
||
Printed all double excitations greater than 0.122492
|
||
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= 0.502498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326440 8.882887
|
||
2 0.489677 13.324795
|
||
3 0.502721 13.679741
|
||
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= 0.502721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326439 8.882865
|
||
2 0.489677 13.324798
|
||
3 0.502718 13.679666
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.928964726498862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5035 %
|
||
|
||
Double Excitation Contribution : 7.4965 %
|
||
|
||
||T1||/||T2|| : 3.5128
|
||
|
||
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 | | 0.922413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160097 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077580 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055013 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.192357
|
||
|
||
Printed all double excitations greater than 0.054759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8403 %
|
||
|
||
Double Excitation Contribution : 6.1597 %
|
||
|
||
||T1||/||T2|| : 3.9031
|
||
|
||
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 | | 0.664073 |
|
||
| 3 3 | 1 2 | 285 | | -0.664073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078830 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078830 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056913 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.193742
|
||
|
||
Printed all double excitations greater than 0.049638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.0021 %
|
||
|
||
Double Excitation Contribution : 36.9979 %
|
||
|
||
||T1||/||T2|| : 1.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.300378 |
|
||
| 1 1 | 1 5 | 173 | | -0.192196 |
|
||
| 1 1 | 2 5 | 174 | | 0.618173 |
|
||
| 1 1 | 3 5 | 175 | | -0.192200 |
|
||
| 2 2 | 2 2 | 240 | | 0.172464 |
|
||
| 3 3 | 2 2 | 286 | | 0.172464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.329517 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.213704 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.218076 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.218076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9247
|
||
|
||
Printed all single excitations greater than 0.158748
|
||
|
||
Printed all double excitations greater than 0.121652
|
||
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= 0.489677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326495 8.884394
|
||
2 0.489695 13.325267
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.941988644143066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5092 %
|
||
|
||
Double Excitation Contribution : 7.4908 %
|
||
|
||
||T1||/||T2|| : 3.5142
|
||
|
||
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 | | 0.922419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160020 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077556 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054998 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.192363
|
||
|
||
Printed all double excitations greater than 0.054739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8602 %
|
||
|
||
Double Excitation Contribution : 6.1398 %
|
||
|
||
||T1||/||T2|| : 3.9099
|
||
|
||
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 | | 0.664126 |
|
||
| 3 3 | 1 2 | 285 | | -0.664126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078688 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078688 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056857 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.193763
|
||
|
||
Printed all double excitations greater than 0.049557
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327158 8.902433
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.327158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327156 8.902377
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.104526863368619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6068 %
|
||
|
||
Double Excitation Contribution : 7.3932 %
|
||
|
||
||T1||/||T2|| : 3.5392
|
||
|
||
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 | | 0.922624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.158323 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076751 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054588 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
Printed all single excitations greater than 0.192465
|
||
|
||
Printed all double excitations greater than 0.054381
|
||
|
||
--------------------------
|
||
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= 0.479432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1720855102 4.6826849340
|
||
2 0.4593749616 12.5002285757
|
||
3 0.4775217324 12.9940273295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.259597696961180
|
||
@@ 1 2 -459.972308245553563
|
||
@@ 1 3 -459.954161474703881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 0.5950 %
|
||
|
||
||T1||/||T2|| : 11.4554
|
||
|
||
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 | | 0.945657 |
|
||
| 1 1 | 2 5 | 174 | | 0.249795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018821 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4801 % / 1.0948 %
|
||
|
||
||T1||/||T2|| : 7.9054
|
||
|
||
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 | | 0.657455 |
|
||
| 2 2 | 2 2 | 240 | | 0.206181 |
|
||
| 3 3 | 1 2 | 285 | | 0.657455 |
|
||
| 3 3 | 2 2 | 286 | | 0.206181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040162 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040162 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3631 % / 1.4511 %
|
||
|
||
||T1||/||T2|| : 7.3567
|
||
|
||
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 | | 0.667174 |
|
||
| 3 3 | 1 2 | 285 | | -0.667174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040698 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.040698 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026938
|
||
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= 0.477522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172085 4.682684
|
||
2 0.459371 12.500123
|
||
3 0.477518 12.993912
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.954165699410112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 0.5950 %
|
||
|
||
||T1||/||T2|| : 11.4554
|
||
|
||
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 | | 0.945657 |
|
||
| 1 1 | 2 5 | 174 | | 0.249795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018821 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4801 % / 1.0948 %
|
||
|
||
||T1||/||T2|| : 7.9054
|
||
|
||
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 | | 0.657455 |
|
||
| 2 2 | 2 2 | 240 | | 0.206181 |
|
||
| 3 3 | 1 2 | 285 | | 0.657455 |
|
||
| 3 3 | 2 2 | 286 | | 0.206181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040162 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040162 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3631 % / 1.4511 %
|
||
|
||
||T1||/||T2|| : 7.3567
|
||
|
||
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 | | 0.667174 |
|
||
| 3 3 | 1 2 | 285 | | -0.667174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040698 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.040698 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026938
|
||
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= 0.459371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172099 4.683052
|
||
2 0.459378 12.500310
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.972305251778891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1611 % / 0.5945 %
|
||
|
||
||T1||/||T2|| : 11.4607
|
||
|
||
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 | | 0.945661 |
|
||
| 1 1 | 2 5 | 174 | | 0.249804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018804 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199243
|
||
|
||
|
||
Printed all double excitations greater than 0.017385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4787 % / 1.0927 %
|
||
|
||
||T1||/||T2|| : 7.9143
|
||
|
||
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 | | 0.657461 |
|
||
| 2 2 | 2 2 | 240 | | 0.206217 |
|
||
| 3 3 | 1 2 | 285 | | 0.657461 |
|
||
| 3 3 | 2 2 | 286 | | 0.206217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040096 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040096 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198422
|
||
|
||
|
||
Printed all double excitations greater than 0.025071
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172303 4.688602
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172303 4.688601
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.259380267368101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1583 % / 0.5865 %
|
||
|
||
||T1||/||T2|| : 11.5441
|
||
|
||
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 | | 0.945662 |
|
||
| 1 1 | 2 5 | 174 | | 0.249915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018523 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.463455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1482261506 4.0334387336
|
||
2 0.4191388420 11.4053480678
|
||
3 0.4596451103 12.5075796959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.283457056537770
|
||
@@ 2 2 -460.012544365093277
|
||
@@ 2 3 -459.972038096848621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4942 %
|
||
|
||
Double Excitation Contribution : 13.5058 %
|
||
|
||
||T1||/||T2|| : 2.5307
|
||
|
||
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 | | 0.903000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.273250 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094991 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.186005
|
||
|
||
Printed all double excitations greater than 0.073500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3033 %
|
||
|
||
Double Excitation Contribution : 8.6967 %
|
||
|
||
||T1||/||T2|| : 3.2401
|
||
|
||
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 | | 0.876730 |
|
||
| 1 2 | 3 2 | 161 | | -0.297203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067945 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.159884 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.191105
|
||
|
||
Printed all double excitations greater than 0.058980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9082 %
|
||
|
||
Double Excitation Contribution : 7.0918 %
|
||
|
||
||T1||/||T2|| : 3.6195
|
||
|
||
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 | | 0.250003 |
|
||
| 1 2 | 3 2 | 161 | | 0.915683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.095635 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084425 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.096650 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192778
|
||
|
||
Printed all double excitations greater than 0.053261
|
||
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= 0.459645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148243 4.033895
|
||
2 0.419137 11.405290
|
||
3 0.459642 12.507496
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.972041162905839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4945 %
|
||
|
||
Double Excitation Contribution : 13.5055 %
|
||
|
||
||T1||/||T2|| : 2.5307
|
||
|
||
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 | | 0.903007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.273248 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094989 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.186005
|
||
|
||
Printed all double excitations greater than 0.073500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3028 %
|
||
|
||
Double Excitation Contribution : 8.6972 %
|
||
|
||
||T1||/||T2|| : 3.2401
|
||
|
||
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 | | 0.876748 |
|
||
| 1 2 | 3 2 | 161 | | -0.297158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067953 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.159892 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.191105
|
||
|
||
Printed all double excitations greater than 0.058982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9085 %
|
||
|
||
Double Excitation Contribution : 7.0915 %
|
||
|
||
||T1||/||T2|| : 3.6196
|
||
|
||
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 | | 0.249911 |
|
||
| 1 2 | 3 2 | 161 | | 0.915715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.095633 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084428 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.096634 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192778
|
||
|
||
Printed all double excitations greater than 0.053260
|
||
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= 0.419137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148438 4.039207
|
||
2 0.419203 11.407099
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.012480024426907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5709 %
|
||
|
||
Double Excitation Contribution : 13.4291 %
|
||
|
||
||T1||/||T2|| : 2.5390
|
||
|
||
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 | | 0.903448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.272195 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094772 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.073966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.186087
|
||
|
||
Printed all double excitations greater than 0.073291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3667 %
|
||
|
||
Double Excitation Contribution : 8.6333 %
|
||
|
||
||T1||/||T2|| : 3.2532
|
||
|
||
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 | | 0.877081 |
|
||
| 1 2 | 3 2 | 161 | | -0.297411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067620 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.158824 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058765
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149616 4.071272
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149612 4.071157
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.282070950742309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9688 %
|
||
|
||
Double Excitation Contribution : 13.0312 %
|
||
|
||
||T1||/||T2|| : 2.5834
|
||
|
||
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 | | 0.905740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.266678 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.093644 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.073277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.186514
|
||
|
||
Printed all double excitations greater than 0.072197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.455899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1363410203 3.7100278856
|
||
2 0.4039512117 10.9920716223
|
||
3 0.4524365323 12.3114243106
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.295342186872688
|
||
@@ 2 2 -460.027731995473005
|
||
@@ 2 3 -459.979246674841363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
|
||
|
||
||T1||/||T2|| : 5.5944
|
||
|
||
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 | | 0.950872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.123169 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.196879
|
||
|
||
|
||
Printed all double excitations greater than 0.035192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5428 % / 2.3616 %
|
||
|
||
||T1||/||T2|| : 5.7819
|
||
|
||
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 | | 0.859495 |
|
||
| 1 2 | 3 2 | 161 | | -0.396510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.068610 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049883 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.082618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
|
||
Printed all double excitations greater than 0.034085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5430 % / 1.8682 %
|
||
|
||
||T1||/||T2|| : 6.3619
|
||
|
||
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 | | 0.349494 |
|
||
| 1 2 | 3 2 | 161 | | 0.893746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043128 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.046442 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036918 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.040499 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.197574
|
||
|
||
|
||
Printed all double excitations greater than 0.031056
|
||
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= 0.452437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136341 3.710038
|
||
2 0.403942 10.991811
|
||
3 0.452423 12.311062
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.979260005035599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
|
||
|
||
||T1||/||T2|| : 5.5945
|
||
|
||
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 | | 0.950875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.123168 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.196879
|
||
|
||
|
||
Printed all double excitations greater than 0.035192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5429 % / 2.3617 %
|
||
|
||
||T1||/||T2|| : 5.7818
|
||
|
||
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 | | 0.859544 |
|
||
| 1 2 | 3 2 | 161 | | -0.396400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.068607 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049888 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.082625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
|
||
Printed all double excitations greater than 0.034085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5429 % / 1.8681 %
|
||
|
||
||T1||/||T2|| : 6.3621
|
||
|
||
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 | | 0.349358 |
|
||
| 1 2 | 3 2 | 161 | | 0.893809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043137 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.046441 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036920 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.040491 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.197574
|
||
|
||
|
||
Printed all double excitations greater than 0.031055
|
||
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= 0.403942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136530 3.715175
|
||
2 0.404029 10.994191
|
||
|
||
Converged root to diff. -0.000087 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.027654094810657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 2.8787 %
|
||
|
||
||T1||/||T2|| : 5.6159
|
||
|
||
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 | | 0.951034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.122525 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.196903
|
||
|
||
|
||
Printed all double excitations greater than 0.035061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5344 % / 2.3267 %
|
||
|
||
||T1||/||T2|| : 5.8268
|
||
|
||
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 | | 0.859830 |
|
||
| 1 2 | 3 2 | 161 | | -0.396534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.067523 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049268 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.081919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.197118
|
||
|
||
|
||
Printed all double excitations greater than 0.033830
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137426 3.739553
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137426 3.739544
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.294257503435290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1896 % / 2.7852 %
|
||
|
||
||T1||/||T2|| : 5.7110
|
||
|
||
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 | | 0.951706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.119755 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
|
||
Printed all double excitations greater than 0.034495
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.463455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1482261506 4.0334387336
|
||
2 0.4191388420 11.4053480678
|
||
3 0.4596451103 12.5075796959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.283457056537884
|
||
@@ 3 2 -460.012544365093675
|
||
@@ 3 3 -459.972038096848905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4942 %
|
||
|
||
Double Excitation Contribution : 13.5058 %
|
||
|
||
||T1||/||T2|| : 2.5307
|
||
|
||
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 | | 0.903000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.273250 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094991 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.186005
|
||
|
||
Printed all double excitations greater than 0.073500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3033 %
|
||
|
||
Double Excitation Contribution : 8.6967 %
|
||
|
||
||T1||/||T2|| : 3.2401
|
||
|
||
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 | | 0.876730 |
|
||
| 1 3 | 3 2 | 183 | | -0.297203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088500 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067945 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.159884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.191105
|
||
|
||
Printed all double excitations greater than 0.058980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9082 %
|
||
|
||
Double Excitation Contribution : 7.0918 %
|
||
|
||
||T1||/||T2|| : 3.6195
|
||
|
||
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 | | 0.250003 |
|
||
| 1 3 | 3 2 | 183 | | 0.915683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.095635 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.096650 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062425 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192778
|
||
|
||
Printed all double excitations greater than 0.053261
|
||
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= 0.459645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148243 4.033895
|
||
2 0.419137 11.405290
|
||
3 0.459642 12.507496
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.972041162906180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4945 %
|
||
|
||
Double Excitation Contribution : 13.5055 %
|
||
|
||
||T1||/||T2|| : 2.5307
|
||
|
||
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 | | 0.903007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.273248 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094989 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.186005
|
||
|
||
Printed all double excitations greater than 0.073500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3028 %
|
||
|
||
Double Excitation Contribution : 8.6972 %
|
||
|
||
||T1||/||T2|| : 3.2401
|
||
|
||
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 | | 0.876748 |
|
||
| 1 3 | 3 2 | 183 | | -0.297158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088501 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067953 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.159892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.191105
|
||
|
||
Printed all double excitations greater than 0.058982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9085 %
|
||
|
||
Double Excitation Contribution : 7.0915 %
|
||
|
||
||T1||/||T2|| : 3.6196
|
||
|
||
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 | | 0.249911 |
|
||
| 1 3 | 3 2 | 183 | | 0.915715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.095633 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.096634 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062427 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192778
|
||
|
||
Printed all double excitations greater than 0.053260
|
||
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= 0.419137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148438 4.039207
|
||
2 0.419203 11.407099
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.012480024427418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5709 %
|
||
|
||
Double Excitation Contribution : 13.4291 %
|
||
|
||
||T1||/||T2|| : 2.5390
|
||
|
||
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 | | 0.903448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.272195 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094772 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.073966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.186087
|
||
|
||
Printed all double excitations greater than 0.073291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3667 %
|
||
|
||
Double Excitation Contribution : 8.6333 %
|
||
|
||
||T1||/||T2|| : 3.2532
|
||
|
||
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 | | 0.877081 |
|
||
| 1 3 | 3 2 | 183 | | -0.297411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088110 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067620 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.158824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058765
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149616 4.071272
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149612 4.071157
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.282070950742593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9688 %
|
||
|
||
Double Excitation Contribution : 13.0312 %
|
||
|
||
||T1||/||T2|| : 2.5834
|
||
|
||
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 | | 0.905740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.266678 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.093644 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.073277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.186514
|
||
|
||
Printed all double excitations greater than 0.072197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.455899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1363410203 3.7100278856
|
||
2 0.4039512117 10.9920716223
|
||
3 0.4524365323 12.3114243105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.295342186873029
|
||
@@ 3 2 -460.027731995473346
|
||
@@ 3 3 -459.979246674841704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
|
||
|
||
||T1||/||T2|| : 5.5944
|
||
|
||
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 | | 0.950872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.123169 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.196879
|
||
|
||
|
||
Printed all double excitations greater than 0.035192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5428 % / 2.3616 %
|
||
|
||
||T1||/||T2|| : 5.7819
|
||
|
||
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 | | 0.859495 |
|
||
| 1 3 | 3 2 | 183 | | -0.396510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.068610 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049883 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.082618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
|
||
Printed all double excitations greater than 0.034085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5430 % / 1.8682 %
|
||
|
||
||T1||/||T2|| : 6.3619
|
||
|
||
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 | | 0.349494 |
|
||
| 1 3 | 3 2 | 183 | | 0.893746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.046442 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043128 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.040499 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052083 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.197574
|
||
|
||
|
||
Printed all double excitations greater than 0.031056
|
||
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= 0.452437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136341 3.710038
|
||
2 0.403942 10.991811
|
||
3 0.452423 12.311062
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.979260005035940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
|
||
|
||
||T1||/||T2|| : 5.5945
|
||
|
||
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 | | 0.950875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.123168 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.196879
|
||
|
||
|
||
Printed all double excitations greater than 0.035192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5429 % / 2.3617 %
|
||
|
||
||T1||/||T2|| : 5.7818
|
||
|
||
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 | | 0.859544 |
|
||
| 1 3 | 3 2 | 183 | | -0.396400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.068607 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049888 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.082625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
|
||
Printed all double excitations greater than 0.034085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5429 % / 1.8681 %
|
||
|
||
||T1||/||T2|| : 6.3621
|
||
|
||
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 | | 0.349358 |
|
||
| 1 3 | 3 2 | 183 | | 0.893809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.046441 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043137 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.040491 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052070 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.197574
|
||
|
||
|
||
Printed all double excitations greater than 0.031055
|
||
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= 0.403942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136530 3.715175
|
||
2 0.404029 10.994191
|
||
|
||
Converged root to diff. -0.000087 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.027654094810941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 2.8787 %
|
||
|
||
||T1||/||T2|| : 5.6159
|
||
|
||
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 | | 0.951034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.122525 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.196903
|
||
|
||
|
||
Printed all double excitations greater than 0.035061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5344 % / 2.3267 %
|
||
|
||
||T1||/||T2|| : 5.8268
|
||
|
||
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 | | 0.859830 |
|
||
| 1 3 | 3 2 | 183 | | -0.396534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.067523 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049268 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.081919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.197118
|
||
|
||
|
||
Printed all double excitations greater than 0.033830
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137426 3.739553
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137426 3.739544
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.294257503435574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1896 % / 2.7852 %
|
||
|
||
||T1||/||T2|| : 5.7110
|
||
|
||
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 | | 0.951706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.119755 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
|
||
Printed all double excitations greater than 0.034495
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.545098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4896247270 13.3233665657
|
||
2 0.4916038948 13.3772224603
|
||
3 0.5157239908 14.0335636589
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.942058480100798
|
||
@@ 4 2 -459.940079312331420
|
||
@@ 4 3 -459.915959216361273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9511 %
|
||
|
||
Double Excitation Contribution : 7.0489 %
|
||
|
||
||T1||/||T2|| : 3.6313
|
||
|
||
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 | | 0.660948 |
|
||
| 3 2 | 1 2 | 79 | | 0.660948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078906 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061111 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078906 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.192822
|
||
|
||
Printed all double excitations greater than 0.053099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4015 %
|
||
|
||
Double Excitation Contribution : 6.5985 %
|
||
|
||
||T1||/||T2|| : 3.7623
|
||
|
||
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 | | -0.653905 |
|
||
| 3 2 | 1 2 | 79 | | 0.653905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.079564 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.079564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.193289
|
||
|
||
Printed all double excitations greater than 0.051375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4713 %
|
||
|
||
Double Excitation Contribution : 95.5287 %
|
||
|
||
||T1||/||T2|| : 0.2163
|
||
|
||
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 | | 0.146488 |
|
||
| 3 2 | 2 2 | 80 | | 0.146488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.900368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9239
|
||
|
||
Printed all single excitations greater than 0.042291
|
||
|
||
Printed all double excitations greater than 0.195478
|
||
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= 0.515724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489662 13.324372
|
||
2 0.491629 13.377907
|
||
3 0.517400 14.079175
|
||
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= 0.517400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489662 13.324369
|
||
2 0.491630 13.377920
|
||
3 0.517307 14.076631
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.914376523087697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0185 %
|
||
|
||
Double Excitation Contribution : 6.9815 %
|
||
|
||
||T1||/||T2|| : 3.6502
|
||
|
||
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 | | 0.661155 |
|
||
| 3 2 | 1 2 | 79 | | 0.661155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078619 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060999 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078619 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.192892
|
||
|
||
Printed all double excitations greater than 0.052845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4292 %
|
||
|
||
Double Excitation Contribution : 6.5708 %
|
||
|
||
||T1||/||T2|| : 3.7708
|
||
|
||
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 | | -0.654008 |
|
||
| 3 2 | 1 2 | 79 | | 0.654008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.079242 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.079242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9317
|
||
|
||
Printed all single excitations greater than 0.193318
|
||
|
||
Printed all double excitations greater than 0.051267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9445 %
|
||
|
||
Double Excitation Contribution : 95.0555 %
|
||
|
||
||T1||/||T2|| : 0.2281
|
||
|
||
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 | | 0.154144 |
|
||
| 3 2 | 2 2 | 80 | | 0.154144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.897353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9235
|
||
|
||
Printed all single excitations greater than 0.044472
|
||
|
||
Printed all double excitations greater than 0.194993
|
||
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= 0.491630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489690 13.325145
|
||
2 0.491652 13.378543
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.940030786304419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0710 %
|
||
|
||
Double Excitation Contribution : 6.9290 %
|
||
|
||
||T1||/||T2|| : 3.6650
|
||
|
||
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 | | 0.661349 |
|
||
| 3 2 | 1 2 | 79 | | 0.661349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078405 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060907 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078405 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.192947
|
||
|
||
Printed all double excitations greater than 0.052646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4516 %
|
||
|
||
Double Excitation Contribution : 6.5484 %
|
||
|
||
||T1||/||T2|| : 3.7777
|
||
|
||
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 | | -0.654104 |
|
||
| 3 2 | 1 2 | 79 | | 0.654104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078973 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.078973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
Printed all single excitations greater than 0.193341
|
||
|
||
Printed all double excitations greater than 0.051179
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489690 13.325149
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.941992969703449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0710 %
|
||
|
||
Double Excitation Contribution : 6.9290 %
|
||
|
||
||T1||/||T2|| : 3.6650
|
||
|
||
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 | | 0.661349 |
|
||
| 3 2 | 1 2 | 79 | | 0.661349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078405 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060907 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078405 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.192947
|
||
|
||
Printed all double excitations greater than 0.052646
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.525268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4673051080 12.7160188376
|
||
2 0.4774903465 12.9931732759
|
||
3 0.4934899554 13.4285447807
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.964378099105147
|
||
@@ 4 2 -459.954192860596720
|
||
@@ 4 3 -459.938193251701932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2687 % / 96.1013 %
|
||
|
||
||T1||/||T2|| : 0.1941
|
||
|
||
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 | | -0.112046 |
|
||
| 2 3 | 2 2 | 126 | | 0.066970 |
|
||
| 3 2 | 1 2 | 79 | | 0.112046 |
|
||
| 3 2 | 2 2 | 80 | | -0.066970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.906004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9246
|
||
|
||
|
||
Printed all single excitations greater than 0.038105
|
||
|
||
|
||
Printed all double excitations greater than 0.196336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3664 % / 1.4610 %
|
||
|
||
||T1||/||T2|| : 7.3295
|
||
|
||
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 | | 0.667031 |
|
||
| 3 2 | 1 2 | 79 | | 0.667031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040948 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3907 % / 1.7796 %
|
||
|
||
||T1||/||T2|| : 6.7138
|
||
|
||
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 | | 0.672273 |
|
||
| 3 2 | 1 2 | 79 | | -0.672273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.041960 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.029850 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.041960 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.029850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197818
|
||
|
||
|
||
Printed all double excitations greater than 0.029464
|
||
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= 0.493490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.469204 12.767677
|
||
2 0.477510 12.993700
|
||
3 0.493530 13.429639
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.938153057209206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2701 % / 95.6400 %
|
||
|
||
||T1||/||T2|| : 0.2065
|
||
|
||
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 | | -0.121721 |
|
||
| 2 3 | 2 2 | 126 | | 0.066940 |
|
||
| 3 2 | 1 2 | 79 | | 0.121721 |
|
||
| 3 2 | 2 2 | 80 | | -0.066940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.903170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9243
|
||
|
||
|
||
Printed all single excitations greater than 0.040447
|
||
|
||
|
||
Printed all double excitations greater than 0.195867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3640 % / 1.4547 %
|
||
|
||
||T1||/||T2|| : 7.3473
|
||
|
||
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 | | 0.667058 |
|
||
| 3 2 | 1 2 | 79 | | 0.667058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040800 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
|
||
Printed all single excitations greater than 0.198173
|
||
|
||
|
||
Printed all double excitations greater than 0.026972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3882 % / 1.7843 %
|
||
|
||
||T1||/||T2|| : 6.7105
|
||
|
||
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 | | 0.672197 |
|
||
| 3 2 | 1 2 | 79 | | -0.672197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.030285 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.041808 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.029766 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.041808 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.029766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.197816
|
||
|
||
|
||
Printed all double excitations greater than 0.029479
|
||
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= 0.477510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470131 12.792917
|
||
2 0.477525 12.994103
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.954158683197704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2706 % / 95.3775 %
|
||
|
||
||T1||/||T2|| : 0.2133
|
||
|
||
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 | | -0.126892 |
|
||
| 2 3 | 2 2 | 126 | | 0.066951 |
|
||
| 3 2 | 1 2 | 79 | | 0.126892 |
|
||
| 3 2 | 2 2 | 80 | | -0.066951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.901591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9241
|
||
|
||
|
||
Printed all single excitations greater than 0.041722
|
||
|
||
|
||
Printed all double excitations greater than 0.195600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 1.4512 %
|
||
|
||
||T1||/||T2|| : 7.3572
|
||
|
||
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 | | 0.667078 |
|
||
| 3 2 | 1 2 | 79 | | 0.667078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040708 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026937
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470553 12.804409
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470530 12.803785
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.961152754051568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 95.2492 %
|
||
|
||
||T1||/||T2|| : 0.2166
|
||
|
||
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 | | -0.129322 |
|
||
| 2 3 | 2 2 | 126 | | 0.066994 |
|
||
| 3 2 | 1 2 | 79 | | 0.129322 |
|
||
| 3 2 | 2 2 | 80 | | -0.066994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.900840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9241
|
||
|
||
|
||
Printed all single excitations greater than 0.042332
|
||
|
||
|
||
Printed all double excitations greater than 0.195469
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0397433343
|
||
Total MP2 energy: -460.4007771429
|
||
Total CC2 energy: -460.4027166412
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3344713 | 9.10143 | 73407.969 | 96.77 |
|
||
| ^1A1 | 2 | 0.4944023 | 13.45337 | 108508.764 | 96.58 |
|
||
| ^1A1 | 3 | 0.5181740 | 14.10023 | 113726.052 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1701921 | 4.63116 | 37352.854 | 99.51 |
|
||
| ^3A1 | 2 | 0.4620296 | 12.57246 | 101403.772 | 99.00 |
|
||
| ^3A1 | 3 | 0.4809848 | 13.08826 | 105563.961 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1644248 | 4.47423 | 36087.083 | 94.78 |
|
||
| ^1B1 | 2 | 0.4233079 | 11.51879 | 92905.345 | 95.17 |
|
||
| ^1B1 | 3 | 0.4611738 | 12.54918 | 101215.955 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1469483 | 3.99867 | 32251.430 | 98.73 |
|
||
| ^3B1 | 2 | 0.4085981 | 11.11852 | 89676.925 | 98.61 |
|
||
| ^3B1 | 3 | 0.4529032 | 12.32412 | 99400.768 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1644248 | 4.47423 | 36087.083 | 94.78 |
|
||
| ^1B2 | 2 | 0.4233079 | 11.51879 | 92905.345 | 95.17 |
|
||
| ^1B2 | 3 | 0.4611738 | 12.54918 | 101215.955 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1469483 | 3.99867 | 32251.430 | 98.73 |
|
||
| ^3B2 | 2 | 0.4085981 | 11.11852 | 89676.925 | 98.61 |
|
||
| ^3B2 | 3 | 0.4529032 | 12.32412 | 99400.768 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4944023 | 13.45337 | 108508.762 | 96.09 |
|
||
| ^1A2 | 2 | 0.4965308 | 13.51129 | 108975.905 | 96.22 |
|
||
| ^1A2 | 3 | 0.5487917 | 14.93338 | 120445.850 | 96.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4809858 | 13.08829 | 105564.171 | 98.84 |
|
||
| ^3A2 | 2 | 0.4980705 | 13.55319 | 109313.835 | 98.69 |
|
||
| ^3A2 | 3 | 0.5282114 | 14.37336 | 115928.995 | 99.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0682453196
|
||
2 ^1A1 -459.9083143290
|
||
3 ^1A1 -459.8845426164
|
||
1 ^3A1 -460.2325245121
|
||
2 ^3A1 -459.9406870571
|
||
3 ^3A1 -459.9217318415
|
||
1 ^1B1 -460.2382917921
|
||
2 ^1B1 -459.9794087408
|
||
3 ^1B1 -459.9415428135
|
||
1 ^3B1 -460.2557683141
|
||
2 ^3B1 -459.9941185007
|
||
3 ^3B1 -459.9498134146
|
||
1 ^1B2 -460.2382917921
|
||
2 ^1B2 -459.9794087408
|
||
3 ^1B2 -459.9415428135
|
||
1 ^3B2 -460.2557683141
|
||
2 ^3B2 -459.9941185007
|
||
3 ^3B2 -459.9498134146
|
||
1 ^1A2 -459.9083143413
|
||
2 ^1A2 -459.9061858793
|
||
3 ^1A2 -459.8539249659
|
||
1 ^3A2 -459.9217308832
|
||
2 ^3A2 -459.9046461562
|
||
3 ^3A2 -459.8745052685
|
||
|
||
|
||
Total SCF energy: -460.0397433343
|
||
Total RSTAR energy: -460.4027166412
|
||
Total CCSD energy: -460.4182526421
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3323743 | 9.04436 | 72947.728 | 94.09 |
|
||
| ^1A1 | 2 | 0.4923585 | 13.39776 | 108060.207 | 95.49 |
|
||
| ^1A1 | 3 | 0.5148836 | 14.01069 | 113003.877 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1700304 | 4.62676 | 37317.366 | 99.35 |
|
||
| ^3A1 | 2 | 0.4606211 | 12.53414 | 101094.651 | 98.84 |
|
||
| ^3A1 | 3 | 0.4794319 | 13.04601 | 105223.146 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1571101 | 4.27518 | 34481.689 | 90.04 |
|
||
| ^1B1 | 2 | 0.4234652 | 11.52307 | 92939.873 | 93.88 |
|
||
| ^1B1 | 3 | 0.4634553 | 12.61126 | 101716.684 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1425794 | 3.87978 | 31292.560 | 97.74 |
|
||
| ^3B1 | 2 | 0.4076458 | 11.09261 | 89467.912 | 98.28 |
|
||
| ^3B1 | 3 | 0.4558985 | 12.40563 | 100058.160 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1571101 | 4.27518 | 34481.689 | 90.04 |
|
||
| ^1B2 | 2 | 0.4234652 | 11.52307 | 92939.873 | 93.88 |
|
||
| ^1B2 | 3 | 0.4634553 | 12.61126 | 101716.684 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1425794 | 3.87978 | 31292.560 | 97.74 |
|
||
| ^3B2 | 2 | 0.4076458 | 11.09261 | 89467.912 | 98.28 |
|
||
| ^3B2 | 3 | 0.4558985 | 12.40563 | 100058.160 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4923575 | 13.39773 | 108059.971 | 94.95 |
|
||
| ^1A2 | 2 | 0.4942717 | 13.44982 | 108480.088 | 95.11 |
|
||
| ^1A2 | 3 | 0.5450984 | 14.83288 | 119635.271 | 95.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4794325 | 13.04602 | 105223.267 | 98.67 |
|
||
| ^3A2 | 2 | 0.4956481 | 13.48727 | 108782.178 | 98.49 |
|
||
| ^3A2 | 3 | 0.5252683 | 14.29328 | 115283.067 | 98.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0858783363
|
||
2 ^1A1 -459.9258941067
|
||
3 ^1A1 -459.9033690904
|
||
1 ^3A1 -460.2482222094
|
||
2 ^3A1 -459.9576315175
|
||
3 ^3A1 -459.9388207100
|
||
1 ^1B1 -460.2611425036
|
||
2 ^1B1 -459.9947874206
|
||
3 ^1B1 -459.9547973238
|
||
1 ^3B1 -460.2756732473
|
||
2 ^3B1 -460.0106068375
|
||
3 ^3B1 -459.9623541147
|
||
1 ^1B2 -460.2611425036
|
||
2 ^1B2 -459.9947874206
|
||
3 ^1B2 -459.9547973238
|
||
1 ^3B2 -460.2756732473
|
||
2 ^3B2 -460.0106068375
|
||
3 ^3B2 -459.9623541147
|
||
1 ^1A2 -459.9258951834
|
||
2 ^1A2 -459.9239809864
|
||
3 ^1A2 -459.8731542336
|
||
1 ^3A2 -459.9388201584
|
||
2 ^3A2 -459.9226045629
|
||
3 ^3A2 -459.8929843361
|
||
|
||
|
||
Total SCF energy: -460.0397433343
|
||
Total RSTAR energy: -460.4182526421
|
||
Total CC3 energy: -460.4316832071
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3271563 | 8.90238 | 71802.517 | 92.61 |
|
||
| ^1A1 | 2 | 0.4896946 | 13.32527 | 107475.533 | 93.86 |
|
||
| ^1A1 | 3 | 0.5027185 | 13.67967 | 110333.952 | 63.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1723029 | 4.68860 | 37816.124 | 99.26 |
|
||
| ^3A1 | 2 | 0.4593780 | 12.50031 | 100821.806 | 98.43 |
|
||
| ^3A1 | 3 | 0.4775175 | 12.99391 | 104802.978 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1496123 | 4.07116 | 32836.095 | 86.97 |
|
||
| ^1B1 | 2 | 0.4192032 | 11.40710 | 92004.463 | 91.37 |
|
||
| ^1B1 | 3 | 0.4596420 | 12.50750 | 100879.767 | 92.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1374257 | 3.73954 | 30161.455 | 97.03 |
|
||
| ^3B1 | 2 | 0.4040291 | 10.99419 | 88674.140 | 97.14 |
|
||
| ^3B1 | 3 | 0.4524232 | 12.31106 | 99295.415 | 97.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1496123 | 4.07116 | 32836.095 | 86.97 |
|
||
| ^1B2 | 2 | 0.4192032 | 11.40710 | 92004.463 | 91.37 |
|
||
| ^1B2 | 3 | 0.4596420 | 12.50750 | 100879.767 | 92.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1374257 | 3.73954 | 30161.455 | 97.03 |
|
||
| ^3B2 | 2 | 0.4040291 | 10.99419 | 88674.140 | 97.14 |
|
||
| ^3B2 | 3 | 0.4524232 | 12.31106 | 99295.415 | 97.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4896902 | 13.32515 | 107474.583 | 93.07 |
|
||
| ^1A2 | 2 | 0.4916524 | 13.37854 | 107905.233 | 93.45 |
|
||
| ^1A2 | 3 | 0.5173067 | 14.07663 | 113535.693 | 4.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4705305 | 12.80378 | 103269.497 | 4.48 |
|
||
| ^3A2 | 2 | 0.4775245 | 12.99410 | 104804.518 | 98.19 |
|
||
| ^3A2 | 3 | 0.4935301 | 13.42964 | 108317.347 | 97.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.1045268634
|
||
2 ^1A1 -459.9419886441
|
||
3 ^1A1 -459.9289647265
|
||
1 ^3A1 -460.2593802674
|
||
2 ^3A1 -459.9723052518
|
||
3 ^3A1 -459.9541656994
|
||
1 ^1B1 -460.2820709507
|
||
2 ^1B1 -460.0124800244
|
||
3 ^1B1 -459.9720411629
|
||
1 ^3B1 -460.2942575034
|
||
2 ^3B1 -460.0276540948
|
||
3 ^3B1 -459.9792600050
|
||
1 ^1B2 -460.2820709507
|
||
2 ^1B2 -460.0124800244
|
||
3 ^1B2 -459.9720411629
|
||
1 ^3B2 -460.2942575034
|
||
2 ^3B2 -460.0276540948
|
||
3 ^3B2 -459.9792600050
|
||
1 ^1A2 -459.9419929697
|
||
2 ^1A2 -459.9400307863
|
||
3 ^1A2 -459.9143765231
|
||
1 ^3A2 -459.9611527541
|
||
2 ^3A2 -459.9541586832
|
||
3 ^3A2 -459.9381530572
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 97062.523 24329.485
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:21:25 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 26 hours 57 minutes 48 seconds
|
||
Total wall time used in DALTON: 6 hours 45 minutes 31 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:21:25 2020
|
||
Host name : nazare095.cluster
|