************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:26:08 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 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 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVTZ" 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-pVTZ" 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 -0.41449314 Isotope 1 1 : 0.00000000 0.00000000 2.88550686 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.4144931411 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.687345 0.000000 1.000000 0.000000 IC 2.687345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 188058.84 MHz ( 6.272968 cm-1) @ Nuclear repulsion energy : 0.909090909091 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 1.64202744 4.17361717 13.92168836 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.07 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 -2.481103 -0.577372 -0.171678 -0.073847 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) : Wed Oct 9 17:26:09 2019 Host name : nazare072.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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 -Implicit frozen core calculation -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 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.92932558126 7.42D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.965293 @ MULPOP Li 0.66; H -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98058247778 1.60D-01 -5.13D-02 2 0 0 0 Virial theorem: -V/T = 1.999289 @ MULPOP Li 0.47; H -0.47; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98460884438 2.44D-02 -4.03D-03 2 0 0 0 Virial theorem: -V/T = 2.005731 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98475782999 4.00D-03 -1.49D-04 2 0 0 0 Virial theorem: -V/T = 2.006265 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98476542816 9.70D-04 -7.60D-06 2 0 0 0 Virial theorem: -V/T = 2.006190 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98476604787 2.45D-04 -6.20D-07 2 0 0 0 Virial theorem: -V/T = 2.006173 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98476608457 3.08D-05 -3.67D-08 2 0 0 0 Virial theorem: -V/T = 2.006167 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98476608503 1.87D-06 -4.62D-10 2 0 0 0 Virial theorem: -V/T = 2.006167 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98476608503 2.99D-07 -1.05D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.984766085035 2.99D-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 -2.45922714 -0.29302602 -0.00392004 0.07347517 0.10182036 0.18312040 0.22605342 0.30935838 0.37639583 0.40904815 0.55561035 0.71620147 0.77338968 0.81016033 0.91422911 1.03438683 1.36517136 1.56982669 2.46601634 3.66873324 3.79262413 4.60803532 2 B1 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863 0.74885511 0.75188542 0.93641682 1.27836761 3.75381527 4.31879256 3 B2 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863 0.74885511 0.75188542 0.93641682 1.27836761 3.75381527 4.31879256 4 A2 0.22605342 0.71620147 0.77338968 3.66873324 E(LUMO) : -0.00392004 au (symmetry 1) - E(HOMO) : -0.29302602 au (symmetry 1) ------------------------------------------ gap : 0.28910598 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.192 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.984766085035 @ Nuclear repulsion: 0.909090909091 @ Electronic energy: -8.893856994126 @ Final gradient norm: 0.000000298728 Date and time (Linux) : Wed Oct 9 17:26:09 2019 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9983 -0.0060 0.0240 0.0006 -0.0746 -0.0400 0.0000 2 Li :s -0.0057 0.5970 -0.2656 0.2384 -1.0280 -0.6077 0.0000 3 Li :s -0.0014 -0.0724 0.3818 -0.0362 -1.2472 -0.6052 -0.0000 4 Li :s 0.0043 -0.1899 -0.9477 0.1877 3.1202 0.9131 -0.0000 5 Li :pz -0.0754 0.5483 0.3717 -0.1055 0.3435 0.1905 0.0000 6 Li :pz 0.0358 -0.1996 -0.0570 -1.0708 0.3539 -1.3674 0.0000 7 Li :pz 0.0297 -0.1885 0.3347 1.4578 -0.2308 0.4568 -0.0000 8 Li :dxx 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 0.1172 9 Li :dyy 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 -0.1172 10 Li :dzz -0.0035 0.0110 -0.0162 0.0302 0.0947 -0.0339 -0.0000 11 Li :dxx -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 -0.5793 12 Li :dyy -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 0.5793 13 Li :dzz -0.0004 -0.0009 0.0208 -0.0638 -0.3460 0.3100 0.0000 14 Li :fxxz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 0.0238 15 Li :fyyz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 -0.0238 16 Li :fzzz 0.0007 0.0008 0.0016 0.0389 0.0005 0.0455 -0.0000 17 H :s -0.0032 0.6936 0.1198 -0.2210 -0.1162 0.3335 0.0000 18 H :s 0.0140 -0.0642 -0.0055 0.0582 0.1196 -0.2864 0.0000 19 H :s 0.0045 0.0647 0.0341 -0.0373 -0.2170 0.4722 -0.0000 21 H :pz -0.0060 -0.0097 -0.0004 0.0315 0.0353 -0.0162 0.0000 24 H :dzz -0.0001 0.0010 0.0001 -0.0038 -0.0073 0.0153 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0155 0.1162 -0.1351 0.0418 0.0000 2 Li :s 0.2792 0.0863 0.3992 -0.2851 0.0000 3 Li :s 1.4605 1.7442 0.2572 0.9119 -0.0000 4 Li :s 0.2902 -1.0527 1.6705 0.1220 -0.0000 5 Li :pz -1.6314 2.8681 1.6729 -0.6943 0.0000 6 Li :pz 4.7442 -0.5718 -1.0069 1.6934 0.0000 7 Li :pz -0.1759 -0.8797 -0.3249 0.1900 -0.0000 8 Li :dxx 0.0881 -0.0962 0.2152 -0.2807 0.6249 9 Li :dyy 0.0881 -0.0962 0.2152 -0.2807 -0.6249 10 Li :dzz -0.0944 -0.2969 0.2720 0.3877 -0.0000 11 Li :dxx -0.4172 0.1399 -0.6763 0.2310 -0.4042 12 Li :dyy -0.4172 0.1399 -0.6763 0.2310 0.4042 13 Li :dzz 1.1575 1.4200 -0.3124 0.1619 0.0000 14 Li :fxxz -0.1112 0.1298 0.0820 -0.0437 -0.2604 15 Li :fyyz -0.1112 0.1298 0.0820 -0.0437 0.2604 16 Li :fzzz -0.0962 0.1370 0.1164 0.0012 -0.0000 17 H :s -0.3622 -0.3383 -0.1327 -0.0360 -0.0000 18 H :s 0.4633 0.5086 0.4526 1.4855 0.0000 19 H :s -3.6922 -3.5373 -1.7490 -2.8621 -0.0000 20 H :pz -0.0033 -0.0117 -0.0242 -0.0258 -0.0000 21 H :pz 0.0066 0.0081 0.1121 0.2145 0.0000 22 H :dxx -0.0149 -0.0244 -0.0240 -0.0599 0.0018 23 H :dyy -0.0149 -0.0244 -0.0240 -0.0599 -0.0018 24 H :dzz -0.0149 -0.0142 -0.0237 -0.0703 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3698 0.3645 0.3522 -3.6721 -0.2778 0.0000 0.1450 2 Li :px -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615 3 Li :px 0.9545 -1.3088 -0.2053 0.6356 0.0684 -0.0000 -0.0325 4 Li :dxz 0.0184 0.0052 -0.2239 0.1177 -1.1301 -0.0000 0.8216 5 Li :dxz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363 6 Li :fxxx 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107 7 Li :fxyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107 8 Li :fxzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 -0.0000 0.4606 9 H :px -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044 10 H :px 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501 11 H :dxz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278 Orbital 8 9 10 1 Li :px -5.8759 -0.0707 -0.3380 2 Li :px 1.5875 0.0875 0.2807 3 Li :px 2.6798 0.0158 0.0994 4 Li :dxz -0.0080 -0.6117 -0.2773 5 Li :dxz 0.0119 -0.1062 0.1430 6 Li :fxxx 0.4340 0.0542 0.0117 7 Li :fxyy 0.4340 0.0542 0.0117 8 Li :fxzz 0.4281 -0.5656 -0.1126 9 H :px 0.0005 -0.1232 0.3484 10 H :px 0.0083 1.5034 -0.0190 11 H :dxz 0.0078 0.0002 -0.9842 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3698 0.3645 0.3522 -3.6721 -0.2778 -0.0000 0.1450 2 Li :py -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615 3 Li :py 0.9545 -1.3088 -0.2053 0.6356 0.0684 0.0000 -0.0325 4 Li :dyz 0.0184 0.0052 -0.2239 0.1177 -1.1301 0.0000 0.8216 5 Li :dyz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363 6 Li :fxxy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107 7 Li :fyyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107 8 Li :fyzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 0.0000 0.4606 9 H :py -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044 10 H :py 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501 11 H :dyz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278 Orbital 8 9 10 1 Li :py -5.8759 -0.0707 -0.3380 2 Li :py 1.5875 0.0875 0.2807 3 Li :py 2.6798 0.0158 0.0994 4 Li :dyz -0.0080 -0.6117 -0.2773 5 Li :dyz 0.0119 -0.1062 0.1430 6 Li :fxxy 0.4340 0.0542 0.0117 7 Li :fyyy 0.4340 0.0542 0.0117 8 Li :fyzz 0.4281 -0.5656 -0.1126 9 H :py 0.0005 -0.1232 0.3484 10 H :py 0.0083 1.5034 -0.0190 11 H :dyz 0.0078 0.0002 -0.9842 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2344 -1.2497 -0.7500 -0.0546 2 Li :dxy 1.1586 0.8084 0.4287 -0.0034 3 Li :fxyz -0.0477 0.5209 -0.8527 -0.1307 4 H :dxy 0.0003 -0.0035 0.0014 1.0104 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:26:09 2019 Host name : nazare072.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4592 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0121803698507126 Iter. 1: Coupled cluster CC2 energy : -8.0121762914430334 Iter. 2: Coupled cluster CC2 energy : -8.0123035703724970 Iter. 3: Coupled cluster CC2 energy : -8.0123124188051023 Iter. 4: Coupled cluster CC2 energy : -8.0123101964085635 Iter. 5: Coupled cluster CC2 energy : -8.0123110706534639 Iter. 6: Coupled cluster CC2 energy : -8.0123111838682917 Iter. 7: Coupled cluster CC2 energy : -8.0123111549188231 Iter. 8: Coupled cluster CC2 energy : -8.0123111550760395 CC2 energy converged to within 0.10D-07 is -8.012311155076 Final 2-norm of the CC vector function: 2.08419863D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9847660850 Total MP2 energy: -8.0121803699 Total CC2 energy: -8.0123111551 +--------------------------------------------+ ! 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: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343508042 3.6558713512 2 0.2344238788 6.3789982349 3 0.2496460580 6.7932148002 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877960350907378 @@ 1 2 -7.777887276243776 @@ 1 3 -7.762665097094976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5383 % Double Excitation Contribution : 4.4617 % ||T1||/||T2|| : 4.6274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.919294 | | 1 1 | 2 1 | 2 | | -0.207885 | | 1 1 | 3 1 | 3 | | 0.236565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100459 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.117818 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079706 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3722 % Double Excitation Contribution : 3.6278 % ||T1||/||T2|| : 5.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.830378 | | 1 1 | 3 1 | 3 | | 0.513972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057337 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.087694 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.085252 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050020 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.038989 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059969 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.041159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5897 % Double Excitation Contribution : 4.4103 % ||T1||/||T2|| : 4.6555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.321232 | | 1 1 | 2 1 | 2 | | -0.457865 | | 1 1 | 3 1 | 3 | | 0.785984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105779 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.054023 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077016 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.049170 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068524 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.070783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042002 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139080087 3.0995945888 2 0.2080160849 5.6604056068 3 0.2442168900 6.6454796253 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898403146394484 @@ 1 2 -7.804295070224229 @@ 1 3 -7.768094265042459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4803 % Double Excitation Contribution (+/-): 0.0000 % / 0.5197 % ||T1||/||T2|| : 13.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868108 | | 1 1 | 2 1 | 2 | | -0.363208 | | 1 1 | 4 1 | 4 | | 0.250884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029860 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.015829 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031923 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017329 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2921 % Double Excitation Contribution (+/-): 0.0000 % / 0.7079 % ||T1||/||T2|| : 11.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.296327 | | 1 1 | 2 1 | 2 | | 0.743366 | | 1 1 | 3 1 | 3 | | 0.513018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049810 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024062 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022741 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029875 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.020207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.0000 % / 0.9441 % ||T1||/||T2|| : 10.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.374754 | | 1 1 | 2 1 | 2 | | -0.238560 | | 1 1 | 3 1 | 3 | | 0.717121 | | 1 1 | 4 1 | 4 | | 0.470614 | | 1 1 | 8 1 | 8 | | -0.202665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043827 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025265 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035156 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.019722 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039596 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032411 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1703710271 4.6360314767 2 0.2550366915 6.9399014006 3 0.3344132975 9.0998487244 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.841940127973039 @@ 2 2 -7.757274463556172 @@ 2 3 -7.677897857530918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9448 % Double Excitation Contribution : 5.0552 % ||T1||/||T2|| : 4.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.847540 | | 2 1 | 2 1 | 2 | | 0.454952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096478 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097795 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081813 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075666 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.055505 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.046404 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2927 % Double Excitation Contribution : 4.7073 % ||T1||/||T2|| : 4.4993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.475356 | | 2 1 | 2 1 | 2 | | 0.830673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050553 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064202 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087061 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.089748 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080769 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9363 % Double Excitation Contribution : 4.0637 % ||T1||/||T2|| : 4.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.965812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040439 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.041276 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.072212 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086578 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.074342 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.057696 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.080840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040317 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1561616614 4.2493749663 2 0.2495049900 6.7893761452 3 0.3095126081 8.4222664968 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856149493709584 @@ 2 2 -7.762806165074859 @@ 2 3 -7.702798546976235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3482 % Double Excitation Contribution (+/-): 0.0000 % / 0.6518 % ||T1||/||T2|| : 12.3457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.795402 | | 2 1 | 2 1 | 2 | | 0.518173 | | 2 1 | 3 1 | 3 | | 0.275176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031442 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036480 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027671 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.017489 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032510 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016375 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9641 % Double Excitation Contribution (+/-): 0.0000 % / 1.0359 % ||T1||/||T2|| : 9.7744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.584261 | | 2 1 | 2 1 | 2 | | 0.751126 | | 2 1 | 3 1 | 3 | | 0.221587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033832 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039344 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026965 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028566 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.033894 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037053 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026746 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.029837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2165 % Double Excitation Contribution (+/-): 0.0000 % / 0.7835 % ||T1||/||T2|| : 11.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.334606 | | 2 1 | 3 1 | 3 | | 0.920443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018384 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022221 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020192 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018404 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038086 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038021 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029477 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017703 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1703710271 4.6360314767 2 0.2550366915 6.9399014006 3 0.3344132975 9.0998487244 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.841940127973041 @@ 3 2 -7.757274463556172 @@ 3 3 -7.677897857530918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9448 % Double Excitation Contribution : 5.0552 % ||T1||/||T2|| : 4.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.847540 | | 3 1 | 2 1 | 2 | | 0.454952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096478 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097795 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081813 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075666 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.055505 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.046404 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2927 % Double Excitation Contribution : 4.7073 % ||T1||/||T2|| : 4.4993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.475356 | | 3 1 | 2 1 | 2 | | 0.830673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050553 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064202 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087061 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.089748 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080769 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9363 % Double Excitation Contribution : 4.0637 % ||T1||/||T2|| : 4.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.965812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040439 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.041276 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.072212 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086578 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.074342 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.057696 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.080840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040317 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1561616614 4.2493749663 2 0.2495049900 6.7893761452 3 0.3095126081 8.4222664968 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856149493709584 @@ 3 2 -7.762806165074861 @@ 3 3 -7.702798546976235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3482 % Double Excitation Contribution (+/-): 0.0000 % / 0.6518 % ||T1||/||T2|| : 12.3457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.795402 | | 3 1 | 2 1 | 2 | | 0.518173 | | 3 1 | 3 1 | 3 | | 0.275176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031442 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036480 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027671 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.017489 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032510 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016375 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9641 % Double Excitation Contribution (+/-): 0.0000 % / 1.0359 % ||T1||/||T2|| : 9.7744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.584261 | | 3 1 | 2 1 | 2 | | 0.751126 | | 3 1 | 3 1 | 3 | | 0.221587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033832 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039344 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026965 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028566 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.033894 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037053 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026746 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.029837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2165 % Double Excitation Contribution (+/-): 0.0000 % / 0.7835 % ||T1||/||T2|| : 11.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.334606 | | 3 1 | 3 1 | 3 | | 0.920443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018384 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022221 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020192 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018404 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038086 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038021 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029477 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017703 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3290835374 8.9548185727 2 0.6526721486 17.7601125994 3 0.7377495041 20.0751852057 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.683227617701184 @@ 4 2 -7.359639006449374 @@ 4 3 -7.274561651016398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1187 % Double Excitation Contribution : 4.8813 % ||T1||/||T2|| : 4.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972557 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.099195 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.101635 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.094405 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.082775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0882 % Double Excitation Contribution : 99.9118 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.029527 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005941 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1222 % Double Excitation Contribution : 96.8778 % ||T1||/||T2|| : 0.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.048553 | | 4 1 | 2 1 | 2 | | 0.130902 | | 4 1 | 3 1 | 3 | | 0.108298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.694688 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.694679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.035339 Printed all double excitations greater than 0.196853 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3301046524 8.9826045259 2 0.6523627236 17.7516927149 3 0.7381138704 20.0851001182 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.682206502679710 @@ 4 2 -7.359948431522974 @@ 4 3 -7.274197284673381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1439 % Double Excitation Contribution (+/-): 0.0000 % / 0.8561 % ||T1||/||T2|| : 10.7615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.992308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.042346 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.046180 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.038431 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.022464 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.041788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8377 % Double Excitation Contribution (+/-): 0.0000 % / 98.1623 % ||T1||/||T2|| : 0.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.112520 | | 4 1 | 3 1 | 3 | | -0.075544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.700488 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.700567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.027112 Printed all double excitations greater than 0.198154 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0123111550760395 Iter. 1: Coupled cluster CCSD energy : -8.0177774667791475 Iter. 2: Coupled cluster CCSD energy : -8.0206032875784885 Iter. 3: Coupled cluster CCSD energy : -8.0207137861224567 Iter. 4: Coupled cluster CCSD energy : -8.0207821237402079 Iter. 5: Coupled cluster CCSD energy : -8.0207864662920283 Iter. 6: Coupled cluster CCSD energy : -8.0207861152205950 Iter. 7: Coupled cluster CCSD energy : -8.0207873453052763 Iter. 8: Coupled cluster CCSD energy : -8.0207882986673464 Iter. 9: Coupled cluster CCSD energy : -8.0207881656880762 Iter. 10: Coupled cluster CCSD energy : -8.0207881164493813 Iter. 11: Coupled cluster CCSD energy : -8.0207881101908125 CCSD energy converged to within 0.10D-07 is -8.020788110191 Final 2-norm of the CC vector function: 7.93885761D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0123111551 Total CCSD energy: -8.0207881102 +--------------------------------------------+ ! 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: 417 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 0.1252662981 3.4086693649 2 0.2262963126 6.1578359067 3 0.2434285086 6.6240266743 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895521812136724 @@ 1 2 -7.794491797618708 @@ 1 3 -7.777359601622616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8242 % Double Excitation Contribution : 10.1758 % ||T1||/||T2|| : 2.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.886408 | | 1 1 | 2 1 | 2 | | -0.214834 | | 1 1 | 3 1 | 3 | | 0.232215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2851 % Double Excitation Contribution : 8.7149 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.796057 | | 1 1 | 3 1 | 3 | | 0.516468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1524 % Double Excitation Contribution : 8.8476 % ||T1||/||T2|| : 3.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.331811 | | 1 1 | 2 1 | 2 | | -0.457941 | | 1 1 | 3 1 | 3 | | 0.751656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190948 Printed all double excitations greater than 0.059490 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1109701455 3.0196512645 2 0.2048976188 5.5755478299 3 0.2390260147 6.5042287235 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909817964710966 @@ 1 2 -7.815890491352610 @@ 1 3 -7.781762095442928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876357 | | 1 1 | 2 1 | 2 | | -0.342393 | | 1 1 | 4 1 | 4 | | 0.229600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.234777 | | 1 1 | 2 1 | 2 | | 0.755657 | | 1 1 | 3 1 | 3 | | 0.520514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.0000 % / 2.2025 % ||T1||/||T2|| : 6.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.374483 | | 1 1 | 2 1 | 2 | | -0.287115 | | 1 1 | 3 1 | 3 | | 0.726254 | | 1 1 | 4 1 | 4 | | 0.426726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1615008915 4.3946628090 2 0.2479720249 6.7476620440 3 0.3251970357 8.8490614815 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859287218685156 @@ 2 2 -7.772816085248558 @@ 2 3 -7.695591074521619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.811338 | | 2 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.488094 | | 2 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3321 % Double Excitation Contribution : 9.6679 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.933159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062186 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1498386840 4.0773180007 2 0.2435598367 6.6276002952 3 0.3033340997 8.2541407305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870949426157617 @@ 2 2 -7.777228273467728 @@ 2 3 -7.717454010507877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791521 | | 2 1 | 2 1 | 2 | | 0.519023 | | 2 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.578673 | | 2 1 | 2 1 | 2 | | 0.751933 | | 2 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.0000 % / 2.0901 % ||T1||/||T2|| : 6.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.298672 | | 2 1 | 3 1 | 3 | | 0.926455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1615008915 4.3946628090 2 0.2479720249 6.7476620440 3 0.3251970357 8.8490614815 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859287218685156 @@ 3 2 -7.772816085248557 @@ 3 3 -7.695591074521619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.811338 | | 3 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.488094 | | 3 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3321 % Double Excitation Contribution : 9.6679 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.933159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1498386840 4.0773180007 2 0.2435598367 6.6276002952 3 0.3033340997 8.2541407305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870949426157616 @@ 3 2 -7.777228273467730 @@ 3 3 -7.717454010507876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791521 | | 3 1 | 2 1 | 2 | | 0.519023 | | 3 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.578673 | | 3 1 | 2 1 | 2 | | 0.751933 | | 3 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.0000 % / 2.0901 % ||T1||/||T2|| : 6.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.298672 | | 3 1 | 3 1 | 3 | | 0.926455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3210155894 8.7352785411 2 0.5556346041 15.1195866937 3 0.6728426786 18.3089806398 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699772520769776 @@ 4 2 -7.465153506047447 @@ 4 3 -7.347945431607960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0298 % Double Excitation Contribution : 9.9702 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9061 % Double Excitation Contribution : 99.0939 % ||T1||/||T2|| : 0.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 1 | 3 | | -0.093082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.019038 Printed all double excitations greater than 0.199092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3270 % Double Excitation Contribution : 97.6730 % ||T1||/||T2|| : 0.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.044106 | | 4 1 | 3 1 | 3 | | -0.145487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 Printed all single excitations greater than 0.030509 Printed all double excitations greater than 0.197659 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3209008633 8.7321566852 2 0.5491794471 14.9439329348 3 0.6536192779 17.7858852987 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699887246868413 @@ 4 2 -7.471608663106490 @@ 4 3 -7.367168832264471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution (+/-): 0.0000 % / 2.4383 % ||T1||/||T2|| : 6.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4607 % Double Excitation Contribution (+/-): 0.0000 % / 99.5393 % ||T1||/||T2|| : 0.0680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.047568 | | 4 1 | 3 1 | 3 | | -0.046835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.013575 Printed all double excitations greater than 0.199539 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0207881101908125 Iter. 1: Coupled cluster CC3 energy : -8.0207881192506463 CC3 energy converged to within 0.10D-07 is -8.020788119251 Final 2-norm of the CC vector function: 2.90392930D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0207881102 Total CC3 energy: -8.0207881193 +--------------------------------------------+ ! 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: 417 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= 0.243429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1252663206 3.4086699779 2 0.2262963136 6.1578359333 3 0.2434285145 6.6240268362 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895521798669758 @@ 1 2 -7.794491805699412 @@ 1 3 -7.777359604731707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8242 % Double Excitation Contribution : 10.1758 % ||T1||/||T2|| : 2.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.886408 | | 1 1 | 2 1 | 2 | | -0.214834 | | 1 1 | 3 1 | 3 | | 0.232215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2851 % Double Excitation Contribution : 8.7149 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.796057 | | 1 1 | 3 1 | 3 | | 0.516468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1524 % Double Excitation Contribution : 8.8476 % ||T1||/||T2|| : 3.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.331811 | | 1 1 | 2 1 | 2 | | -0.457941 | | 1 1 | 3 1 | 3 | | 0.751656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190948 Printed all double excitations greater than 0.059490 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= 0.243429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125266 3.408670 2 0.226296 6.157836 3 0.243429 6.624027 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 -7.777359604731707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8242 % Double Excitation Contribution : 10.1758 % ||T1||/||T2|| : 2.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.886408 | | 1 1 | 2 1 | 2 | | -0.214834 | | 1 1 | 3 1 | 3 | | 0.232215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2851 % Double Excitation Contribution : 8.7149 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.796057 | | 1 1 | 3 1 | 3 | | 0.516468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1524 % Double Excitation Contribution : 8.8476 % ||T1||/||T2|| : 3.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.331811 | | 1 1 | 2 1 | 2 | | -0.457941 | | 1 1 | 3 1 | 3 | | 0.751656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190948 Printed all double excitations greater than 0.059490 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= 0.226296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125266 3.408670 2 0.226296 6.157836 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 -7.794491805699412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8242 % Double Excitation Contribution : 10.1758 % ||T1||/||T2|| : 2.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.886408 | | 1 1 | 2 1 | 2 | | -0.214834 | | 1 1 | 3 1 | 3 | | 0.232215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2851 % Double Excitation Contribution : 8.7149 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.796057 | | 1 1 | 3 1 | 3 | | 0.516468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059042 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125266 3.408670 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.895521798669758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8242 % Double Excitation Contribution : 10.1758 % ||T1||/||T2|| : 2.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.886408 | | 1 1 | 2 1 | 2 | | -0.214834 | | 1 1 | 3 1 | 3 | | 0.232215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.189551 Printed all double excitations greater than 0.063799 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.239026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1109701393 3.0196510954 2 0.2048976372 5.5755483302 3 0.2390260241 6.5042289792 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909817979984650 @@ 1 2 -7.815890482027363 @@ 1 3 -7.781762095104090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876357 | | 1 1 | 2 1 | 2 | | -0.342393 | | 1 1 | 4 1 | 4 | | 0.229600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.234777 | | 1 1 | 2 1 | 2 | | 0.755657 | | 1 1 | 3 1 | 3 | | 0.520514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.0000 % / 2.2025 % ||T1||/||T2|| : 6.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.374483 | | 1 1 | 2 1 | 2 | | -0.287115 | | 1 1 | 3 1 | 3 | | 0.726254 | | 1 1 | 4 1 | 4 | | 0.426726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 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= 0.239026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110970 3.019651 2 0.204898 5.575548 3 0.239026 6.504229 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 -7.781762095104090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876357 | | 1 1 | 2 1 | 2 | | -0.342393 | | 1 1 | 4 1 | 4 | | 0.229600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.234777 | | 1 1 | 2 1 | 2 | | 0.755657 | | 1 1 | 3 1 | 3 | | 0.520514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.0000 % / 2.2025 % ||T1||/||T2|| : 6.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.374483 | | 1 1 | 2 1 | 2 | | -0.287115 | | 1 1 | 3 1 | 3 | | 0.726254 | | 1 1 | 4 1 | 4 | | 0.426726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 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= 0.204898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110970 3.019651 2 0.204898 5.575548 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 -7.815890482027363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876357 | | 1 1 | 2 1 | 2 | | -0.342393 | | 1 1 | 4 1 | 4 | | 0.229600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3189 % Double Excitation Contribution (+/-): 0.0000 % / 1.6811 % ||T1||/||T2|| : 7.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.234777 | | 1 1 | 2 1 | 2 | | 0.755657 | | 1 1 | 3 1 | 3 | | 0.520514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025932 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110970 3.019651 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.909817979984650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876357 | | 1 1 | 2 1 | 2 | | -0.342393 | | 1 1 | 4 1 | 4 | | 0.229600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.325197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615008970 4.3946629589 2 0.2479720302 6.7476621874 3 0.3251970400 8.8490615987 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859287222236203 @@ 2 2 -7.772816089037892 @@ 2 3 -7.695591079274992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.811338 | | 2 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.488094 | | 2 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3321 % Double Excitation Contribution : 9.6679 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.933159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062186 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= 0.325197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161501 4.394663 2 0.247972 6.747662 3 0.325197 8.849062 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 -7.695591079274992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.811338 | | 2 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.488094 | | 2 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3321 % Double Excitation Contribution : 9.6679 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.933159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062186 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= 0.247972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161501 4.394663 2 0.247972 6.747662 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.772816089037893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.811338 | | 2 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.488094 | | 2 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161501 4.394663 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.859287222236202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.811338 | | 2 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.303334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498386938 4.0773182654 2 0.2435598464 6.6276005584 3 0.3033341121 8.2541410672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870949425490958 @@ 2 2 -7.777228272855244 @@ 2 3 -7.717454007191918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791521 | | 2 1 | 2 1 | 2 | | 0.519023 | | 2 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.578673 | | 2 1 | 2 1 | 2 | | 0.751933 | | 2 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.0000 % / 2.0901 % ||T1||/||T2|| : 6.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.298672 | | 2 1 | 3 1 | 3 | | 0.926455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 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= 0.303334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149839 4.077318 2 0.243560 6.627601 3 0.303334 8.254141 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 -7.717454007191917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791521 | | 2 1 | 2 1 | 2 | | 0.519023 | | 2 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.578673 | | 2 1 | 2 1 | 2 | | 0.751933 | | 2 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.0000 % / 2.0901 % ||T1||/||T2|| : 6.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.298672 | | 2 1 | 3 1 | 3 | | 0.926455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 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= 0.243560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149839 4.077318 2 0.243560 6.627601 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.777228272855244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791521 | | 2 1 | 2 1 | 2 | | 0.519023 | | 2 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.578673 | | 2 1 | 2 1 | 2 | | 0.751933 | | 2 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149839 4.077318 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.870949425490958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791521 | | 2 1 | 2 1 | 2 | | 0.519023 | | 2 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.325197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615008970 4.3946629589 2 0.2479720302 6.7476621874 3 0.3251970400 8.8490615987 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859287222236203 @@ 3 2 -7.772816089037894 @@ 3 3 -7.695591079274992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.811338 | | 3 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.488094 | | 3 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3321 % Double Excitation Contribution : 9.6679 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.933159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062186 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= 0.325197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161501 4.394663 2 0.247972 6.747662 3 0.325197 8.849062 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 -7.695591079274992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.811338 | | 3 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.488094 | | 3 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3321 % Double Excitation Contribution : 9.6679 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.933159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062186 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= 0.247972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161501 4.394663 2 0.247972 6.747662 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.772816089037894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.811338 | | 3 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3846 % Double Excitation Contribution : 9.6154 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.488094 | | 3 1 | 2 1 | 2 | | 0.792460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062017 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161501 4.394663 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.859287222236203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4898 % Double Excitation Contribution : 10.5102 % ||T1||/||T2|| : 2.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.811338 | | 3 1 | 2 1 | 2 | | 0.457558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189198 Printed all double excitations greater than 0.064839 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.303334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498386938 4.0773182654 2 0.2435598464 6.6276005584 3 0.3033341121 8.2541410672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870949425490958 @@ 3 2 -7.777228272855245 @@ 3 3 -7.717454007191917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791521 | | 3 1 | 2 1 | 2 | | 0.519023 | | 3 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.578673 | | 3 1 | 2 1 | 2 | | 0.751933 | | 3 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.0000 % / 2.0901 % ||T1||/||T2|| : 6.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.298672 | | 3 1 | 3 1 | 3 | | 0.926455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 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= 0.303334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149839 4.077318 2 0.243560 6.627601 3 0.303334 8.254141 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 -7.717454007191917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791521 | | 3 1 | 2 1 | 2 | | 0.519023 | | 3 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.578673 | | 3 1 | 2 1 | 2 | | 0.751933 | | 3 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.0000 % / 2.0901 % ||T1||/||T2|| : 6.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.298672 | | 3 1 | 3 1 | 3 | | 0.926455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 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= 0.243560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149839 4.077318 2 0.243560 6.627601 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.777228272855246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791521 | | 3 1 | 2 1 | 2 | | 0.519023 | | 3 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0000 % / 2.3273 % ||T1||/||T2|| : 6.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.578673 | | 3 1 | 2 1 | 2 | | 0.751933 | | 3 1 | 3 1 | 3 | | 0.200690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149839 4.077318 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.870949425490958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0000 % / 1.9993 % ||T1||/||T2|| : 7.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791521 | | 3 1 | 2 1 | 2 | | 0.519023 | | 3 1 | 3 1 | 3 | | 0.260960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028280 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.672843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3210155946 8.7352786827 2 0.5556346132 15.1195869388 3 0.6728426874 18.3089808809 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699772524628129 @@ 4 2 -7.465153506100357 @@ 4 3 -7.347945431807874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0298 % Double Excitation Contribution : 9.9702 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9061 % Double Excitation Contribution : 99.0939 % ||T1||/||T2|| : 0.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 1 | 3 | | -0.093082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.019038 Printed all double excitations greater than 0.199092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3270 % Double Excitation Contribution : 97.6730 % ||T1||/||T2|| : 0.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.044106 | | 4 1 | 3 1 | 3 | | -0.145487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 Printed all single excitations greater than 0.030509 Printed all double excitations greater than 0.197659 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= 0.672843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321016 8.735279 2 0.555635 15.119587 3 0.672843 18.308981 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 -7.347945431807874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0298 % Double Excitation Contribution : 9.9702 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9061 % Double Excitation Contribution : 99.0939 % ||T1||/||T2|| : 0.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 1 | 3 | | -0.093082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.019038 Printed all double excitations greater than 0.199092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3270 % Double Excitation Contribution : 97.6730 % ||T1||/||T2|| : 0.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.044106 | | 4 1 | 3 1 | 3 | | -0.145487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 Printed all single excitations greater than 0.030509 Printed all double excitations greater than 0.197659 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= 0.555635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321016 8.735279 2 0.555635 15.119587 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.465153506100357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0298 % Double Excitation Contribution : 9.9702 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9061 % Double Excitation Contribution : 99.0939 % ||T1||/||T2|| : 0.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 1 | 3 | | -0.093082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.019038 Printed all double excitations greater than 0.199092 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321016 8.735279 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.699772524628129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0298 % Double Excitation Contribution : 9.9702 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063151 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.653619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3209008743 8.7321569848 2 0.5491794561 14.9439331814 3 0.6536192870 17.7858855460 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699887244916657 @@ 4 2 -7.471608663106499 @@ 4 3 -7.367168832234453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution (+/-): 0.0000 % / 2.4383 % ||T1||/||T2|| : 6.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4607 % Double Excitation Contribution (+/-): 0.0000 % / 99.5393 % ||T1||/||T2|| : 0.0680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.047568 | | 4 1 | 3 1 | 3 | | -0.046835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.013575 Printed all double excitations greater than 0.199539 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= 0.653619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320901 8.732157 2 0.549179 14.943933 3 0.653619 17.785886 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 -7.367168832234453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution (+/-): 0.0000 % / 2.4383 % ||T1||/||T2|| : 6.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4607 % Double Excitation Contribution (+/-): 0.0000 % / 99.5393 % ||T1||/||T2|| : 0.0680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.047568 | | 4 1 | 3 1 | 3 | | -0.046835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.013575 Printed all double excitations greater than 0.199539 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= 0.549179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320901 8.732157 2 0.549179 14.943933 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 -7.471608663106498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution (+/-): 0.0000 % / 2.4383 % ||T1||/||T2|| : 6.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320901 8.732157 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.699887244916657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution (+/-): 0.0000 % / 2.4383 % ||T1||/||T2|| : 6.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9847660850 Total MP2 energy: -8.0121803699 Total CC2 energy: -8.0123111551 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1343508 | 3.65587 | 29486.593 | 95.54 | | ^1A1 | 2 | 0.2344239 | 6.37900 | 51450.094 | 96.37 | | ^1A1 | 3 | 0.2496461 | 6.79321 | 54790.976 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1139080 | 3.09959 | 24999.918 | 99.48 | | ^3A1 | 2 | 0.2080161 | 5.66041 | 45654.253 | 99.29 | | ^3A1 | 3 | 0.2442169 | 6.64548 | 53599.411 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1703710 | 4.63603 | 37392.118 | 94.94 | | ^1B1 | 2 | 0.2550367 | 6.93990 | 55974.083 | 95.29 | | ^1B1 | 3 | 0.3344133 | 9.09985 | 73395.235 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1561617 | 4.24937 | 34273.523 | 99.35 | | ^3B1 | 2 | 0.2495050 | 6.78938 | 54760.015 | 98.96 | | ^3B1 | 3 | 0.3095126 | 8.42227 | 67930.165 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1703710 | 4.63603 | 37392.118 | 94.94 | | ^1B2 | 2 | 0.2550367 | 6.93990 | 55974.083 | 95.29 | | ^1B2 | 3 | 0.3344133 | 9.09985 | 73395.235 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1561617 | 4.24937 | 34273.523 | 99.35 | | ^3B2 | 2 | 0.2495050 | 6.78938 | 54760.015 | 98.96 | | ^3B2 | 3 | 0.3095126 | 8.42227 | 67930.165 | 99.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3290835 | 8.95482 | 72225.487 | 95.12 | | ^1A2 | 2 | 0.6526721 | 17.76011 | 143244.978 | 0.09 | | ^1A2 | 3 | 0.7377495 | 20.07519 | 161917.299 | 3.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3301047 | 8.98260 | 72449.596 | 99.14 | | ^3A2 | 2 | 0.6523627 | 17.75169 | 143177.067 | 0.00 | | ^3A2 | 3 | 0.7381139 | 20.08510 | 161997.268 | 1.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8779603509 2 ^1A1 -7.7778872762 3 ^1A1 -7.7626650971 1 ^3A1 -7.8984031464 2 ^3A1 -7.8042950702 3 ^3A1 -7.7680942650 1 ^1B1 -7.8419401280 2 ^1B1 -7.7572744636 3 ^1B1 -7.6778978575 1 ^3B1 -7.8561494937 2 ^3B1 -7.7628061651 3 ^3B1 -7.7027985470 1 ^1B2 -7.8419401280 2 ^1B2 -7.7572744636 3 ^1B2 -7.6778978575 1 ^3B2 -7.8561494937 2 ^3B2 -7.7628061651 3 ^3B2 -7.7027985470 1 ^1A2 -7.6832276177 2 ^1A2 -7.3596390064 3 ^1A2 -7.2745616510 1 ^3A2 -7.6822065027 2 ^3A2 -7.3599484315 3 ^3A2 -7.2741972847 Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0123111551 Total CCSD energy: -8.0207881102 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1252663 | 3.40867 | 27492.774 | 89.82 | | ^1A1 | 2 | 0.2262963 | 6.15784 | 49666.299 | 91.29 | | ^1A1 | 3 | 0.2434285 | 6.62403 | 53426.382 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1109701 | 3.01965 | 24355.132 | 98.63 | | ^3A1 | 2 | 0.2048976 | 5.57555 | 44969.829 | 98.32 | | ^3A1 | 3 | 0.2390260 | 6.50423 | 52460.146 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1615009 | 4.39466 | 35445.348 | 89.49 | | ^1B1 | 2 | 0.2479720 | 6.74766 | 54423.568 | 90.38 | | ^1B1 | 3 | 0.3251970 | 8.84906 | 71372.499 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1498387 | 4.07732 | 32885.790 | 98.00 | | ^3B1 | 2 | 0.2435598 | 6.62760 | 53455.205 | 97.67 | | ^3B1 | 3 | 0.3033341 | 8.25414 | 66574.139 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1615009 | 4.39466 | 35445.348 | 89.49 | | ^1B2 | 2 | 0.2479720 | 6.74766 | 54423.568 | 90.38 | | ^1B2 | 3 | 0.3251970 | 8.84906 | 71372.499 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1498387 | 4.07732 | 32885.790 | 98.00 | | ^3B2 | 2 | 0.2435598 | 6.62760 | 53455.205 | 97.67 | | ^3B2 | 3 | 0.3033341 | 8.25414 | 66574.139 | 97.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3210156 | 8.73528 | 70454.778 | 90.03 | | ^1A2 | 2 | 0.5556346 | 15.11959 | 121947.699 | 0.91 | | ^1A2 | 3 | 0.6728427 | 18.30898 | 147671.897 | 2.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3209009 | 8.73216 | 70429.598 | 97.56 | | ^3A2 | 2 | 0.5491794 | 14.94393 | 120530.956 | 0.00 | | ^3A2 | 3 | 0.6536193 | 17.78589 | 143452.849 | 0.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8955218121 2 ^1A1 -7.7944917976 3 ^1A1 -7.7773596016 1 ^3A1 -7.9098179647 2 ^3A1 -7.8158904914 3 ^3A1 -7.7817620954 1 ^1B1 -7.8592872187 2 ^1B1 -7.7728160852 3 ^1B1 -7.6955910745 1 ^3B1 -7.8709494262 2 ^3B1 -7.7772282735 3 ^3B1 -7.7174540105 1 ^1B2 -7.8592872187 2 ^1B2 -7.7728160852 3 ^1B2 -7.6955910745 1 ^3B2 -7.8709494262 2 ^3B2 -7.7772282735 3 ^3B2 -7.7174540105 1 ^1A2 -7.6997725208 2 ^1A2 -7.4651535060 3 ^1A2 -7.3479454316 1 ^3A2 -7.6998872469 2 ^3A2 -7.4716086631 3 ^3A2 -7.3671688323 Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0207881102 Total CC3 energy: -8.0207881193 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1252663 | 3.40867 | 27492.779 | 89.82 | | ^1A1 | 2 | 0.2262963 | 6.15784 | 49666.300 | 91.29 | | ^1A1 | 3 | 0.2434285 | 6.62403 | 53426.383 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1109701 | 3.01965 | 24355.130 | 98.63 | | ^3A1 | 2 | 0.2048976 | 5.57555 | 44969.833 | 98.32 | | ^3A1 | 3 | 0.2390260 | 6.50423 | 52460.148 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1615009 | 4.39466 | 35445.350 | 89.49 | | ^1B1 | 2 | 0.2479720 | 6.74766 | 54423.569 | 90.38 | | ^1B1 | 3 | 0.3251970 | 8.84906 | 71372.500 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1498387 | 4.07732 | 32885.792 | 98.00 | | ^3B1 | 2 | 0.2435598 | 6.62760 | 53455.207 | 97.67 | | ^3B1 | 3 | 0.3033341 | 8.25414 | 66574.142 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1615009 | 4.39466 | 35445.350 | 89.49 | | ^1B2 | 2 | 0.2479720 | 6.74766 | 54423.569 | 90.38 | | ^1B2 | 3 | 0.3251970 | 8.84906 | 71372.500 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1498387 | 4.07732 | 32885.792 | 98.00 | | ^3B2 | 2 | 0.2435598 | 6.62760 | 53455.207 | 97.67 | | ^3B2 | 3 | 0.3033341 | 8.25414 | 66574.142 | 97.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3210156 | 8.73528 | 70454.779 | 90.03 | | ^1A2 | 2 | 0.5556346 | 15.11959 | 121947.701 | 0.91 | | ^1A2 | 3 | 0.6728427 | 18.30898 | 147671.899 | 2.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3209009 | 8.73216 | 70429.600 | 97.56 | | ^3A2 | 2 | 0.5491795 | 14.94393 | 120530.958 | 0.00 | | ^3A2 | 3 | 0.6536193 | 17.78589 | 143452.851 | 0.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8955217987 2 ^1A1 -7.7944918057 3 ^1A1 -7.7773596047 1 ^3A1 -7.9098179800 2 ^3A1 -7.8158904820 3 ^3A1 -7.7817620951 1 ^1B1 -7.8592872222 2 ^1B1 -7.7728160890 3 ^1B1 -7.6955910793 1 ^3B1 -7.8709494255 2 ^3B1 -7.7772282729 3 ^3B1 -7.7174540072 1 ^1B2 -7.8592872222 2 ^1B2 -7.7728160890 3 ^1B2 -7.6955910793 1 ^3B2 -7.8709494255 2 ^3B2 -7.7772282729 3 ^3B2 -7.7174540072 1 ^1A2 -7.6997725246 2 ^1A2 -7.4651535061 3 ^1A2 -7.3479454318 1 ^3A2 -7.6998872449 2 ^3A2 -7.4716086631 3 ^3A2 -7.3671688322 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 278.477 44.991 Date and time (Linux) : Wed Oct 9 17:26:54 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 39 seconds Total wall time used in DALTON: 45.11 seconds Date and time (Linux) : Wed Oct 9 17:26:54 2019 Host name : nazare072.cluster