************************************************************************ *************** 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) : Sat Jan 18 07:38:24 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- 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" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.36425155 Isotope 1 1 : 0.00000000 0.00000000 2.53574845 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3642515482 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.075351 0.000000 1.000000 0.000000 IC 2.075351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 243514.95 MHz ( 8.122785 cm-1) @ Nuclear repulsion energy : 1.034482758621 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 1.44299381 3.66772418 12.23421098 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.93 seconds Total CPU time used in HERMIT: 2.17 seconds Total wall time used in HERMIT: 0.55 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: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.484879 -0.581161 -0.168838 -0.069122 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:38:25 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 4 @ 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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 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 4 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 0.84 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -7.94089545634 7.38D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.961894 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98328124700 1.52D-01 -4.24D-02 2 0 0 0 Virial theorem: -V/T = 1.990832 @ MULPOP Li 0.39; H -0.39; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98646026895 2.35D-02 -3.18D-03 2 0 0 0 Virial theorem: -V/T = 1.995901 @ MULPOP Li 0.28; H -0.28; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98657551883 3.25D-03 -1.15D-04 2 0 0 0 Virial theorem: -V/T = 1.996322 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 5 -7.98657885776 5.09D-04 -3.34D-06 2 0 0 0 Virial theorem: -V/T = 1.996275 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 6 -7.98657895252 6.60D-05 -9.48D-08 2 0 0 0 Virial theorem: -V/T = 1.996266 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 7 -7.98657895446 1.92D-05 -1.94D-09 2 0 0 0 Virial theorem: -V/T = 1.996264 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 8 -7.98657895469 3.50D-06 -2.31D-10 2 0 0 0 Virial theorem: -V/T = 1.996264 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 9 -7.98657895469 2.73D-07 -7.10D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986578954694 2.73D-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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43986970 -0.30495865 -0.00375792 0.05252713 0.05737696 0.14342597 0.16778259 0.17723261 0.21964654 0.33883791 0.39333752 0.41698068 0.45710249 0.50750685 0.54483368 0.67056617 0.76671484 0.81448459 0.96726369 0.99389222 1.23790962 1.24117419 2 B1 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841 0.48835942 0.49161420 0.65685502 0.97581601 1.01199970 1.24403179 1.28827724 1.34639651 1.45786447 1.50788081 1.97569372 2.37203142 3.19714291 4.32039093 4.95213521 3 B2 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841 0.48835942 0.49161420 0.65685502 0.97581601 1.01199970 1.24403179 1.28827724 1.34639651 1.45786447 1.50788081 1.97569372 2.37203142 3.19714291 4.32039093 4.95213521 4 A2 0.16778259 0.45710249 0.50750685 0.99389222 1.23790962 1.24117419 1.35713500 1.97293052 2.63101711 6.34657009 8.57257835 E(LUMO) : -0.00375792 au (symmetry 1) - E(HOMO) : -0.30495865 au (symmetry 1) ------------------------------------------ gap : 0.30120073 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.408 0.400 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986578954694 @ Nuclear repulsion: 1.034482758621 @ Electronic energy: -9.021061713314 @ Final gradient norm: 0.000000273144 Date and time (Linux) : Sat Jan 18 07:38:25 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0025 -0.0068 -0.0054 -0.0579 0.0007 -0.0429 -0.0000 2 Li :s 0.0100 0.1895 -0.0922 0.0029 0.0771 -0.0794 -0.0000 3 Li :s 0.0202 0.0695 -9.0671 -34.7399 -11.2926 -27.2819 -0.0000 4 Li :s -0.0068 0.3956 15.8874 62.0750 19.0910 47.0722 0.0000 5 Li :s 0.0004 0.0239 -2.3449 -6.5523 -1.5736 -3.4119 -0.0000 6 Li :pz -0.0218 0.0695 0.0333 -0.0171 -0.0396 0.0052 -0.0000 7 Li :pz 0.0261 0.1576 0.0052 0.0350 -0.4764 -0.1219 -0.0000 8 Li :pz 0.0017 0.0643 -0.0012 0.0053 -1.7945 0.8978 0.0000 9 Li :pz -0.0005 0.0065 0.5022 -0.3636 1.5755 -0.5645 -0.0000 10 Li :dxx -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 -0.4027 11 Li :dyy -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 0.4027 12 Li :dzz -0.0037 0.0136 -0.0179 0.1276 -0.1478 -0.2690 -0.0000 13 Li :dxx -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 1.8065 14 Li :dyy -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 -1.8065 15 Li :dzz -0.0056 -0.0082 0.0118 -0.5443 0.2793 1.2875 0.0000 16 Li :dxx 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 -0.9031 17 Li :dyy 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 0.9031 18 Li :dzz 0.0000 -0.0226 -1.8189 -6.6510 -2.3886 -6.2941 -0.0000 19 Li :fxxz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 -0.0138 20 Li :fyyz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 0.0138 21 Li :fzzz -0.0037 0.0050 -0.0058 0.0036 -0.0444 0.0186 0.0000 22 Li :fxxz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 0.0427 23 Li :fyyz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 -0.0427 24 Li :fzzz -0.0029 -0.0026 0.0060 -0.0059 0.0484 -0.0596 -0.0000 25 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 -0.1376 26 Li :g500 0.0006 0.0004 0.0140 0.0082 0.0327 0.1215 0.0000 27 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 -0.1374 28 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 0.1376 29 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 0.1374 30 Li :g500 -0.0002 0.0024 -0.0084 0.0301 -0.0461 -0.1058 -0.0000 31 H :s 0.0087 0.7786 0.1215 0.0245 -0.1336 -0.1679 0.0000 32 H :s -0.0011 -0.0310 -0.0045 0.0030 -0.0071 0.0603 0.0000 33 H :s 0.0138 -0.1499 0.0567 -0.0741 0.4621 -0.3002 -0.0000 34 H :s 0.0011 0.0259 0.1480 -0.1378 0.8251 0.6435 0.0000 36 H :pz -0.0051 -0.0126 -0.0064 -0.0095 0.0161 -0.0296 0.0000 37 H :pz -0.0064 0.0078 -0.0350 0.0338 -0.2388 0.0645 0.0000 41 H :dxx -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 -0.0004 42 H :dyy -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 0.0004 43 H :dzz 0.0008 0.0032 0.0019 -0.0014 0.0102 -0.0021 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0774 -0.0524 0.0558 0.0217 0.0156 2 Li :s 0.3223 -0.0571 0.0575 0.2128 0.2593 3 Li :s 61.4104 0.5981 30.8039 -51.0205 -44.9892 4 Li :s -104.9717 4.8320 -47.2483 91.2801 77.2454 5 Li :s 6.8889 -0.6168 2.2272 -4.5362 -3.6626 6 Li :pz -0.0266 -0.0598 0.0903 -0.0102 0.0099 7 Li :pz -0.0427 1.2086 1.6473 0.2160 -0.2246 8 Li :pz 0.6703 4.7431 1.5335 1.2811 -1.0810 9 Li :pz -0.2621 -1.2186 0.0727 -0.1273 0.2507 10 Li :dxx 0.0016 -0.1429 -0.0608 0.1069 -0.5014 11 Li :dyy 0.0016 -0.1429 -0.0608 0.1069 -0.5014 12 Li :dzz -0.1589 0.4955 0.0665 -0.8357 0.5188 13 Li :dxx 0.0407 0.5851 0.3799 -0.5920 2.2749 14 Li :dyy 0.0407 0.5851 0.3799 -0.5920 2.2749 15 Li :dzz 1.0319 -1.3291 -0.8785 3.3602 -2.6834 16 Li :dxx 12.3223 -0.7332 5.7476 -11.0724 -10.0899 17 Li :dyy 12.3223 -0.7332 5.7476 -11.0724 -10.0899 18 Li :dzz 11.8516 1.3249 7.7729 -11.1589 -9.2199 19 Li :fxxz 0.0008 -0.0117 -0.0110 0.0058 -0.0139 20 Li :fyyz 0.0008 -0.0117 -0.0110 0.0058 -0.0139 21 Li :fzzz 0.0323 0.0876 -0.1169 -0.0798 -0.0224 22 Li :fxxz -0.0873 -0.2422 0.2408 0.1129 0.0819 23 Li :fyyz -0.0873 -0.2422 0.2408 0.1129 0.0819 24 Li :fzzz -0.0496 -0.0573 0.2988 0.0808 0.0938 25 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806 26 Li :g500 0.0386 -0.1005 -0.0283 0.0671 -0.3612 27 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065 28 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806 29 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065 30 Li :g500 -0.0414 0.1517 0.0498 -0.2953 0.1867 31 H :s -0.0346 -0.3940 -0.2882 0.1392 -0.1753 32 H :s 0.0220 -0.0175 -0.1662 -0.0450 -0.0082 33 H :s -0.3440 -0.5431 1.8558 1.2271 -0.1024 34 H :s -0.1440 -5.9068 -7.9363 -4.0549 1.4485 35 H :pz -0.0038 0.0872 0.1783 0.1550 -0.0624 36 H :pz 0.0086 -0.3297 -0.6778 -0.5791 0.2197 37 H :pz 0.1270 0.7497 0.0411 -0.0091 -0.2003 41 H :dxx 0.0038 -0.0269 -0.0708 -0.0274 0.0060 42 H :dyy 0.0038 -0.0269 -0.0708 -0.0274 0.0060 43 H :dzz -0.0048 -0.0511 -0.0427 -0.0344 0.0267 44 H :fxxz -0.0010 0.0320 0.0673 0.0587 -0.0233 45 H :fyyz -0.0010 0.0320 0.0673 0.0587 -0.0233 46 H :fzzz -0.0014 0.0318 0.0679 0.0604 -0.0236 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0196 0.0701 0.0257 -0.1017 -0.0254 0.0000 0.0245 2 Li :px 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315 3 Li :px -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143 4 Li :px 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104 5 Li :dxz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921 6 Li :dxz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119 7 Li :dxz -0.1936 -0.3153 1.7589 -0.0707 1.5999 -0.0000 -0.8861 8 Li :fxxx -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618 9 Li :fxyy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618 10 Li :fxzz -0.0107 0.0274 0.0278 0.0906 -0.1058 0.0000 -0.2150 11 Li :fxxx 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981 12 Li :fxyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981 13 Li :fxzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617 14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442 15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442 16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363 17 H :px -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689 18 H :px 0.0109 -0.0098 -0.0713 -0.0561 0.2327 0.0000 0.6604 19 H :px 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117 21 H :dxz -0.0021 0.0009 0.0079 0.0098 -0.0039 0.0000 -0.0308 22 H :fxxx -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648 23 H :fxyy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648 24 H :fxzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615 Orbital 8 9 10 1 Li :px 0.3391 0.0020 -0.0538 2 Li :px -0.1887 -0.5600 -0.6749 3 Li :px 2.3592 0.1742 0.0246 4 Li :px -0.6385 -0.0355 -0.0039 5 Li :dxz -0.1306 2.2218 -2.2097 6 Li :dxz 0.2805 -9.1462 7.5461 7 Li :dxz -0.0192 1.0051 -1.0590 8 Li :fxxx 0.1724 0.0014 -0.0100 9 Li :fxyy 0.1724 0.0014 -0.0100 10 Li :fxzz 0.1889 -0.0646 0.0723 11 Li :fxxx -0.4773 0.0678 0.1111 12 Li :fxyy -0.4773 0.0678 0.1111 13 Li :fxzz -0.5186 -0.4952 -0.4081 14 Li :g500 -0.0349 0.7427 -0.7877 15 Li :g500 -0.0349 0.7427 -0.7877 16 Li :g500 -0.0354 0.7641 -0.7820 17 H :px 0.0390 0.8634 0.6490 18 H :px -0.1458 -3.1781 -2.4058 19 H :px 0.0853 2.3760 1.8884 21 H :dxz 0.0133 -0.0066 -0.0251 22 H :fxxx 0.0147 0.3183 0.2417 23 H :fxyy 0.0147 0.3183 0.2417 24 H :fxzz 0.0138 0.3229 0.2390 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0196 0.0701 0.0257 -0.1017 -0.0254 -0.0000 0.0245 2 Li :py 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315 3 Li :py -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143 4 Li :py 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104 5 Li :dyz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921 6 Li :dyz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119 7 Li :dyz -0.1936 -0.3153 1.7589 -0.0707 1.5999 0.0000 -0.8861 8 Li :fxxy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618 9 Li :fyyy -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618 10 Li :fyzz -0.0107 0.0274 0.0278 0.0906 -0.1058 -0.0000 -0.2150 11 Li :fxxy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981 12 Li :fyyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981 13 Li :fyzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617 14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442 15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442 16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363 17 H :py -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689 18 H :py 0.0109 -0.0098 -0.0713 -0.0561 0.2327 -0.0000 0.6604 19 H :py 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117 21 H :dyz -0.0021 0.0009 0.0079 0.0098 -0.0039 -0.0000 -0.0308 22 H :fxxy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648 23 H :fyyy -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648 24 H :fyzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615 Orbital 8 9 10 1 Li :py 0.3391 0.0020 -0.0538 2 Li :py -0.1887 -0.5600 -0.6749 3 Li :py 2.3592 0.1742 0.0246 4 Li :py -0.6385 -0.0355 -0.0039 5 Li :dyz -0.1306 2.2218 -2.2097 6 Li :dyz 0.2805 -9.1462 7.5461 7 Li :dyz -0.0192 1.0051 -1.0590 8 Li :fxxy 0.1724 0.0014 -0.0100 9 Li :fyyy 0.1724 0.0014 -0.0100 10 Li :fyzz 0.1889 -0.0646 0.0723 11 Li :fxxy -0.4773 0.0678 0.1111 12 Li :fyyy -0.4773 0.0678 0.1111 13 Li :fyzz -0.5186 -0.4952 -0.4081 14 Li :g500 -0.0349 0.7427 -0.7877 15 Li :g500 -0.0349 0.7427 -0.7877 16 Li :g500 -0.0354 0.7641 -0.7820 17 H :py 0.0390 0.8634 0.6490 18 H :py -0.1458 -3.1781 -2.4058 19 H :py 0.0853 2.3760 1.8884 21 H :dyz 0.0133 -0.0066 -0.0251 22 H :fxxy 0.0147 0.3183 0.2417 23 H :fyyy 0.0147 0.3183 0.2417 24 H :fyzz 0.0138 0.3229 0.2390 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8054 -1.6844 -0.8084 3.0925 -0.0876 0.0000 0.2388 2 Li :dxy 3.6130 7.7954 3.8082 -11.5096 0.3471 -0.0000 -0.8662 3 Li :dxy -1.8062 -1.6608 -0.7426 1.4439 -0.0404 0.0000 0.0913 4 Li :fxyz -0.0275 0.1569 -0.3675 -0.1453 -0.3901 0.0000 1.5392 5 Li :fxyz 0.0854 -0.5880 1.1417 0.0830 0.3060 0.0000 -0.9822 6 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 0.2887 0.0576 7 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 -0.2887 0.0576 8 Li :g500 -0.2749 -0.5779 -0.3113 1.0809 0.6192 0.0000 0.2480 9 H :dxy 0.0001 -0.0008 0.0017 0.0007 0.0108 -0.0000 0.0002 10 H :dxy -0.0007 0.0040 -0.0002 -0.0033 -0.0674 0.0000 0.0047 11 H :fxyz -0.0004 0.0016 -0.0048 0.0001 0.0170 -0.0000 0.0139 Orbital 8 9 10 1 Li :dxy -0.8237 -0.1152 0.1178 2 Li :dxy 9.9272 0.3027 -0.1983 3 Li :dxy -0.9589 -0.0165 0.0225 4 Li :fxyz 0.0010 -0.4100 0.2195 5 Li :fxyz -0.0074 0.0180 -0.1228 6 Li :g500 -1.0961 0.0018 0.0063 7 Li :g500 -1.0961 0.0018 0.0063 8 Li :g500 -1.1019 -0.3608 0.0886 9 H :dxy -0.0019 -0.1554 -0.0582 10 H :dxy 0.0163 1.2902 -0.0830 11 H :fxyz -0.0027 0.0093 1.0140 Total CPU time used in SIRIUS : 1.49 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:38:25 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 : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0447156712028551 Iter. 1: Coupled cluster CC2 energy : -8.0447120159912693 Iter. 2: Coupled cluster CC2 energy : -8.0448319257029226 Iter. 3: Coupled cluster CC2 energy : -8.0448368644770092 Iter. 4: Coupled cluster CC2 energy : -8.0448332956658000 Iter. 5: Coupled cluster CC2 energy : -8.0448341457864050 Iter. 6: Coupled cluster CC2 energy : -8.0448342604377459 Iter. 7: Coupled cluster CC2 energy : -8.0448342063450848 Iter. 8: Coupled cluster CC2 energy : -8.0448342103348427 CC2 energy converged to within 0.10D-07 is -8.044834210335 Final 2-norm of the CC vector function: 5.56541777D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9865789547 Total MP2 energy: -8.0447156712 Total CC2 energy: -8.0448342103 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451579913 3.9499498717 2 0.2308878187 6.2827771453 3 0.2470990670 6.7239076500 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.899676219060596 @@ 1 2 -7.813946391589698 @@ 1 3 -7.797735143335694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8088 % Double Excitation Contribution : 4.1912 % ||T1||/||T2|| : 4.7812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.854165 | | 1 1 | 2 2 | 46 | | -0.285407 | | 1 1 | 3 2 | 47 | | -0.334498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.078463 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.105280 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.058964 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064003 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046183 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.042558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6183 % Double Excitation Contribution : 4.3817 % ||T1||/||T2|| : 4.6714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.216577 | | 1 1 | 2 2 | 46 | | 0.875060 | | 1 1 | 3 2 | 47 | | -0.281012 | | 1 1 | 6 2 | 50 | | 0.211083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079838 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.091853 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.060732 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.081105 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2185 % Double Excitation Contribution : 3.7815 % ||T1||/||T2|| : 5.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.422635 | | 1 1 | 3 2 | 47 | | 0.842767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049382 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.081113 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.063511 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.077525 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.052015 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.039692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.196182 Printed all double excitations greater than 0.038892 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1268761991 3.4524770010 2 0.2153572587 5.8601691089 3 0.2404111234 6.5419194459 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.917958011227992 @@ 1 2 -7.829476951635092 @@ 1 3 -7.804423086983837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4718 % Double Excitation Contribution (+/-): 0.0064 % / 0.5218 % ||T1||/||T2|| : 13.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812401 | | 1 1 | 2 2 | 46 | | -0.200695 | | 1 1 | 3 2 | 47 | | -0.439661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.019545 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.025587 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026190 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.022222 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019866 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.015017 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.019900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2739 % Double Excitation Contribution (+/-): 0.0024 % / 0.7237 % ||T1||/||T2|| : 11.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.749816 | | 1 1 | 3 2 | 47 | | -0.469210 | | 1 1 | 4 2 | 48 | | -0.223824 | | 1 1 | 7 2 | 51 | | -0.279732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.029892 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.024741 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027311 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.025309 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.029670 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.024981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8778 % Double Excitation Contribution (+/-): 0.0036 % / 1.1186 % ||T1||/||T2|| : 9.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.552005 | | 1 1 | 2 2 | 46 | | 0.477334 | | 1 1 | 3 2 | 47 | | 0.562114 | | 1 1 | 6 2 | 50 | | 0.279453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.058764 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.030377 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.031239 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021296 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021187 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812205545 4.9312621349 2 0.2589371146 7.0460373111 3 0.3058344699 8.3221792651 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863613655846895 @@ 2 2 -7.785897095754604 @@ 2 3 -7.738999740436488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3155 % Double Excitation Contribution : 4.6845 % ||T1||/||T2|| : 4.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.774294 | | 2 1 | 2 2 | 26 | | 0.541342 | | 2 1 | 3 2 | 27 | | 0.197002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.075708 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076096 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.064354 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062872 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048845 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.053930 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050500 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4806 % Double Excitation Contribution : 4.5194 % ||T1||/||T2|| : 4.5964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.582532 | | 2 1 | 2 2 | 26 | | 0.739304 | | 2 1 | 4 2 | 28 | | -0.245485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058318 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061293 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.046314 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.058608 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043153 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065618 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070692 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.056094 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058242 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.045395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9146 % Double Excitation Contribution : 4.0854 % ||T1||/||T2|| : 4.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.065977 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.077854 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065432 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087780 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061389 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.042046 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.048577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040424 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646536420 4.4804535146 2 0.2531225187 6.8878141098 3 0.2921914008 7.9509324706 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.880180568315773 @@ 2 2 -7.791711691588236 @@ 2 3 -7.752642809513744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4072 % Double Excitation Contribution (+/-): 0.0049 % / 0.5879 % ||T1||/||T2|| : 12.9501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.695790 | | 2 1 | 2 2 | 26 | | 0.586945 | | 2 1 | 3 2 | 27 | | 0.326580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024013 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026654 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021028 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025105 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.019399 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015884 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016910 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.015818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9504 % Double Excitation Contribution (+/-): 0.0035 % / 1.0461 % ||T1||/||T2|| : 9.7093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.701909 | | 2 1 | 2 2 | 26 | | -0.607918 | | 2 1 | 3 2 | 27 | | -0.229523 | | 2 1 | 4 2 | 28 | | 0.241983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034679 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038685 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029437 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035231 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027139 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025128 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025071 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.020514 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1681 % Double Excitation Contribution (+/-): 0.0034 % / 0.8285 % ||T1||/||T2|| : 10.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.407184 | | 2 1 | 3 2 | 27 | | 0.878154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.021084 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018581 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021229 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033759 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034008 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025985 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027342 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018241 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812205545 4.9312621349 2 0.2589371146 7.0460373111 3 0.3058344699 8.3221792651 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863613655846892 @@ 3 2 -7.785897095754602 @@ 3 3 -7.738999740436483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3155 % Double Excitation Contribution : 4.6845 % ||T1||/||T2|| : 4.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.774294 | | 3 1 | 2 2 | 26 | | 0.541342 | | 3 1 | 3 2 | 27 | | 0.197002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.075708 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076096 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.064354 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062872 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048845 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.053930 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050500 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4806 % Double Excitation Contribution : 4.5194 % ||T1||/||T2|| : 4.5964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.582532 | | 3 1 | 2 2 | 26 | | 0.739304 | | 3 1 | 4 2 | 28 | | -0.245485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058318 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061293 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.046314 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.058608 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043153 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065618 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070692 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.056094 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058242 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.045395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9146 % Double Excitation Contribution : 4.0854 % ||T1||/||T2|| : 4.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.065977 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.077854 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065432 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087780 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061389 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.042046 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.048577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040424 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646536420 4.4804535146 2 0.2531225187 6.8878141098 3 0.2921914008 7.9509324706 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.880180568315772 @@ 3 2 -7.791711691588237 @@ 3 3 -7.752642809513741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4072 % Double Excitation Contribution (+/-): 0.0049 % / 0.5879 % ||T1||/||T2|| : 12.9501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.695790 | | 3 1 | 2 2 | 26 | | 0.586945 | | 3 1 | 3 2 | 27 | | 0.326580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024013 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026654 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021028 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025105 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.019399 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015884 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016910 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.015818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9504 % Double Excitation Contribution (+/-): 0.0035 % / 1.0461 % ||T1||/||T2|| : 9.7093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.701909 | | 3 1 | 2 2 | 26 | | -0.607918 | | 3 1 | 3 2 | 27 | | -0.229523 | | 3 1 | 4 2 | 28 | | 0.241983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034679 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038685 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029437 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035231 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027139 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025128 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025071 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.020514 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1681 % Double Excitation Contribution (+/-): 0.0034 % / 0.8285 % ||T1||/||T2|| : 10.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.407184 | | 3 1 | 3 2 | 27 | | 0.878154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.021084 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018581 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021229 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033759 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034008 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025985 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027342 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018241 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036002909 8.2613841618 2 0.5651183410 15.3776523017 3 0.5863413350 15.9551593452 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.741233919438064 @@ 4 2 -7.479715869309521 @@ 4 3 -7.458492875322150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4906 % Double Excitation Contribution : 4.5094 % ||T1||/||T2|| : 4.6017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967639 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.086267 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089434 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.078418 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077045 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.061119 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043971 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.045110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8657 % Double Excitation Contribution : 5.1343 % ||T1||/||T2|| : 4.2985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.803785 | | 4 1 | 3 2 | 14 | | 0.528856 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.047976 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.068317 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.070392 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.059645 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057306 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.045910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3995 % Double Excitation Contribution : 4.6005 % ||T1||/||T2|| : 4.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.542816 | | 4 1 | 3 2 | 14 | | -0.808055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.048670 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.052788 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.052336 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.052124 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.056913 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.052046 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.058820 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.044078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042897 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3045553526 8.2873727124 2 0.5657084550 15.3937101203 3 0.5849344280 15.9168754591 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.740278857749788 @@ 4 2 -7.479125755318957 @@ 4 3 -7.459899782292399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1016 % Double Excitation Contribution (+/-): 0.0030 % / 0.8954 % ||T1||/||T2|| : 10.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.984825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.038503 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.041402 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.033310 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038057 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.029297 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022896 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.019706 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.023488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1759 % Double Excitation Contribution (+/-): 0.0038 % / 0.8203 % ||T1||/||T2|| : 10.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.744491 | | 4 1 | 3 2 | 14 | | -0.642444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028584 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029664 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025395 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025359 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019462 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.019671 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.018817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1668 % Double Excitation Contribution (+/-): 0.0037 % / 0.8295 % ||T1||/||T2|| : 10.9095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.649966 | | 4 1 | 3 2 | 14 | | 0.750306 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.027311 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.028371 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023570 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024328 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018560 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.024524 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.025897 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.020683 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022684 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018256 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0448342103348427 Iter. 1: Coupled cluster CCSD energy : -8.0532731596123455 Iter. 2: Coupled cluster CCSD energy : -8.0565481244943111 Iter. 3: Coupled cluster CCSD energy : -8.0565623050539017 Iter. 4: Coupled cluster CCSD energy : -8.0565282057143932 Iter. 5: Coupled cluster CCSD energy : -8.0565595068842768 Iter. 6: Coupled cluster CCSD energy : -8.0565696646652274 Iter. 7: Coupled cluster CCSD energy : -8.0565677640817164 Iter. 8: Coupled cluster CCSD energy : -8.0565682616475094 Iter. 9: Coupled cluster CCSD energy : -8.0565683025860952 Iter. 10: Coupled cluster CCSD energy : -8.0565682931783318 CCSD energy converged to within 0.10D-07 is -8.056568293178 Final 2-norm of the CC vector function: 3.15866073D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0448342103 Total CCSD energy: -8.0565682932 +--------------------------------------------+ ! 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: 6609 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 0.1363445512 3.7101239677 2 0.2241518332 6.0994816557 3 0.2413138117 6.5664828457 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.920223741974396 @@ 1 2 -7.832416459937614 @@ 1 3 -7.815254481465256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8931 % Double Excitation Contribution : 9.1069 % ||T1||/||T2|| : 3.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.825705 | | 1 1 | 2 2 | 46 | | -0.278147 | | 1 1 | 3 2 | 47 | | -0.336638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.090217 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136418 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.089667 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100798 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069532 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.077364 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3586 % Double Excitation Contribution : 8.6414 % ||T1||/||T2|| : 3.2515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.846922 | | 1 1 | 3 2 | 47 | | -0.307577 | | 1 1 | 6 2 | 50 | | 0.207272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.093138 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.108819 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083104 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.110624 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085788 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066412 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.063764 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191163 Printed all double excitations greater than 0.058793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5052 % Double Excitation Contribution : 7.4948 % ||T1||/||T2|| : 3.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.443153 | | 1 1 | 3 2 | 47 | | 0.802028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.096732 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085034 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112087 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.074355 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070750 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.058444 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.068686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054753 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1230573025 3.3485595371 2 0.2111908185 5.7467945043 3 0.2356704425 6.4129189591 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.933510990716331 @@ 1 2 -7.845377474659588 @@ 1 3 -7.820897850631262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.0089 % / 1.2797 % ||T1||/||T2|| : 8.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816412 | | 1 1 | 2 2 | 46 | | -0.219275 | | 1 1 | 3 2 | 47 | | -0.427598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.025984 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035129 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040730 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034111 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031599 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026765 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3508 % Double Excitation Contribution (+/-): 0.0027 % / 1.6466 % ||T1||/||T2|| : 7.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.760546 | | 1 1 | 3 2 | 47 | | -0.466038 | | 1 1 | 4 2 | 48 | | -0.219311 | | 1 1 | 7 2 | 51 | | -0.269745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040167 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028467 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041712 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.035875 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046016 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037429 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028537 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028327 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9138 % Double Excitation Contribution (+/-): 0.0044 % / 2.0819 % ||T1||/||T2|| : 6.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.545909 | | 1 1 | 2 2 | 46 | | 0.438451 | | 1 1 | 3 2 | 47 | | 0.592023 | | 1 1 | 6 2 | 50 | | 0.275161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.066412 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036858 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.042985 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.029561 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1727310432 4.7002507823 2 0.2526774401 6.8757029037 3 0.2977598349 8.1024572689 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.883837249947448 @@ 2 2 -7.803890853079612 @@ 2 3 -7.758808458310085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6286 % Double Excitation Contribution : 9.3714 % ||T1||/||T2|| : 3.1098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.742324 | | 2 1 | 2 2 | 26 | | 0.538878 | | 2 1 | 3 2 | 27 | | 0.203713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085454 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.093832 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080274 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092229 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069341 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065360 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069877 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066839 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070325 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063749 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190398 Printed all double excitations greater than 0.061225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4646 % Double Excitation Contribution : 8.5354 % ||T1||/||T2|| : 3.2735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.589924 | | 2 1 | 2 2 | 26 | | 0.705519 | | 2 1 | 4 2 | 28 | | -0.244848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062154 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072067 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079238 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063199 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078540 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.086849 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.074713 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083527 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062903 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065265 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3497 % Double Excitation Contribution : 8.6503 % ||T1||/||T2|| : 3.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.093164 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.111887 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.093932 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127147 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093045 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069795 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073036 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191154 Printed all double excitations greater than 0.058823 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1585447690 4.3142226227 2 0.2478060356 6.7431452453 3 0.2855745897 7.7708798803 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.898023524216426 @@ 2 2 -7.808762257541560 @@ 2 3 -7.770993703501858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.0070 % / 1.6975 % ||T1||/||T2|| : 7.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.694124 | | 2 1 | 2 2 | 26 | | 0.587731 | | 2 1 | 3 2 | 27 | | 0.315176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034712 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039172 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032499 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039735 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030313 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027719 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030246 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027377 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030500 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9134 % Double Excitation Contribution (+/-): 0.0045 % / 2.0821 % ||T1||/||T2|| : 6.8502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.694519 | | 2 1 | 2 2 | 26 | | -0.613519 | | 2 1 | 3 2 | 27 | | -0.208730 | | 2 1 | 4 2 | 28 | | 0.249432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038125 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044170 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.035870 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047030 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037336 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031735 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032145 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035002 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029332 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0228 % Double Excitation Contribution (+/-): 0.0040 % / 1.9732 % ||T1||/||T2|| : 7.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.373837 | | 2 1 | 3 2 | 27 | | 0.885999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047610 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050472 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039515 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046965 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039561 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033146 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029063 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028122 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1727310432 4.7002507823 2 0.2526774401 6.8757029037 3 0.2977598349 8.1024572689 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.883837249947448 @@ 3 2 -7.803890853079612 @@ 3 3 -7.758808458310079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6286 % Double Excitation Contribution : 9.3714 % ||T1||/||T2|| : 3.1098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.742324 | | 3 1 | 2 2 | 26 | | 0.538878 | | 3 1 | 3 2 | 27 | | 0.203713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085454 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.093832 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080274 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092229 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069341 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065360 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069877 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066839 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070325 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063749 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190398 Printed all double excitations greater than 0.061225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4646 % Double Excitation Contribution : 8.5354 % ||T1||/||T2|| : 3.2735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.589924 | | 3 1 | 2 2 | 26 | | 0.705519 | | 3 1 | 4 2 | 28 | | -0.244848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062154 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072067 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079238 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063199 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078540 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.086849 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.074713 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083527 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062903 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065265 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3497 % Double Excitation Contribution : 8.6503 % ||T1||/||T2|| : 3.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.093164 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.111887 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.093932 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127147 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093045 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069795 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073036 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191154 Printed all double excitations greater than 0.058823 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1585447690 4.3142226227 2 0.2478060356 6.7431452453 3 0.2855745897 7.7708798803 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.898023524216423 @@ 3 2 -7.808762257541562 @@ 3 3 -7.770993703501857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.0070 % / 1.6975 % ||T1||/||T2|| : 7.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.694124 | | 3 1 | 2 2 | 26 | | 0.587731 | | 3 1 | 3 2 | 27 | | 0.315176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034712 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039172 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032499 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039735 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030313 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027719 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030246 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027377 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030500 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9134 % Double Excitation Contribution (+/-): 0.0045 % / 2.0821 % ||T1||/||T2|| : 6.8502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.694519 | | 3 1 | 2 2 | 26 | | -0.613519 | | 3 1 | 3 2 | 27 | | -0.208730 | | 3 1 | 4 2 | 28 | | 0.249432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038125 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044170 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.035870 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047030 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037336 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031735 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032145 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035002 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029332 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0228 % Double Excitation Contribution (+/-): 0.0040 % / 1.9732 % ||T1||/||T2|| : 7.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.373837 | | 3 1 | 3 2 | 27 | | 0.885999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047610 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050472 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039515 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046965 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039561 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033146 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029063 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028122 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.2966164673 8.0713446536 2 0.5456231782 14.8471619361 3 0.5706478827 15.5281187850 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.759951825920596 @@ 4 2 -7.510945114970518 @@ 4 3 -7.485920410470391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2844 % Double Excitation Contribution : 8.7156 % ||T1||/||T2|| : 3.2363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.103257 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.115435 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.097628 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116621 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088951 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079174 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070743 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2470 % Double Excitation Contribution : 37.7530 % ||T1||/||T2|| : 1.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.462212 | | 4 1 | 3 2 | 14 | | 0.622004 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.138315 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.163280 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.141753 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.163280 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.182854 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.170629 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.141753 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.170629 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.132655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9069 Printed all single excitations greater than 0.157794 Printed all double excitations greater than 0.122887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5842 % Double Excitation Contribution : 22.4158 % ||T1||/||T2|| : 1.8604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.825593 | | 4 1 | 3 2 | 14 | | -0.300113 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.116677 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.116947 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.114839 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.116948 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.094798 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.106786 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.114839 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.106786 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105967 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.100092 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.107924 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.101095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.176164 Printed all double excitations greater than 0.094691 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.2964272271 8.0661951677 2 0.5570347974 15.1576878908 3 0.5764075194 15.6848464722 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.760141066050407 @@ 4 2 -7.499533495760901 @@ 4 3 -7.480160773767953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8244 % Double Excitation Contribution (+/-): 0.0036 % / 2.1720 % ||T1||/||T2|| : 6.7056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.978124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.052589 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.058973 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049247 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059814 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045590 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041033 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036235 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8365 % Double Excitation Contribution (+/-): 0.0049 % / 2.1586 % ||T1||/||T2|| : 6.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.760504 | | 4 1 | 3 2 | 14 | | -0.611862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041128 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045101 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039038 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043474 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032050 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033598 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035656 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031675 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034261 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8425 % Double Excitation Contribution (+/-): 0.0044 % / 2.1530 % ||T1||/||T2|| : 6.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.617522 | | 4 1 | 3 2 | 14 | | 0.768440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033925 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037650 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032414 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037102 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.039148 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.043611 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.035570 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043452 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033200 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.029447 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029377 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0565682931783318 Iter. 1: Coupled cluster CC3 energy : -8.0566732902642499 Iter. 2: Coupled cluster CC3 energy : -8.0566913183019082 Iter. 3: Coupled cluster CC3 energy : -8.0566990725062144 Iter. 4: Coupled cluster CC3 energy : -8.0567008774628910 Iter. 5: Coupled cluster CC3 energy : -8.0567008355064029 Iter. 6: Coupled cluster CC3 energy : -8.0567007209640185 Iter. 7: Coupled cluster CC3 energy : -8.0567007378887965 Iter. 8: Coupled cluster CC3 energy : -8.0567007542170437 Iter. 9: Coupled cluster CC3 energy : -8.0567007567842701 CC3 energy converged to within 0.10D-07 is -8.056700756784 Final 2-norm of the CC vector function: 2.04660177D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0565682932 Total CC3 energy: -8.0567007568 +--------------------------------------------+ ! 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: 6609 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= 0.241314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1360620921 3.7024378655 2 0.2241307126 6.0989069346 3 0.2412487251 6.5647117481 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.920638664648669 @@ 1 2 -7.832570044155661 @@ 1 3 -7.815452031713136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6950 % Double Excitation Contribution : 9.3050 % ||T1||/||T2|| : 3.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.824241 | | 1 1 | 2 2 | 46 | | -0.278214 | | 1 1 | 3 2 | 47 | | -0.336901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190468 Printed all double excitations greater than 0.061008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2687 % Double Excitation Contribution : 8.7313 % ||T1||/||T2|| : 3.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.846458 | | 1 1 | 3 2 | 47 | | -0.307002 | | 1 1 | 6 2 | 50 | | 0.207416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.094102 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109634 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083548 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.111178 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085920 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066982 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.064006 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4033 % Double Excitation Contribution : 7.5967 % ||T1||/||T2|| : 3.4876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.444163 | | 1 1 | 3 2 | 47 | | 0.801139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097675 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085608 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112951 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.074398 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071515 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.058767 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.068870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055124 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= 0.241249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136062 3.702438 2 0.224131 6.098907 3 0.241249 6.564712 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.815452030540077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6950 % Double Excitation Contribution : 9.3050 % ||T1||/||T2|| : 3.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.824241 | | 1 1 | 2 2 | 46 | | -0.278214 | | 1 1 | 3 2 | 47 | | -0.336901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190468 Printed all double excitations greater than 0.061008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2687 % Double Excitation Contribution : 8.7313 % ||T1||/||T2|| : 3.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.846458 | | 1 1 | 3 2 | 47 | | -0.307002 | | 1 1 | 6 2 | 50 | | 0.207416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.094102 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109634 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083548 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.111178 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085920 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066982 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.064006 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4033 % Double Excitation Contribution : 7.5967 % ||T1||/||T2|| : 3.4876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.444163 | | 1 1 | 3 2 | 47 | | 0.801139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097675 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085608 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112951 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.074398 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071515 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.058767 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.068870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055124 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= 0.224131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136063 3.702466 2 0.224131 6.098916 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.832569719783374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6950 % Double Excitation Contribution : 9.3050 % ||T1||/||T2|| : 3.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.824241 | | 1 1 | 2 2 | 46 | | -0.278212 | | 1 1 | 3 2 | 47 | | -0.336902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190468 Printed all double excitations greater than 0.061008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2687 % Double Excitation Contribution : 8.7313 % ||T1||/||T2|| : 3.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.846459 | | 1 1 | 3 2 | 47 | | -0.307002 | | 1 1 | 6 2 | 50 | | 0.207416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.094102 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109634 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083548 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.111179 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085921 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066982 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.064006 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059098 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136068 3.702608 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.920632419889001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6950 % Double Excitation Contribution : 9.3050 % ||T1||/||T2|| : 3.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.824241 | | 1 1 | 2 2 | 46 | | -0.278212 | | 1 1 | 3 2 | 47 | | -0.336902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190468 Printed all double excitations greater than 0.061008 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.235670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1230353677 3.3479626632 2 0.2112112715 5.7473510588 3 0.2356554312 6.4125104792 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.933665389036806 @@ 1 2 -7.845489485266193 @@ 1 3 -7.821045325598466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.0094 % / 1.3021 % ||T1||/||T2|| : 8.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816256 | | 1 1 | 2 2 | 46 | | -0.219736 | | 1 1 | 3 2 | 47 | | -0.427482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3274 % Double Excitation Contribution (+/-): 0.0028 % / 1.6697 % ||T1||/||T2|| : 7.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.760743 | | 1 1 | 3 2 | 47 | | -0.465684 | | 1 1 | 4 2 | 48 | | -0.219438 | | 1 1 | 7 2 | 51 | | -0.269562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040654 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028647 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042273 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036142 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046381 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037536 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028827 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028470 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8849 % Double Excitation Contribution (+/-): 0.0046 % / 2.1105 % ||T1||/||T2|| : 6.8029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.546138 | | 1 1 | 2 2 | 46 | | 0.437615 | | 1 1 | 3 2 | 47 | | 0.592311 | | 1 1 | 6 2 | 50 | | 0.275093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067098 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.037033 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.043285 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.029549 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029087 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= 0.235655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123035 3.347963 2 0.211211 5.747351 3 0.235655 6.412510 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.821045325935142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.0094 % / 1.3021 % ||T1||/||T2|| : 8.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816256 | | 1 1 | 2 2 | 46 | | -0.219736 | | 1 1 | 3 2 | 47 | | -0.427482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3274 % Double Excitation Contribution (+/-): 0.0028 % / 1.6697 % ||T1||/||T2|| : 7.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.760743 | | 1 1 | 3 2 | 47 | | -0.465684 | | 1 1 | 4 2 | 48 | | -0.219438 | | 1 1 | 7 2 | 51 | | -0.269562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040654 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028647 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042273 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036142 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046381 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037536 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028827 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028470 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8849 % Double Excitation Contribution (+/-): 0.0046 % / 2.1105 % ||T1||/||T2|| : 6.8029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.546138 | | 1 1 | 2 2 | 46 | | 0.437615 | | 1 1 | 3 2 | 47 | | 0.592311 | | 1 1 | 6 2 | 50 | | 0.275093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067098 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.037033 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.043285 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.029549 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029087 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= 0.211211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123035 3.347949 2 0.211211 5.747339 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.845489923327676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.0094 % / 1.3021 % ||T1||/||T2|| : 8.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816256 | | 1 1 | 2 2 | 46 | | -0.219737 | | 1 1 | 3 2 | 47 | | -0.427482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3274 % Double Excitation Contribution (+/-): 0.0028 % / 1.6697 % ||T1||/||T2|| : 7.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.760743 | | 1 1 | 3 2 | 47 | | -0.465685 | | 1 1 | 4 2 | 48 | | -0.219438 | | 1 1 | 7 2 | 51 | | -0.269563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040654 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028647 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042273 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036142 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046381 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037536 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028827 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028470 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025866 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123033 3.347899 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.933667722219963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.0094 % / 1.3021 % ||T1||/||T2|| : 8.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816256 | | 1 1 | 2 2 | 46 | | -0.219737 | | 1 1 | 3 2 | 47 | | -0.427482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.297760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725921763 4.6964720217 2 0.2526072042 6.8737916870 3 0.2977409638 8.1019437610 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.884108580456834 @@ 2 2 -7.804093552610770 @@ 2 3 -7.758959792986211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4860 % Double Excitation Contribution : 9.5140 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.741056 | | 2 1 | 2 2 | 26 | | 0.539152 | | 2 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.590618 | | 2 1 | 2 2 | 26 | | 0.704074 | | 2 1 | 4 2 | 28 | | -0.245060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2542 % Double Excitation Contribution : 8.7458 % ||T1||/||T2|| : 3.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.920978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059147 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= 0.297741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172592 4.696472 2 0.252607 6.873792 3 0.297741 8.101944 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.758959792598120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4860 % Double Excitation Contribution : 9.5140 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.741056 | | 2 1 | 2 2 | 26 | | 0.539152 | | 2 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.590618 | | 2 1 | 2 2 | 26 | | 0.704074 | | 2 1 | 4 2 | 28 | | -0.245060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2542 % Double Excitation Contribution : 8.7458 % ||T1||/||T2|| : 3.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.920978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059147 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= 0.252607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172594 4.696526 2 0.252609 6.873829 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.804092181821509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4861 % Double Excitation Contribution : 9.5139 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.741063 | | 2 1 | 2 2 | 26 | | 0.539144 | | 2 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.590610 | | 2 1 | 2 2 | 26 | | 0.704080 | | 2 1 | 4 2 | 28 | | -0.245061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062787 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072698 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079711 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079480 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087670 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075155 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172598 4.696620 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.884103151957782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4861 % Double Excitation Contribution : 9.5139 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.741063 | | 2 1 | 2 2 | 26 | | 0.539144 | | 2 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.285575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585037398 4.3131061634 2 0.2477851237 6.7425762037 3 0.2855634778 7.7705775111 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.898197016948401 @@ 2 2 -7.808915633042041 @@ 2 3 -7.771137278969945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.693763 | | 2 1 | 2 2 | 26 | | 0.587931 | | 2 1 | 3 2 | 27 | | 0.314941 | | 2 1 | 4 2 | 28 | | -0.198325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8846 % Double Excitation Contribution (+/-): 0.0048 % / 2.1106 % ||T1||/||T2|| : 6.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.694743 | | 2 1 | 2 2 | 26 | | -0.613252 | | 2 1 | 3 2 | 27 | | -0.207986 | | 2 1 | 4 2 | 28 | | 0.249582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9945 % Double Excitation Contribution (+/-): 0.0042 % / 2.0012 % ||T1||/||T2|| : 6.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.372803 | | 2 1 | 3 2 | 27 | | 0.886260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028323 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= 0.285563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158504 4.313106 2 0.247785 6.742576 3 0.285563 7.770578 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.771137279203134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.693763 | | 2 1 | 2 2 | 26 | | 0.587931 | | 2 1 | 3 2 | 27 | | 0.314941 | | 2 1 | 4 2 | 28 | | -0.198325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8846 % Double Excitation Contribution (+/-): 0.0048 % / 2.1106 % ||T1||/||T2|| : 6.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.694743 | | 2 1 | 2 2 | 26 | | -0.613252 | | 2 1 | 3 2 | 27 | | -0.207986 | | 2 1 | 4 2 | 28 | | 0.249582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9945 % Double Excitation Contribution (+/-): 0.0042 % / 2.0012 % ||T1||/||T2|| : 6.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.372803 | | 2 1 | 3 2 | 27 | | 0.886260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028323 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= 0.247785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158503 4.313092 2 0.247784 6.742557 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.808916345617560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.693765 | | 2 1 | 2 2 | 26 | | 0.587930 | | 2 1 | 3 2 | 27 | | 0.314940 | | 2 1 | 4 2 | 28 | | -0.198324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8846 % Double Excitation Contribution (+/-): 0.0048 % / 2.1106 % ||T1||/||T2|| : 6.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.694741 | | 2 1 | 2 2 | 26 | | -0.613254 | | 2 1 | 3 2 | 27 | | -0.207987 | | 2 1 | 4 2 | 28 | | 0.249582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044547 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029089 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158502 4.313059 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.898198733253829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.693765 | | 2 1 | 2 2 | 26 | | 0.587930 | | 2 1 | 3 2 | 27 | | 0.314940 | | 2 1 | 4 2 | 28 | | -0.198324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.297760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725921763 4.6964720217 2 0.2526072042 6.8737916870 3 0.2977409638 8.1019437610 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.884108580456834 @@ 3 2 -7.804093552610772 @@ 3 3 -7.758959792986206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4860 % Double Excitation Contribution : 9.5140 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.741056 | | 3 1 | 2 2 | 26 | | 0.539152 | | 3 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.590618 | | 3 1 | 2 2 | 26 | | 0.704074 | | 3 1 | 4 2 | 28 | | -0.245060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2542 % Double Excitation Contribution : 8.7458 % ||T1||/||T2|| : 3.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.920978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059147 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= 0.297741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172592 4.696472 2 0.252607 6.873792 3 0.297741 8.101944 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.758959792598112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4860 % Double Excitation Contribution : 9.5140 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.741056 | | 3 1 | 2 2 | 26 | | 0.539152 | | 3 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.590618 | | 3 1 | 2 2 | 26 | | 0.704074 | | 3 1 | 4 2 | 28 | | -0.245060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2542 % Double Excitation Contribution : 8.7458 % ||T1||/||T2|| : 3.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.920978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059147 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= 0.252607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172594 4.696526 2 0.252609 6.873829 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.804092181821511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4861 % Double Excitation Contribution : 9.5139 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.741063 | | 3 1 | 2 2 | 26 | | 0.539144 | | 3 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.590610 | | 3 1 | 2 2 | 26 | | 0.704080 | | 3 1 | 4 2 | 28 | | -0.245061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062787 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072698 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079711 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079480 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087670 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075155 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172598 4.696620 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.884103151957783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4861 % Double Excitation Contribution : 9.5139 % ||T1||/||T2|| : 3.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.741063 | | 3 1 | 2 2 | 26 | | 0.539144 | | 3 1 | 3 2 | 27 | | 0.203605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061689 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.285575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585037398 4.3131061634 2 0.2477851237 6.7425762037 3 0.2855634778 7.7705775111 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.898197016948402 @@ 3 2 -7.808915633042043 @@ 3 3 -7.771137278969943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.693763 | | 3 1 | 2 2 | 26 | | 0.587931 | | 3 1 | 3 2 | 27 | | 0.314941 | | 3 1 | 4 2 | 28 | | -0.198325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8846 % Double Excitation Contribution (+/-): 0.0048 % / 2.1106 % ||T1||/||T2|| : 6.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.694743 | | 3 1 | 2 2 | 26 | | -0.613252 | | 3 1 | 3 2 | 27 | | -0.207986 | | 3 1 | 4 2 | 28 | | 0.249582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9945 % Double Excitation Contribution (+/-): 0.0042 % / 2.0012 % ||T1||/||T2|| : 6.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.372803 | | 3 1 | 3 2 | 27 | | 0.886260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028323 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= 0.285563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158504 4.313106 2 0.247785 6.742576 3 0.285563 7.770578 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.771137279203129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.693763 | | 3 1 | 2 2 | 26 | | 0.587931 | | 3 1 | 3 2 | 27 | | 0.314941 | | 3 1 | 4 2 | 28 | | -0.198325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8846 % Double Excitation Contribution (+/-): 0.0048 % / 2.1106 % ||T1||/||T2|| : 6.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.694743 | | 3 1 | 2 2 | 26 | | -0.613252 | | 3 1 | 3 2 | 27 | | -0.207986 | | 3 1 | 4 2 | 28 | | 0.249582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9945 % Double Excitation Contribution (+/-): 0.0042 % / 2.0012 % ||T1||/||T2|| : 6.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.372803 | | 3 1 | 3 2 | 27 | | 0.886260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028323 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= 0.247785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158503 4.313092 2 0.247784 6.742557 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.808916345617562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.693765 | | 3 1 | 2 2 | 26 | | 0.587930 | | 3 1 | 3 2 | 27 | | 0.314940 | | 3 1 | 4 2 | 28 | | -0.198324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8846 % Double Excitation Contribution (+/-): 0.0048 % / 2.1106 % ||T1||/||T2|| : 6.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.694741 | | 3 1 | 2 2 | 26 | | -0.613254 | | 3 1 | 3 2 | 27 | | -0.207987 | | 3 1 | 4 2 | 28 | | 0.249582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044547 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029089 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158502 4.313059 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.898198733253829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.0073 % / 1.7255 % ||T1||/||T2|| : 7.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.693765 | | 3 1 | 2 2 | 26 | | 0.587930 | | 3 1 | 3 2 | 27 | | 0.314940 | | 3 1 | 4 2 | 28 | | -0.198324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026327 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.570648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2965898930 8.0706215320 2 0.5440277650 14.8037485330 3 0.5699437714 15.5089589418 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.760110863755256 @@ 4 2 -7.512672991833087 @@ 4 3 -7.486756985378446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1766 % Double Excitation Contribution : 8.8234 % ||T1||/||T2|| : 3.2146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104370 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116455 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098111 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117253 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089031 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079843 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070984 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190973 Printed all double excitations greater than 0.059409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6026 % Double Excitation Contribution : 42.3974 % ||T1||/||T2|| : 1.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.433836 | | 4 1 | 3 2 | 14 | | 0.605771 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.152234 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.178480 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.152807 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.178480 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197249 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.181745 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.152807 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.181745 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.138444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9016 Printed all single excitations greater than 0.151793 Printed all double excitations greater than 0.130227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0820 % Double Excitation Contribution : 23.9180 % ||T1||/||T2|| : 1.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.835713 | | 4 1 | 3 2 | 14 | | -0.240346 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.126396 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.126095 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.120144 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.126095 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100663 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.109559 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.120144 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.109559 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104004 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.103208 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110829 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.103128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.174450 Printed all double excitations greater than 0.097812 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= 0.569944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296590 8.070622 2 0.544028 14.803756 3 0.569944 15.508962 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.486756862476277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1766 % Double Excitation Contribution : 8.8234 % ||T1||/||T2|| : 3.2146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104370 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116455 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098111 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117253 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089031 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079843 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070984 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190973 Printed all double excitations greater than 0.059409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6029 % Double Excitation Contribution : 42.3971 % ||T1||/||T2|| : 1.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.433841 | | 4 1 | 3 2 | 14 | | 0.605769 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.152233 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.178479 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.152806 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.178479 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197248 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.181744 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.152806 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.181744 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.138443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9016 Printed all single excitations greater than 0.151793 Printed all double excitations greater than 0.130226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0817 % Double Excitation Contribution : 23.9183 % ||T1||/||T2|| : 1.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.835710 | | 4 1 | 3 2 | 14 | | -0.240349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.126397 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.126096 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.120145 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.126096 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100664 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.109560 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.120145 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.109560 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104005 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.103208 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110829 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.103128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.174450 Printed all double excitations greater than 0.097813 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= 0.544028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296591 8.070639 2 0.544038 14.804019 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.512663045908607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1766 % Double Excitation Contribution : 8.8234 % ||T1||/||T2|| : 3.2146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104370 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116455 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098111 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117253 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089032 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079843 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070984 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190973 Printed all double excitations greater than 0.059409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6029 % Double Excitation Contribution : 42.3971 % ||T1||/||T2|| : 1.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.433841 | | 4 1 | 3 2 | 14 | | 0.605770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.152233 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.178479 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.152806 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.178479 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197248 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.181744 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.152806 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.181744 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.138443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9016 Printed all single excitations greater than 0.151793 Printed all double excitations greater than 0.130226 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296597 8.070803 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.760104176973858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1819 % Double Excitation Contribution : 8.8181 % ||T1||/||T2|| : 3.2156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104307 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116399 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098084 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117219 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089024 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079818 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070977 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190978 Printed all double excitations greater than 0.059391 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.576408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2964264622 8.0661743534 2 0.5570004116 15.1567522039 3 0.5763756986 15.6839805840 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.760274294568042 @@ 4 2 -7.499700345231613 @@ 4 3 -7.480325058180323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0038 % / 2.2016 % ||T1||/||T2|| : 6.6590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8007 % Double Excitation Contribution (+/-): 0.0051 % / 2.1941 % ||T1||/||T2|| : 6.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.761731 | | 4 1 | 3 2 | 14 | | -0.610036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041722 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045662 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039385 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043849 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032179 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033988 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035863 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031997 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034523 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8071 % Double Excitation Contribution (+/-): 0.0047 % / 2.1883 % ||T1||/||T2|| : 6.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.615417 | | 4 1 | 3 2 | 14 | | 0.769895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034248 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037927 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032552 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037233 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.039608 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.044066 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.035817 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043785 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033295 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.029720 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029617 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= 0.576376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296426 8.066174 2 0.557000 15.156752 3 0.576376 15.683981 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.480325058868612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0038 % / 2.2016 % ||T1||/||T2|| : 6.6590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8007 % Double Excitation Contribution (+/-): 0.0051 % / 2.1941 % ||T1||/||T2|| : 6.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.761731 | | 4 1 | 3 2 | 14 | | -0.610036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041722 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045662 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039385 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043849 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032179 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033988 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035863 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031997 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034523 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8071 % Double Excitation Contribution (+/-): 0.0047 % / 2.1883 % ||T1||/||T2|| : 6.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.615417 | | 4 1 | 3 2 | 14 | | 0.769895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034248 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037927 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032552 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037233 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.039608 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.044066 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.035817 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043785 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033295 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.029720 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029617 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= 0.557000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296426 8.066161 2 0.557000 15.156741 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.499700754021382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0038 % / 2.2016 % ||T1||/||T2|| : 6.6590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8007 % Double Excitation Contribution (+/-): 0.0051 % / 2.1941 % ||T1||/||T2|| : 6.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.761731 | | 4 1 | 3 2 | 14 | | -0.610036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041722 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045662 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039385 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043849 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032179 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033988 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035863 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031997 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034523 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029660 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296420 8.065988 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.760281148363179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0038 % / 2.2016 % ||T1||/||T2|| : 6.6590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9865789547 Total MP2 energy: -8.0447156712 Total CC2 energy: -8.0448342103 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1451580 | 3.94995 | 31858.496 | 95.81 | | ^1A1 | 2 | 0.2308878 | 6.28278 | 50674.018 | 95.62 | | ^1A1 | 3 | 0.2470991 | 6.72391 | 54231.976 | 96.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1268762 | 3.45248 | 27846.107 | 99.47 | | ^3A1 | 2 | 0.2153573 | 5.86017 | 47265.455 | 99.27 | | ^3A1 | 3 | 0.2404111 | 6.54192 | 52764.142 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1812206 | 4.93126 | 39773.314 | 95.32 | | ^1B1 | 2 | 0.2589371 | 7.04604 | 56830.127 | 95.48 | | ^1B1 | 3 | 0.3058345 | 8.32218 | 67122.907 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1646536 | 4.48045 | 36137.297 | 99.41 | | ^3B1 | 2 | 0.2531225 | 6.88781 | 55553.971 | 98.95 | | ^3B1 | 3 | 0.2921914 | 7.95093 | 64128.599 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1812206 | 4.93126 | 39773.314 | 95.32 | | ^1B2 | 2 | 0.2589371 | 7.04604 | 56830.127 | 95.48 | | ^1B2 | 3 | 0.3058345 | 8.32218 | 67122.907 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1646536 | 4.48045 | 36137.297 | 99.41 | | ^3B2 | 2 | 0.2531225 | 6.88781 | 55553.971 | 98.95 | | ^3B2 | 3 | 0.2921914 | 7.95093 | 64128.599 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3036003 | 8.26138 | 66632.561 | 95.49 | | ^1A2 | 2 | 0.5651183 | 15.37765 | 124029.138 | 94.87 | | ^1A2 | 3 | 0.5863413 | 15.95516 | 128687.047 | 95.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3045554 | 8.28737 | 66842.173 | 99.10 | | ^3A2 | 2 | 0.5657085 | 15.39371 | 124158.653 | 99.18 | | ^3A2 | 3 | 0.5849344 | 15.91688 | 128378.267 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8996762191 2 ^1A1 -7.8139463916 3 ^1A1 -7.7977351433 1 ^3A1 -7.9179580112 2 ^3A1 -7.8294769516 3 ^3A1 -7.8044230870 1 ^1B1 -7.8636136558 2 ^1B1 -7.7858970958 3 ^1B1 -7.7389997404 1 ^3B1 -7.8801805683 2 ^3B1 -7.7917116916 3 ^3B1 -7.7526428095 1 ^1B2 -7.8636136558 2 ^1B2 -7.7858970958 3 ^1B2 -7.7389997404 1 ^3B2 -7.8801805683 2 ^3B2 -7.7917116916 3 ^3B2 -7.7526428095 1 ^1A2 -7.7412339194 2 ^1A2 -7.4797158693 3 ^1A2 -7.4584928753 1 ^3A2 -7.7402788577 2 ^3A2 -7.4791257553 3 ^3A2 -7.4598997823 Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0448342103 Total CCSD energy: -8.0565682932 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1363446 | 3.71012 | 29924.170 | 90.89 | | ^1A1 | 2 | 0.2241518 | 6.09948 | 49195.641 | 91.36 | | ^1A1 | 3 | 0.2413138 | 6.56648 | 52962.259 | 92.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1230573 | 3.34856 | 27007.956 | 98.71 | | ^3A1 | 2 | 0.2111908 | 5.74679 | 46351.027 | 98.35 | | ^3A1 | 3 | 0.2356704 | 6.41292 | 51723.683 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1727310 | 4.70025 | 37910.082 | 90.63 | | ^1B1 | 2 | 0.2526774 | 6.87570 | 55456.288 | 91.46 | | ^1B1 | 3 | 0.2977598 | 8.10246 | 65350.729 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1585448 | 4.31422 | 34796.554 | 98.30 | | ^3B1 | 2 | 0.2478060 | 6.74315 | 54387.138 | 97.91 | | ^3B1 | 3 | 0.2855746 | 7.77088 | 62676.377 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1727310 | 4.70025 | 37910.082 | 90.63 | | ^1B2 | 2 | 0.2526774 | 6.87570 | 55456.288 | 91.46 | | ^1B2 | 3 | 0.2977598 | 8.10246 | 65350.729 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1585448 | 4.31422 | 34796.554 | 98.30 | | ^3B2 | 2 | 0.2478060 | 6.74315 | 54387.138 | 97.91 | | ^3B2 | 3 | 0.2855746 | 7.77088 | 62676.377 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2966165 | 8.07134 | 65099.789 | 91.28 | | ^1A2 | 2 | 0.5456232 | 14.84716 | 119750.445 | 62.25 | | ^1A2 | 3 | 0.5706479 | 15.52812 | 125242.733 | 77.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2964272 | 8.06620 | 65058.256 | 97.82 | | ^3A2 | 2 | 0.5570348 | 15.15769 | 122255.006 | 97.84 | | ^3A2 | 3 | 0.5764075 | 15.68485 | 126506.827 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9202237420 2 ^1A1 -7.8324164599 3 ^1A1 -7.8152544815 1 ^3A1 -7.9335109907 2 ^3A1 -7.8453774747 3 ^3A1 -7.8208978506 1 ^1B1 -7.8838372499 2 ^1B1 -7.8038908531 3 ^1B1 -7.7588084583 1 ^3B1 -7.8980235242 2 ^3B1 -7.8087622575 3 ^3B1 -7.7709937035 1 ^1B2 -7.8838372499 2 ^1B2 -7.8038908531 3 ^1B2 -7.7588084583 1 ^3B2 -7.8980235242 2 ^3B2 -7.8087622575 3 ^3B2 -7.7709937035 1 ^1A2 -7.7599518259 2 ^1A2 -7.5109451150 3 ^1A2 -7.4859204105 1 ^3A2 -7.7601410661 2 ^3A2 -7.4995334958 3 ^3A2 -7.4801607738 Total SCF energy: -7.9865789547 Total RSTAR energy: -8.0565682932 Total CC3 energy: -8.0567007568 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1360683 | 3.70261 | 29863.548 | 90.69 | | ^1A1 | 2 | 0.2241310 | 6.09892 | 49191.076 | 91.27 | | ^1A1 | 3 | 0.2412487 | 6.56471 | 52947.975 | 92.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1230330 | 3.34790 | 27002.630 | 98.69 | | ^3A1 | 2 | 0.2112108 | 5.74734 | 46355.419 | 98.33 | | ^3A1 | 3 | 0.2356554 | 6.41251 | 51720.388 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1725976 | 4.69662 | 37880.795 | 90.49 | | ^1B1 | 2 | 0.2526086 | 6.87383 | 55441.173 | 91.35 | | ^1B1 | 3 | 0.2977410 | 8.10194 | 65346.588 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1585020 | 4.31306 | 34787.173 | 98.27 | | ^3B1 | 2 | 0.2477844 | 6.74256 | 54382.392 | 97.88 | | ^3B1 | 3 | 0.2855635 | 7.77058 | 62673.938 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1725976 | 4.69662 | 37880.795 | 90.49 | | ^1B2 | 2 | 0.2526086 | 6.87383 | 55441.173 | 91.35 | | ^1B2 | 3 | 0.2977410 | 8.10194 | 65346.588 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1585020 | 4.31306 | 34787.173 | 98.27 | | ^3B2 | 2 | 0.2477844 | 6.74256 | 54382.392 | 97.88 | | ^3B2 | 3 | 0.2855635 | 7.77058 | 62673.938 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2965966 | 8.07080 | 65095.424 | 91.18 | | ^1A2 | 2 | 0.5440377 | 14.80402 | 119402.475 | 57.60 | | ^1A2 | 3 | 0.5699439 | 15.50896 | 125088.225 | 76.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2964196 | 8.06599 | 65056.584 | 97.79 | | ^3A2 | 2 | 0.5570000 | 15.15674 | 122247.369 | 97.80 | | ^3A2 | 3 | 0.5763757 | 15.68398 | 126499.843 | 97.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9206324199 2 ^1A1 -7.8325697198 3 ^1A1 -7.8154520305 1 ^3A1 -7.9336677222 2 ^3A1 -7.8454899233 3 ^3A1 -7.8210453259 1 ^1B1 -7.8841031520 2 ^1B1 -7.8040921818 3 ^1B1 -7.7589597926 1 ^3B1 -7.8981987333 2 ^3B1 -7.8089163456 3 ^3B1 -7.7711372792 1 ^1B2 -7.8841031520 2 ^1B2 -7.8040921818 3 ^1B2 -7.7589597926 1 ^3B2 -7.8981987333 2 ^3B2 -7.8089163456 3 ^3B2 -7.7711372792 1 ^1A2 -7.7601041770 2 ^1A2 -7.5126630459 3 ^1A2 -7.4867568625 1 ^3A2 -7.7602811484 2 ^3A2 -7.4997007540 3 ^3A2 -7.4803250589 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2855.460 724.822 Date and time (Linux) : Sat Jan 18 07:50:30 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 47 minutes 39 seconds Total wall time used in DALTON: 12 minutes 6 seconds Date and time (Linux) : Sat Jan 18 07:50:30 2020 Host name : nazare095.cluster