************************************************************************ *************** 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 17:24:06 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.500 ******************************************************************* *********** 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 -0.31400996 Isotope 1 1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.542324 0.000000 1.000000 0.000000 IC 1.542324 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 327673.72 MHz ( 10.930019 cm-1) @ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360 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 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.06 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 -2.492609 -0.579178 -0.165884 -0.066328 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 17:24:06 2019 Host name : nazare076.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 -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 -7.93648239560 6.87D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.951533 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97020142484 1.43D-01 -3.37D-02 2 0 0 0 Virial theorem: -V/T = 1.977347 @ MULPOP Li 0.39; H -0.39; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.97282735821 2.43D-02 -2.63D-03 2 0 0 0 Virial theorem: -V/T = 1.981372 @ MULPOP Li 0.30; H -0.30; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.97296377391 4.27D-03 -1.36D-04 2 0 0 0 Virial theorem: -V/T = 1.981728 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 5 -7.97297164548 9.55D-04 -7.87D-06 2 0 0 0 Virial theorem: -V/T = 1.981726 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 6 -7.97297215658 2.35D-04 -5.11D-07 2 0 0 0 Virial theorem: -V/T = 1.981741 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 7 -7.97297219071 2.83D-05 -3.41D-08 2 0 0 0 Virial theorem: -V/T = 1.981747 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 8 -7.97297219108 2.09D-06 -3.71D-10 2 0 0 0 Virial theorem: -V/T = 1.981748 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 9 -7.97297219108 3.50D-07 -1.37D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.972972191084 3.50D-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 -2.42471768 -0.31492066 0.00349288 0.06966297 0.10633925 0.20064234 0.23260011 0.27687836 0.38851428 0.46009474 0.61198871 0.72995615 0.78379270 0.83242545 0.95865536 1.22158004 1.33244744 1.77190487 2.87624310 3.73736180 3.99028577 4.67137417 2 B1 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612 0.74653727 0.76187693 0.95401142 1.45930400 3.74751411 4.50970094 3 B2 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612 0.74653727 0.76187693 0.95401142 1.45930400 3.74751411 4.50970094 4 A2 0.23260011 0.72995615 0.78379270 3.73736180 E(LUMO) : 0.00349288 au (symmetry 1) - E(HOMO) : -0.31492066 au (symmetry 1) ------------------------------------------ gap : 0.31841354 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.190 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.972972191084 @ Nuclear repulsion: 1.200000000000 @ Electronic energy: -9.172972191084 @ Final gradient norm: 0.000000349715 Date and time (Linux) : Wed Oct 9 17:24:06 2019 Host name : nazare076.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 0.9924 -0.0107 -0.0263 0.0095 0.0554 0.0825 0.0000 2 Li :s -0.0283 0.8052 0.1665 -0.0237 0.9230 0.7233 0.0000 3 Li :s -0.0167 -0.1401 -0.3781 0.7387 1.1358 0.4087 -0.0000 4 Li :s 0.0136 -0.3270 1.0857 -0.8100 -2.9153 -1.0259 -0.0000 5 Li :pz -0.1340 0.8299 -0.3541 0.1788 -0.5790 -0.2884 0.0000 6 Li :pz 0.0660 -0.3496 0.1103 1.2829 -0.4350 1.0516 0.0000 7 Li :pz 0.0521 -0.3090 -0.3906 -1.4818 0.5856 -0.3485 -0.0000 8 Li :dxx 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 0.1223 9 Li :dyy 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 -0.1223 10 Li :dzz -0.0060 0.0167 0.0203 -0.0509 -0.1098 0.0581 -0.0000 11 Li :dxx 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 -0.5824 12 Li :dyy 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 0.5824 13 Li :dzz 0.0027 -0.0092 -0.0183 0.2440 0.3901 -0.5036 0.0000 14 Li :fxxz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 0.0234 15 Li :fyyz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 -0.0234 16 Li :fzzz 0.0001 -0.0002 0.0000 -0.0193 0.0065 -0.0589 0.0000 17 H :s 0.0032 0.7681 -0.1138 0.1227 0.0034 -0.2913 0.0000 18 H :s 0.0338 -0.1204 0.0032 0.1380 0.0848 0.1260 -0.0000 19 H :s 0.0078 -0.0096 -0.0780 -0.7332 0.0969 0.1335 -0.0000 21 H :pz -0.0094 -0.0096 0.0034 -0.0200 -0.0565 0.0808 0.0000 24 H :dzz -0.0005 0.0033 0.0002 -0.0048 0.0003 -0.0165 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0101 0.1229 0.0586 0.1475 0.0000 2 Li :s 0.0370 -0.5108 -0.1550 0.3813 0.0000 3 Li :s 3.9691 1.3240 -5.0527 1.7735 -0.0000 4 Li :s -0.3764 -1.8186 -0.3944 -0.5098 -0.0000 5 Li :pz -0.9015 0.8413 -3.8431 0.5143 -0.0000 6 Li :pz 4.9130 -0.2265 -0.3636 1.2912 -0.0000 7 Li :pz -0.6611 -0.2546 1.5179 -0.4406 -0.0000 8 Li :dxx 0.0651 -0.1440 -0.1268 -0.4361 0.6080 9 Li :dyy 0.0651 -0.1440 -0.1268 -0.4361 -0.6080 10 Li :dzz -0.1480 -0.4575 0.0322 0.4207 -0.0000 11 Li :dxx -0.3150 0.6089 0.5472 0.2504 -0.3913 12 Li :dyy -0.3150 0.6089 0.5472 0.2504 0.3913 13 Li :dzz 1.3789 1.1357 -1.1053 0.0313 -0.0000 14 Li :fxxz -0.0237 0.1193 -0.2633 -0.0317 -0.2781 15 Li :fyyz -0.0237 0.1193 -0.2633 -0.0317 0.2781 16 Li :fzzz -0.0007 0.0670 -0.2376 -0.0814 -0.0000 17 H :s -0.5813 -0.3105 0.3452 0.0263 -0.0000 18 H :s 0.8489 0.6083 -1.0361 1.0594 -0.0000 19 H :s -5.7795 -1.4838 8.0159 -3.0292 0.0000 20 H :pz 0.0027 0.0154 0.0327 -0.0253 0.0000 21 H :pz -0.0073 -0.1536 -0.0005 0.2600 -0.0000 22 H :dxx -0.0275 -0.0134 0.0411 -0.0481 0.0038 23 H :dyy -0.0275 -0.0134 0.0411 -0.0481 -0.0038 24 H :dzz -0.0279 -0.0116 0.0292 -0.0567 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 0.0000 2 Li :px -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000 3 Li :px 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 -0.0000 4 Li :dxz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000 5 Li :dxz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000 6 Li :fxxx 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041 7 Li :fxyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124 8 Li :fxzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000 9 H :px 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 -0.0000 10 H :px 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000 11 H :dxz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 0.0000 Orbital 8 9 10 1 Li :px -5.7580 -2.6135 1.3837 2 Li :px 1.5338 1.5252 -0.7007 3 Li :px 2.6308 0.9669 -0.5355 4 Li :dxz 0.0879 -1.2473 0.3388 5 Li :dxz -0.0017 0.1256 -0.2019 6 Li :fxxx 0.4275 0.0915 -0.0500 7 Li :fxyy 0.4275 0.0915 -0.0500 8 Li :fxzz 0.4664 -0.6228 0.0092 9 H :px 0.0102 -0.1413 -0.3870 10 H :px -0.1309 2.0811 0.0028 11 H :dxz 0.0024 -0.0095 0.9824 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 -0.0000 2 Li :py -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000 3 Li :py 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 0.0000 4 Li :dyz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000 5 Li :dyz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000 6 Li :fxxy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124 7 Li :fyyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041 8 Li :fyzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000 9 H :py 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 0.0000 10 H :py 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000 11 H :dyz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 -0.0000 Orbital 8 9 10 1 Li :py -5.7580 -2.6135 1.3837 2 Li :py 1.5338 1.5252 -0.7007 3 Li :py 2.6308 0.9669 -0.5355 4 Li :dyz 0.0879 -1.2473 0.3388 5 Li :dyz -0.0017 0.1256 -0.2019 6 Li :fxxy 0.4275 0.0915 -0.0500 7 Li :fyyy 0.4275 0.0915 -0.0500 8 Li :fyzz 0.4664 -0.6228 0.0092 9 H :py 0.0102 -0.1413 -0.3870 10 H :py -0.1309 2.0811 0.0028 11 H :dyz 0.0024 -0.0095 0.9824 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2446 -1.2161 -0.8015 -0.1525 2 Li :dxy 1.1649 0.7827 0.4588 0.0483 3 Li :fxyz -0.0468 0.5561 -0.8342 -0.1948 4 H :dxy 0.0033 -0.0076 0.0170 1.0296 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 17:24:06 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0169417059562829 Iter. 1: Coupled cluster CC2 energy : -8.0169389455525888 Iter. 2: Coupled cluster CC2 energy : -8.0170568082912137 Iter. 3: Coupled cluster CC2 energy : -8.0170595793919439 Iter. 4: Coupled cluster CC2 energy : -8.0170570837533770 Iter. 5: Coupled cluster CC2 energy : -8.0170576760567673 Iter. 6: Coupled cluster CC2 energy : -8.0170577005736767 Iter. 7: Coupled cluster CC2 energy : -8.0170576818495913 Iter. 8: Coupled cluster CC2 energy : -8.0170576839597079 CC2 energy converged to within 0.10D-07 is -8.017057683960 Final 2-norm of the CC vector function: 3.13926612D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9729721911 Total MP2 energy: -8.0169417060 Total CC2 energy: -8.0170576840 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519203412 4.1339627744 2 0.2475791943 6.7369725797 3 0.2685712707 7.3081960338 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.865137342734429 @@ 1 2 -7.769478489614580 @@ 1 3 -7.748486413294875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1992 % Double Excitation Contribution : 3.8008 % ||T1||/||T2|| : 5.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.897551 | | 1 1 | 2 2 | 24 | | -0.203349 | | 1 1 | 3 2 | 25 | | 0.312835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.079302 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.099992 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.074643 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.059220 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.064517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4029 % Double Excitation Contribution : 3.5971 % ||T1||/||T2|| : 5.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.893400 | | 1 1 | 3 2 | 25 | | 0.382693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054680 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092802 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.057247 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.055960 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.074702 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.057525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9215 % Double Excitation Contribution : 4.0785 % ||T1||/||T2|| : 4.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.380326 | | 1 1 | 2 2 | 24 | | -0.318802 | | 1 1 | 3 2 | 25 | | 0.825140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.042985 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.085407 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081636 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.068498 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.062728 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.063793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040391 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1339738585 3.6456141370 2 0.2234947817 6.0816023730 3 0.2673061822 7.2737712261 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883083825487874 @@ 1 2 -7.793562902289207 @@ 1 3 -7.749751501740100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4837 % Double Excitation Contribution (+/-): 0.0064 % / 0.5098 % ||T1||/||T2|| : 13.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.853188 | | 1 1 | 2 2 | 24 | | -0.356541 | | 1 1 | 3 2 | 25 | | 0.247354 | | 1 1 | 4 2 | 26 | | 0.218355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.027375 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.029603 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025594 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.031920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3201 % Double Excitation Contribution (+/-): 0.0028 % / 0.6771 % ||T1||/||T2|| : 12.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.280776 | | 1 1 | 2 2 | 24 | | 0.794009 | | 1 1 | 3 2 | 25 | | 0.420301 | | 1 1 | 6 2 | 28 | | -0.248325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045341 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017710 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.021179 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.025332 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.0049 % / 1.0203 % ||T1||/||T2|| : 9.8259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.412478 | | 1 1 | 2 2 | 24 | | -0.263703 | | 1 1 | 3 2 | 25 | | 0.827114 | | 1 1 | 4 2 | 26 | | 0.202127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042274 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029979 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.025153 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.022662 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041681 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.033049 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028515 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020250 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1884622171 5.1283177979 2 0.2740074227 7.4561212544 3 0.3525644157 9.5937657743 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.828595466885694 @@ 2 2 -7.743050261297570 @@ 2 3 -7.664493268262502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5536 % Double Excitation Contribution : 4.4464 % ||T1||/||T2|| : 4.6358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.822261 | | 2 1 | 2 2 | 13 | | -0.502103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.078762 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.087756 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.073758 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061722 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.063140 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048912 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044222 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7133 % Double Excitation Contribution : 4.2867 % ||T1||/||T2|| : 4.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.521649 | | 2 1 | 2 2 | 13 | | 0.800484 | | 2 1 | 4 2 | 15 | | 0.195749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050828 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069989 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.049685 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.068675 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.075471 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071359 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.055749 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.065671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2136 % Double Excitation Contribution : 3.7864 % ||T1||/||T2|| : 5.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.967003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061428 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083949 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066564 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.082385 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042933 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.068213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038917 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1690895645 4.6011611046 2 0.2653004061 7.2191912824 3 0.3312885195 9.0148191896 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.847968119492830 @@ 2 2 -7.751757277824686 @@ 2 3 -7.685769164416676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4419 % Double Excitation Contribution (+/-): 0.0047 % / 0.5535 % ||T1||/||T2|| : 13.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.737674 | | 2 1 | 2 2 | 13 | | -0.583369 | | 2 1 | 3 2 | 14 | | 0.276953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024182 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030979 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.023858 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024619 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025293 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016094 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0114 % Double Excitation Contribution (+/-): 0.0040 % / 0.9846 % ||T1||/||T2|| : 10.0078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.658977 | | 2 1 | 2 2 | 13 | | 0.677723 | | 2 1 | 3 2 | 14 | | -0.216520 | | 2 1 | 4 2 | 15 | | 0.206817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032330 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040599 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029745 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031128 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027266 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025876 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031500 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.022088 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022126 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.021863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2623 % Double Excitation Contribution (+/-): 0.0043 % / 0.7335 % ||T1||/||T2|| : 11.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.351182 | | 2 1 | 3 2 | 14 | | 0.918204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021023 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.018787 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018018 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032954 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035688 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.028991 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.023849 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017178 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1884622171 5.1283177979 2 0.2740074227 7.4561212544 3 0.3525644157 9.5937657743 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.828595466885694 @@ 3 2 -7.743050261297570 @@ 3 3 -7.664493268262502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5536 % Double Excitation Contribution : 4.4464 % ||T1||/||T2|| : 4.6358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.822261 | | 3 1 | 2 2 | 13 | | -0.502103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.078762 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.087756 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.073758 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061722 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.063140 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048912 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044222 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7133 % Double Excitation Contribution : 4.2867 % ||T1||/||T2|| : 4.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.521649 | | 3 1 | 2 2 | 13 | | 0.800484 | | 3 1 | 4 2 | 15 | | 0.195749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050828 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069989 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.049685 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.068675 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.075471 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071359 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.055749 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.065671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2136 % Double Excitation Contribution : 3.7864 % ||T1||/||T2|| : 5.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.967003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061428 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083949 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066564 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.082385 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042933 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.068213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038917 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1690895645 4.6011611046 2 0.2653004061 7.2191912824 3 0.3312885195 9.0148191896 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.847968119492831 @@ 3 2 -7.751757277824686 @@ 3 3 -7.685769164416679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4419 % Double Excitation Contribution (+/-): 0.0047 % / 0.5535 % ||T1||/||T2|| : 13.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.737674 | | 3 1 | 2 2 | 13 | | -0.583369 | | 3 1 | 3 2 | 14 | | 0.276953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024182 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030979 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.023858 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024619 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025293 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016094 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0114 % Double Excitation Contribution (+/-): 0.0040 % / 0.9846 % ||T1||/||T2|| : 10.0078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.658977 | | 3 1 | 2 2 | 13 | | 0.677723 | | 3 1 | 3 2 | 14 | | -0.216520 | | 3 1 | 4 2 | 15 | | 0.206817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032330 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040599 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029745 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031128 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027266 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025876 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031500 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.022088 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022126 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.021863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2623 % Double Excitation Contribution (+/-): 0.0043 % / 0.7335 % ||T1||/||T2|| : 11.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.351182 | | 3 1 | 3 2 | 14 | | 0.918204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021023 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.018787 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018018 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032954 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035688 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.028991 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.023849 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017178 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3474846747 9.4555389913 2 0.7020337371 19.1033097492 3 0.7841685206 21.3383108999 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669573009225163 @@ 4 2 -7.315023946836294 @@ 4 3 -7.232889163343224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5954 % Double Excitation Contribution : 4.4046 % ||T1||/||T2|| : 4.6587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.974401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.083296 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.093385 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.086920 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.068505 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.071457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0603 % Double Excitation Contribution : 99.9397 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.024005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004910 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9343 % Double Excitation Contribution : 45.0657 % ||T1||/||T2|| : 1.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.535600 | | 4 1 | 3 2 | 7 | | 0.506112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.449303 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.449310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.148235 Printed all double excitations greater than 0.134262 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3480114106 9.4698722036 2 0.7018181817 19.0974441889 3 0.7876838119 21.4339668409 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669046273347916 @@ 4 2 -7.315239502218197 @@ 4 3 -7.229373872085364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2169 % Double Excitation Contribution (+/-): 0.0039 % / 0.7793 % ||T1||/||T2|| : 11.2559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.991750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.035211 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.042301 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.035201 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.033414 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.035788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0974 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 2 2 | 12 12 | (-) 254 | 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 : 21.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8437 % Double Excitation Contribution (+/-): 0.0032 % / 12.1531 % ||T1||/||T2|| : 2.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.580320 | | 4 1 | 3 2 | 7 | | -0.732843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.239674 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.239682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.187450 Printed all double excitations greater than 0.069732 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0170576839597079 Iter. 1: Coupled cluster CCSD energy : -8.0245322323005599 Iter. 2: Coupled cluster CCSD energy : -8.0275136938362763 Iter. 3: Coupled cluster CCSD energy : -8.0275389070555523 Iter. 4: Coupled cluster CCSD energy : -8.0275408587216841 Iter. 5: Coupled cluster CCSD energy : -8.0275509734390997 Iter. 6: Coupled cluster CCSD energy : -8.0275551924646695 Iter. 7: Coupled cluster CCSD energy : -8.0275560666539878 Iter. 8: Coupled cluster CCSD energy : -8.0275560522867444 Iter. 9: Coupled cluster CCSD energy : -8.0275559679286381 Iter. 10: Coupled cluster CCSD energy : -8.0275559248148110 Iter. 11: Coupled cluster CCSD energy : -8.0275559150366202 CCSD energy converged to within 0.10D-07 is -8.027555915037 Final 2-norm of the CC vector function: 7.65185304D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0170576840 Total CCSD energy: -8.0275559150 +--------------------------------------------+ ! 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: 1576 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 0.1437735818 3.9122781734 2 0.2401014875 6.5334938249 3 0.2632098111 7.1623032981 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883782333243854 @@ 1 2 -7.787454427568008 @@ 1 3 -7.764346103921599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5740 % Double Excitation Contribution : 8.4260 % ||T1||/||T2|| : 3.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.870577 | | 1 1 | 2 2 | 24 | | -0.209430 | | 1 1 | 3 2 | 25 | | 0.309080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.093618 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.134419 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.115361 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.100721 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.114705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191389 Printed all double excitations greater than 0.058055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1570 % Double Excitation Contribution : 7.8430 % ||T1||/||T2|| : 3.4279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.863784 | | 1 1 | 3 2 | 25 | | 0.391220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077624 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115588 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060105 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090006 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.121452 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.104766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.191997 Printed all double excitations greater than 0.056011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3035 % Double Excitation Contribution : 7.6965 % ||T1||/||T2|| : 3.4631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.387685 | | 1 1 | 2 2 | 24 | | -0.323286 | | 1 1 | 3 2 | 25 | | 0.797166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.090235 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103235 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.094975 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093333 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.106428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192149 Printed all double excitations greater than 0.055485 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1310093485 3.5649457182 2 0.2203042055 5.9947823790 3 0.2619010519 7.1266901496 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896546566496313 @@ 1 2 -7.807251709534551 @@ 1 3 -7.765654863087807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7720 % Double Excitation Contribution (+/-): 0.0087 % / 1.2193 % ||T1||/||T2|| : 8.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.859093 | | 1 1 | 2 2 | 24 | | -0.334755 | | 1 1 | 3 2 | 25 | | 0.263535 | | 1 1 | 4 2 | 26 | | 0.205223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037485 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.040930 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041958 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.052687 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4956 % Double Excitation Contribution (+/-): 0.0031 % / 1.5014 % ||T1||/||T2|| : 8.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.229058 | | 1 1 | 2 2 | 24 | | 0.807389 | | 1 1 | 3 2 | 25 | | 0.422844 | | 1 1 | 6 2 | 28 | | -0.243558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057216 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025331 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034633 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035813 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045611 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.024817 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9451 % Double Excitation Contribution (+/-): 0.0058 % / 2.0491 % ||T1||/||T2|| : 6.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.417901 | | 1 1 | 2 2 | 24 | | -0.281912 | | 1 1 | 3 2 | 25 | | 0.814699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045400 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041138 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033032 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031608 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030604 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052844 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047465 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046380 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.052823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028670 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1804893488 4.9113650147 2 0.2679245441 7.2905977076 3 0.3437330069 9.3534509175 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.847066566283007 @@ 2 2 -7.759631370981618 @@ 2 3 -7.683822908095387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0981 % Double Excitation Contribution : 8.9019 % ||T1||/||T2|| : 3.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.791880 | | 2 1 | 2 2 | 13 | | -0.503658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091012 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108263 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097784 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096059 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106184 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064090 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069273 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.071793 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190891 Printed all double excitations greater than 0.059672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7898 % Double Excitation Contribution : 8.2102 % ||T1||/||T2|| : 3.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.531538 | | 2 1 | 2 2 | 13 | | 0.768904 | | 2 1 | 4 2 | 15 | | 0.194401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075235 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071091 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067346 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086204 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097888 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.097841 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087163 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5094 % Double Excitation Contribution : 8.4906 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092191 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126702 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105118 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.129432 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121963 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058277 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1640894717 4.4651016598 2 0.2605043741 7.0886846132 3 0.3252099298 8.8494123483 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863466443314261 @@ 2 2 -7.767051540892659 @@ 2 3 -7.702345985250094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.0065 % / 1.5695 % ||T1||/||T2|| : 7.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.738171 | | 2 1 | 2 2 | 13 | | -0.580852 | | 2 1 | 3 2 | 14 | | 0.265714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036060 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045000 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038813 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040899 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045239 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025284 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030834 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028190 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026674 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0231 % Double Excitation Contribution (+/-): 0.0049 % / 1.9720 % ||T1||/||T2|| : 7.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.649113 | | 2 1 | 2 2 | 13 | | 0.683310 | | 2 1 | 3 2 | 14 | | -0.203259 | | 2 1 | 4 2 | 15 | | 0.210545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036065 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045675 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038720 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043966 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045208 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034675 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042763 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035439 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036503 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.039972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1623 % Double Excitation Contribution (+/-): 0.0050 % / 1.8327 % ||T1||/||T2|| : 7.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.324438 | | 2 1 | 3 2 | 14 | | 0.922183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049583 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054961 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.046673 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044672 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027112 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1804893488 4.9113650147 2 0.2679245441 7.2905977076 3 0.3437330069 9.3534509175 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.847066566283006 @@ 3 2 -7.759631370981618 @@ 3 3 -7.683822908095388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0981 % Double Excitation Contribution : 8.9019 % ||T1||/||T2|| : 3.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.791880 | | 3 1 | 2 2 | 13 | | -0.503658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091012 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108263 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097784 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096059 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106184 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064090 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069273 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.071793 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190891 Printed all double excitations greater than 0.059672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7898 % Double Excitation Contribution : 8.2102 % ||T1||/||T2|| : 3.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.531538 | | 3 1 | 2 2 | 13 | | 0.768904 | | 3 1 | 4 2 | 15 | | 0.194401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075235 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071091 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067346 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086204 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097888 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.097841 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087163 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5094 % Double Excitation Contribution : 8.4906 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092191 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126702 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105118 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.129432 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121963 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058277 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1640894717 4.4651016598 2 0.2605043741 7.0886846132 3 0.3252099298 8.8494123483 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863466443314262 @@ 3 2 -7.767051540892659 @@ 3 3 -7.702345985250094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.0065 % / 1.5695 % ||T1||/||T2|| : 7.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.738171 | | 3 1 | 2 2 | 13 | | -0.580852 | | 3 1 | 3 2 | 14 | | 0.265714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036060 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045000 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038813 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040899 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045239 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025284 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030834 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028190 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026674 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0231 % Double Excitation Contribution (+/-): 0.0049 % / 1.9720 % ||T1||/||T2|| : 7.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.649113 | | 3 1 | 2 2 | 13 | | 0.683310 | | 3 1 | 3 2 | 14 | | -0.203259 | | 3 1 | 4 2 | 15 | | 0.210545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036065 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045675 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038720 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043966 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045208 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034675 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042763 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035439 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036503 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.039972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1623 % Double Excitation Contribution (+/-): 0.0050 % / 1.8327 % ||T1||/||T2|| : 7.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.324438 | | 3 1 | 3 2 | 14 | | 0.922183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049583 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054961 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.046673 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044672 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027112 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3400278346 9.2526280490 2 0.5909193690 16.0797339857 3 0.7134488577 19.4139309810 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.687528080450503 @@ 4 2 -7.436636546084886 @@ 4 3 -7.314107057337940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3120 % Double Excitation Contribution : 8.6880 % ||T1||/||T2|| : 3.2419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951923 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103056 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124855 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.112615 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112187 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.191115 Printed all double excitations greater than 0.058951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0582 % Double Excitation Contribution : 97.9418 % ||T1||/||T2|| : 0.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.043137 | | 4 1 | 3 2 | 7 | | -0.134077 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.345318 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370111 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.259328 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370111 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.342778 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.251350 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.259328 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.251350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8896 Printed all single excitations greater than 0.028693 Printed all double excitations greater than 0.197931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3670 % Double Excitation Contribution : 93.6330 % ||T1||/||T2|| : 0.2608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.091697 | | 4 1 | 3 2 | 7 | | 0.232036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.499568 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.463264 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263171 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8154 Printed all single excitations greater than 0.050466 Printed all double excitations greater than 0.193528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3398566109 9.2479688145 2 0.5829224302 15.8621262128 3 0.6975974742 18.9825928957 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.687699304173770 @@ 4 2 -7.444633484834615 @@ 4 3 -7.329958440787781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9523 % Double Excitation Contribution (+/-): 0.0045 % / 2.0432 % ||T1||/||T2|| : 6.9163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052247 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063617 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056462 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057390 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064036 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0104 % / 99.9896 % ||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 2 2 | 12 12 | (-) 254 | -0.347515 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375405 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.269851 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375405 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.357986 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.267707 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269851 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.267707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 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 : 18.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7833 % Double Excitation Contribution (+/-): 0.0060 % / 99.2107 % ||T1||/||T2|| : 0.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.018815 | | 4 1 | 2 2 | 6 | | 0.062632 | | 4 1 | 3 2 | 7 | | 0.059608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.513500 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.334024 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.274776 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.513500 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.334024 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.274776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.017700 Printed all double excitations greater than 0.199215 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0275559150366202 Iter. 1: Coupled cluster CC3 energy : -8.0276370420635352 Iter. 2: Coupled cluster CC3 energy : -8.0276516701082041 Iter. 3: Coupled cluster CC3 energy : -8.0276566804576746 Iter. 4: Coupled cluster CC3 energy : -8.0276578660512978 Iter. 5: Coupled cluster CC3 energy : -8.0276578596517094 CC3 energy converged to within 0.10D-07 is -8.027657859652 Final 2-norm of the CC vector function: 7.48857767D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0275559150 Total CC3 energy: -8.0276578597 +--------------------------------------------+ ! 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: 1576 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= 0.263210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1435269734 3.9055676179 2 0.2400705632 6.5326523331 3 0.2631226890 7.1599325847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.884130886244312 @@ 1 2 -7.787587296438110 @@ 1 3 -7.764535170653296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4147 % Double Excitation Contribution : 8.5853 % ||T1||/||T2|| : 3.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869429 | | 1 1 | 2 2 | 24 | | -0.209883 | | 1 1 | 3 2 | 25 | | 0.309263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191222 Printed all double excitations greater than 0.058601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0801 % Double Excitation Contribution : 7.9199 % ||T1||/||T2|| : 3.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.863253 | | 1 1 | 3 2 | 25 | | 0.391343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1924 % Double Excitation Contribution : 7.8076 % ||T1||/||T2|| : 3.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.388660 | | 1 1 | 2 2 | 24 | | -0.321975 | | 1 1 | 3 2 | 25 | | 0.796509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091176 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104339 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.095900 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093949 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.107028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192034 Printed all double excitations greater than 0.055884 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= 0.263123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143527 3.905568 2 0.240071 6.532652 3 0.263123 7.159933 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 -7.764535168520013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4147 % Double Excitation Contribution : 8.5853 % ||T1||/||T2|| : 3.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869429 | | 1 1 | 2 2 | 24 | | -0.209883 | | 1 1 | 3 2 | 25 | | 0.309263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191222 Printed all double excitations greater than 0.058601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0801 % Double Excitation Contribution : 7.9199 % ||T1||/||T2|| : 3.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.863253 | | 1 1 | 3 2 | 25 | | 0.391343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1924 % Double Excitation Contribution : 7.8076 % ||T1||/||T2|| : 3.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.388660 | | 1 1 | 2 2 | 24 | | -0.321975 | | 1 1 | 3 2 | 25 | | 0.796509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091176 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104339 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.095900 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093949 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.107028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192034 Printed all double excitations greater than 0.055884 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= 0.240071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143528 3.905598 2 0.240071 6.532656 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 -7.787587160419813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4147 % Double Excitation Contribution : 8.5853 % ||T1||/||T2|| : 3.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869429 | | 1 1 | 2 2 | 24 | | -0.209882 | | 1 1 | 3 2 | 25 | | 0.309264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191222 Printed all double excitations greater than 0.058601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0801 % Double Excitation Contribution : 7.9199 % ||T1||/||T2|| : 3.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.863253 | | 1 1 | 3 2 | 25 | | 0.391343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056285 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143533 3.905721 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.884125252343117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4147 % Double Excitation Contribution : 8.5853 % ||T1||/||T2|| : 3.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869429 | | 1 1 | 2 2 | 24 | | -0.209882 | | 1 1 | 3 2 | 25 | | 0.309264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191222 Printed all double excitations greater than 0.058601 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.261901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1310059872 3.5648542503 2 0.2203272296 5.9954088956 3 0.2618451439 7.1251688140 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896651872495164 @@ 1 2 -7.807330630087988 @@ 1 3 -7.765812715757096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7518 % Double Excitation Contribution (+/-): 0.0092 % / 1.2391 % ||T1||/||T2|| : 8.8946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.859017 | | 1 1 | 2 2 | 24 | | -0.334350 | | 1 1 | 3 2 | 25 | | 0.264137 | | 1 1 | 4 2 | 26 | | 0.204921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037855 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4760 % Double Excitation Contribution (+/-): 0.0032 % / 1.5207 % ||T1||/||T2|| : 8.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.227896 | | 1 1 | 2 2 | 24 | | 0.807484 | | 1 1 | 3 2 | 25 | | 0.422950 | | 1 1 | 6 2 | 28 | | -0.243585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025489 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9138 % Double Excitation Contribution (+/-): 0.0061 % / 2.0800 % ||T1||/||T2|| : 6.8509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.418367 | | 1 1 | 2 2 | 24 | | -0.282412 | | 1 1 | 3 2 | 25 | | 0.814219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045790 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041769 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033235 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031824 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030708 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053315 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047888 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046699 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028887 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= 0.261845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131006 3.564854 2 0.220327 5.995409 3 0.261845 7.125169 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 -7.765812717329541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7518 % Double Excitation Contribution (+/-): 0.0092 % / 1.2391 % ||T1||/||T2|| : 8.8946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.859017 | | 1 1 | 2 2 | 24 | | -0.334350 | | 1 1 | 3 2 | 25 | | 0.264137 | | 1 1 | 4 2 | 26 | | 0.204921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037855 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4760 % Double Excitation Contribution (+/-): 0.0032 % / 1.5207 % ||T1||/||T2|| : 8.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.227896 | | 1 1 | 2 2 | 24 | | 0.807484 | | 1 1 | 3 2 | 25 | | 0.422950 | | 1 1 | 6 2 | 28 | | -0.243585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025489 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9138 % Double Excitation Contribution (+/-): 0.0061 % / 2.0800 % ||T1||/||T2|| : 6.8509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.418367 | | 1 1 | 2 2 | 24 | | -0.282412 | | 1 1 | 3 2 | 25 | | 0.814219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045790 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041769 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033235 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031824 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030708 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053315 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047888 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046699 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028887 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= 0.220327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131005 3.564822 2 0.220326 5.995384 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.807331551878469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7518 % Double Excitation Contribution (+/-): 0.0092 % / 1.2391 % ||T1||/||T2|| : 8.8946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.859017 | | 1 1 | 2 2 | 24 | | -0.334348 | | 1 1 | 3 2 | 25 | | 0.264138 | | 1 1 | 4 2 | 26 | | 0.204921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037856 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4760 % Double Excitation Contribution (+/-): 0.0032 % / 1.5207 % ||T1||/||T2|| : 8.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.227894 | | 1 1 | 2 2 | 24 | | 0.807485 | | 1 1 | 3 2 | 25 | | 0.422949 | | 1 1 | 6 2 | 28 | | -0.243586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025488 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024690 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131002 3.564756 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.896655469165572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7518 % Double Excitation Contribution (+/-): 0.0092 % / 1.2391 % ||T1||/||T2|| : 8.8946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.859017 | | 1 1 | 2 2 | 24 | | -0.334348 | | 1 1 | 3 2 | 25 | | 0.264138 | | 1 1 | 4 2 | 26 | | 0.204921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037856 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022345 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.343733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1803645372 4.9079687183 2 0.2678446629 7.2884240313 3 0.3436979061 9.3524957759 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.847293322501033 @@ 2 2 -7.759813196732701 @@ 2 3 -7.683959953520384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9800 % Double Excitation Contribution : 9.0200 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.790834 | | 2 1 | 2 2 | 13 | | -0.504033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6843 % Double Excitation Contribution : 8.3157 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.532201 | | 2 1 | 2 2 | 13 | | 0.767736 | | 2 1 | 4 2 | 15 | | 0.194555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4132 % Double Excitation Contribution : 8.5868 % ||T1||/||T2|| : 3.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191220 Printed all double excitations greater than 0.058607 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= 0.343698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180365 4.907969 2 0.267845 7.288424 3 0.343698 9.352496 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 -7.683959952895619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9800 % Double Excitation Contribution : 9.0200 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.790834 | | 2 1 | 2 2 | 13 | | -0.504033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6843 % Double Excitation Contribution : 8.3157 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.532201 | | 2 1 | 2 2 | 13 | | 0.767736 | | 2 1 | 4 2 | 15 | | 0.194555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4132 % Double Excitation Contribution : 8.5868 % ||T1||/||T2|| : 3.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191220 Printed all double excitations greater than 0.058607 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= 0.267845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180367 4.908042 2 0.267847 7.288478 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.759811202553975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9801 % Double Excitation Contribution : 9.0199 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.790842 | | 2 1 | 2 2 | 13 | | -0.504021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6842 % Double Excitation Contribution : 8.3158 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.532189 | | 2 1 | 2 2 | 13 | | 0.767744 | | 2 1 | 4 2 | 15 | | 0.194556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075818 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071540 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067690 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087197 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098623 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098551 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087595 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180370 4.908125 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.847287590979402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9801 % Double Excitation Contribution : 9.0199 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.790842 | | 2 1 | 2 2 | 13 | | -0.504021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.325210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640476687 4.4639641413 2 0.2604712307 7.0877827354 3 0.3251915905 8.8489133110 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863610190967109 @@ 2 2 -7.767186628908364 @@ 2 3 -7.702466269148996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.737827 | | 2 1 | 2 2 | 13 | | -0.581064 | | 2 1 | 3 2 | 14 | | 0.265558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9968 % Double Excitation Contribution (+/-): 0.0052 % / 1.9980 % ||T1||/||T2|| : 6.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.649314 | | 2 1 | 2 2 | 13 | | 0.683009 | | 2 1 | 3 2 | 14 | | -0.202807 | | 2 1 | 4 2 | 15 | | 0.210729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1350 % Double Excitation Contribution (+/-): 0.0053 % / 1.8597 % ||T1||/||T2|| : 7.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.323754 | | 2 1 | 3 2 | 14 | | 0.922274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027313 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= 0.325192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164048 4.463964 2 0.260471 7.087783 3 0.325192 8.848913 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 -7.702466269646965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.737827 | | 2 1 | 2 2 | 13 | | -0.581064 | | 2 1 | 3 2 | 14 | | 0.265558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9968 % Double Excitation Contribution (+/-): 0.0052 % / 1.9980 % ||T1||/||T2|| : 6.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.649314 | | 2 1 | 2 2 | 13 | | 0.683009 | | 2 1 | 3 2 | 14 | | -0.202807 | | 2 1 | 4 2 | 15 | | 0.210729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1350 % Double Excitation Contribution (+/-): 0.0053 % / 1.8597 % ||T1||/||T2|| : 7.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.323754 | | 2 1 | 3 2 | 14 | | 0.922274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027313 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= 0.260471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164047 4.463933 2 0.260470 7.087741 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.767188161255596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.737831 | | 2 1 | 2 2 | 13 | | -0.581060 | | 2 1 | 3 2 | 14 | | 0.265557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9968 % Double Excitation Contribution (+/-): 0.0052 % / 1.9980 % ||T1||/||T2|| : 6.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.649309 | | 2 1 | 2 2 | 13 | | 0.683012 | | 2 1 | 3 2 | 14 | | -0.202809 | | 2 1 | 4 2 | 15 | | 0.210730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045404 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035739 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028307 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164045 4.463889 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.863612953330662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.737831 | | 2 1 | 2 2 | 13 | | -0.581060 | | 2 1 | 3 2 | 14 | | 0.265557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.343733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1803645372 4.9079687183 2 0.2678446629 7.2884240313 3 0.3436979061 9.3524957759 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.847293322501034 @@ 3 2 -7.759813196732701 @@ 3 3 -7.683959953520385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9800 % Double Excitation Contribution : 9.0200 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.790834 | | 3 1 | 2 2 | 13 | | -0.504033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6843 % Double Excitation Contribution : 8.3157 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.532201 | | 3 1 | 2 2 | 13 | | 0.767736 | | 3 1 | 4 2 | 15 | | 0.194555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4132 % Double Excitation Contribution : 8.5868 % ||T1||/||T2|| : 3.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191220 Printed all double excitations greater than 0.058607 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= 0.343698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180365 4.907969 2 0.267845 7.288424 3 0.343698 9.352496 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 -7.683959952895620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9800 % Double Excitation Contribution : 9.0200 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.790834 | | 3 1 | 2 2 | 13 | | -0.504033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6843 % Double Excitation Contribution : 8.3157 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.532201 | | 3 1 | 2 2 | 13 | | 0.767736 | | 3 1 | 4 2 | 15 | | 0.194555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4132 % Double Excitation Contribution : 8.5868 % ||T1||/||T2|| : 3.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191220 Printed all double excitations greater than 0.058607 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= 0.267845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180367 4.908042 2 0.267847 7.288478 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.759811202553976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9801 % Double Excitation Contribution : 9.0199 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.790842 | | 3 1 | 2 2 | 13 | | -0.504021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6842 % Double Excitation Contribution : 8.3158 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.532189 | | 3 1 | 2 2 | 13 | | 0.767744 | | 3 1 | 4 2 | 15 | | 0.194556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075818 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071540 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067690 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087197 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098623 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098551 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087595 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180370 4.908125 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.847287590979402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9801 % Double Excitation Contribution : 9.0199 % ||T1||/||T2|| : 3.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.790842 | | 3 1 | 2 2 | 13 | | -0.504021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060066 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.325210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640476687 4.4639641413 2 0.2604712307 7.0877827354 3 0.3251915905 8.8489133110 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863610190967109 @@ 3 2 -7.767186628908365 @@ 3 3 -7.702466269148996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.737827 | | 3 1 | 2 2 | 13 | | -0.581064 | | 3 1 | 3 2 | 14 | | 0.265558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9968 % Double Excitation Contribution (+/-): 0.0052 % / 1.9980 % ||T1||/||T2|| : 6.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.649314 | | 3 1 | 2 2 | 13 | | 0.683009 | | 3 1 | 3 2 | 14 | | -0.202807 | | 3 1 | 4 2 | 15 | | 0.210729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1350 % Double Excitation Contribution (+/-): 0.0053 % / 1.8597 % ||T1||/||T2|| : 7.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.323754 | | 3 1 | 3 2 | 14 | | 0.922274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027313 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= 0.325192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164048 4.463964 2 0.260471 7.087783 3 0.325192 8.848913 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 -7.702466269646965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.737827 | | 3 1 | 2 2 | 13 | | -0.581064 | | 3 1 | 3 2 | 14 | | 0.265558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9968 % Double Excitation Contribution (+/-): 0.0052 % / 1.9980 % ||T1||/||T2|| : 6.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.649314 | | 3 1 | 2 2 | 13 | | 0.683009 | | 3 1 | 3 2 | 14 | | -0.202807 | | 3 1 | 4 2 | 15 | | 0.210729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1350 % Double Excitation Contribution (+/-): 0.0053 % / 1.8597 % ||T1||/||T2|| : 7.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.323754 | | 3 1 | 3 2 | 14 | | 0.922274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027313 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= 0.260471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164047 4.463933 2 0.260470 7.087741 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.767188161255596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.737831 | | 3 1 | 2 2 | 13 | | -0.581060 | | 3 1 | 3 2 | 14 | | 0.265557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9968 % Double Excitation Contribution (+/-): 0.0052 % / 1.9980 % ||T1||/||T2|| : 6.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.649309 | | 3 1 | 2 2 | 13 | | 0.683012 | | 3 1 | 3 2 | 14 | | -0.202809 | | 3 1 | 4 2 | 15 | | 0.210730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045404 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035739 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028307 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164045 4.463889 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.863612953330660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution (+/-): 0.0068 % / 1.5926 % ||T1||/||T2|| : 7.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.737831 | | 3 1 | 2 2 | 13 | | -0.581060 | | 3 1 | 3 2 | 14 | | 0.265557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025294 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.713449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3399689988 9.2510270467 2 0.5865038067 15.9595804251 3 0.7092673185 19.3001455112 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.687688860821083 @@ 4 2 -7.441154052936163 @@ 4 3 -7.318390541155550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1994 % Double Excitation Contribution : 8.8006 % ||T1||/||T2|| : 3.2191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104149 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125807 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113364 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112785 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.190997 Printed all double excitations greater than 0.059332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9551 % Double Excitation Contribution : 98.0449 % ||T1||/||T2|| : 0.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.043283 | | 4 1 | 3 2 | 7 | | -0.130272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346821 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371956 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257563 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371956 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344456 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249971 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257563 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8900 Printed all single excitations greater than 0.027965 Printed all double excitations greater than 0.198035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7355 % Double Excitation Contribution : 94.2645 % ||T1||/||T2|| : 0.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.086481 | | 4 1 | 3 2 | 7 | | 0.220340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.501164 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.470320 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263299 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8167 Printed all single excitations greater than 0.047898 Printed all double excitations greater than 0.194180 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= 0.709267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339969 9.251030 2 0.586508 15.959706 3 0.709272 19.300266 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.318386114045480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1994 % Double Excitation Contribution : 8.8006 % ||T1||/||T2|| : 3.2191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104149 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125807 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113364 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112785 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.190997 Printed all double excitations greater than 0.059332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9551 % Double Excitation Contribution : 98.0449 % ||T1||/||T2|| : 0.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.043283 | | 4 1 | 3 2 | 7 | | -0.130273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346819 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371956 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257562 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371956 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344458 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249972 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257563 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8900 Printed all single excitations greater than 0.027965 Printed all double excitations greater than 0.198035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7355 % Double Excitation Contribution : 94.2645 % ||T1||/||T2|| : 0.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.086481 | | 4 1 | 3 2 | 7 | | 0.220340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.501165 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.470319 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263298 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8167 Printed all single excitations greater than 0.047898 Printed all double excitations greater than 0.194180 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= 0.586508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339972 9.251116 2 0.586639 15.963270 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= 0.586639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339972 9.251116 2 0.586639 15.963266 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.441018597999398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1995 % Double Excitation Contribution : 8.8005 % ||T1||/||T2|| : 3.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104152 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125809 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113366 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112786 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.190997 Printed all double excitations greater than 0.059331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9559 % Double Excitation Contribution : 98.0441 % ||T1||/||T2|| : 0.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.043266 | | 4 1 | 3 2 | 7 | | -0.130305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346794 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371933 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257592 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371933 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344442 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249986 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257592 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8900 Printed all single excitations greater than 0.027971 Printed all double excitations greater than 0.198034 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339979 9.251295 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.687679027162974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2071 % Double Excitation Contribution : 8.7929 % ||T1||/||T2|| : 3.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104067 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125733 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113309 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112744 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059306 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.697597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3398412672 9.2475512930 2 0.5783700408 15.7382493950 3 0.6931370623 18.8612189115 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.687816592421276 @@ 4 2 -7.449287818877522 @@ 4 3 -7.334520797386853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.0048 % / 2.0723 % ||T1||/||T2|| : 6.8661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0103 % / 99.9897 % ||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 2 2 | 12 12 | (-) 254 | -0.348461 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376969 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267796 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376969 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360082 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266340 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267796 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 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 : 18.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7223 % Double Excitation Contribution (+/-): 0.0060 % / 99.2717 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.018679 | | 4 1 | 2 2 | 6 | | 0.060624 | | 4 1 | 3 2 | 7 | | 0.056533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.515929 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.330244 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.276822 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.515929 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.330244 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.276822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.016997 Printed all double excitations greater than 0.199276 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= 0.693137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339841 9.247547 2 0.578375 15.738387 3 0.693142 18.861354 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.334515816977700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.0048 % / 2.0723 % ||T1||/||T2|| : 6.8661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0103 % / 99.9897 % ||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 2 2 | 12 12 | (-) 254 | -0.348461 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376969 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267796 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376969 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360082 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266340 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267796 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 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 : 18.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7223 % Double Excitation Contribution (+/-): 0.0060 % / 99.2717 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.018679 | | 4 1 | 2 2 | 6 | | 0.060624 | | 4 1 | 3 2 | 7 | | 0.056533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.515929 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.330244 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.276822 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.515929 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.330244 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.276822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.016997 Printed all double excitations greater than 0.199276 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= 0.578375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339837 9.247445 2 0.578501 15.741816 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= 0.578501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339837 9.247445 2 0.578501 15.741812 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.449156890746742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.0048 % / 2.0723 % ||T1||/||T2|| : 6.8661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0103 % / 99.9897 % ||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 2 2 | 12 12 | (-) 254 | -0.348443 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376947 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267828 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376947 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360064 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266355 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267828 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 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= 0.339837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339843 9.247593 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.687815066344372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9246 % Double Excitation Contribution (+/-): 0.0048 % / 2.0706 % ||T1||/||T2|| : 6.8690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052856 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064147 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056908 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057726 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064332 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028812 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9729721911 Total MP2 energy: -8.0169417060 Total CC2 energy: -8.0170576840 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1519203 | 4.13396 | 33342.661 | 96.20 | | ^1A1 | 2 | 0.2475792 | 6.73697 | 54337.352 | 96.40 | | ^1A1 | 3 | 0.2685713 | 7.30820 | 58944.580 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1339739 | 3.64561 | 29403.863 | 99.48 | | ^3A1 | 2 | 0.2234948 | 6.08160 | 49051.434 | 99.32 | | ^3A1 | 3 | 0.2673062 | 7.27377 | 58666.925 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1884622 | 5.12832 | 41362.675 | 95.55 | | ^1B1 | 2 | 0.2740074 | 7.45612 | 60137.678 | 95.71 | | ^1B1 | 3 | 0.3525644 | 9.59377 | 77378.944 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1690896 | 4.60116 | 37110.869 | 99.44 | | ^3B1 | 2 | 0.2653004 | 7.21919 | 58226.708 | 99.01 | | ^3B1 | 3 | 0.3312885 | 9.01482 | 72709.425 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1884622 | 5.12832 | 41362.675 | 95.55 | | ^1B2 | 2 | 0.2740074 | 7.45612 | 60137.678 | 95.71 | | ^1B2 | 3 | 0.3525644 | 9.59377 | 77378.944 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1690896 | 4.60116 | 37110.869 | 99.44 | | ^3B2 | 2 | 0.2653004 | 7.21919 | 58226.708 | 99.01 | | ^3B2 | 3 | 0.3312885 | 9.01482 | 72709.425 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3474847 | 9.45554 | 76264.070 | 95.60 | | ^1A2 | 2 | 0.7020337 | 19.10331 | 154078.594 | 0.06 | | ^1A2 | 3 | 0.7841685 | 21.33831 | 172105.095 | 54.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3480114 | 9.46987 | 76379.675 | 99.22 | | ^3A2 | 2 | 0.7018182 | 19.09744 | 154031.285 | 0.00 | | ^3A2 | 3 | 0.7876838 | 21.43397 | 172876.613 | 87.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8651373427 2 ^1A1 -7.7694784896 3 ^1A1 -7.7484864133 1 ^3A1 -7.8830838255 2 ^3A1 -7.7935629023 3 ^3A1 -7.7497515017 1 ^1B1 -7.8285954669 2 ^1B1 -7.7430502613 3 ^1B1 -7.6644932683 1 ^3B1 -7.8479681195 2 ^3B1 -7.7517572778 3 ^3B1 -7.6857691644 1 ^1B2 -7.8285954669 2 ^1B2 -7.7430502613 3 ^1B2 -7.6644932683 1 ^3B2 -7.8479681195 2 ^3B2 -7.7517572778 3 ^3B2 -7.6857691644 1 ^1A2 -7.6695730092 2 ^1A2 -7.3150239468 3 ^1A2 -7.2328891633 1 ^3A2 -7.6690462733 2 ^3A2 -7.3152395022 3 ^3A2 -7.2293738721 Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0170576840 Total CCSD energy: -8.0275559150 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1437736 | 3.91228 | 31554.654 | 91.57 | | ^1A1 | 2 | 0.2401015 | 6.53349 | 52696.185 | 92.16 | | ^1A1 | 3 | 0.2632098 | 7.16230 | 57767.876 | 92.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1310093 | 3.56495 | 28753.228 | 98.77 | | ^3A1 | 2 | 0.2203042 | 5.99478 | 48351.184 | 98.50 | | ^3A1 | 3 | 0.2619011 | 7.12669 | 57480.636 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1804893 | 4.91137 | 39612.833 | 91.10 | | ^1B1 | 2 | 0.2679245 | 7.29060 | 58802.640 | 91.79 | | ^1B1 | 3 | 0.3437330 | 9.35345 | 75440.674 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1640895 | 4.46510 | 36013.476 | 98.42 | | ^3B1 | 2 | 0.2605044 | 7.08868 | 57174.101 | 98.02 | | ^3B1 | 3 | 0.3252099 | 8.84941 | 71375.329 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1804893 | 4.91137 | 39612.833 | 91.10 | | ^1B2 | 2 | 0.2679245 | 7.29060 | 58802.640 | 91.79 | | ^1B2 | 3 | 0.3437330 | 9.35345 | 75440.674 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1640895 | 4.46510 | 36013.476 | 98.42 | | ^3B2 | 2 | 0.2605044 | 7.08868 | 57174.101 | 98.02 | | ^3B2 | 3 | 0.3252099 | 8.84941 | 71375.329 | 98.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3400278 | 9.25263 | 74627.483 | 91.31 | | ^1A2 | 2 | 0.5909194 | 16.07973 | 129691.809 | 2.06 | | ^1A2 | 3 | 0.7134489 | 19.41393 | 156583.924 | 6.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3398566 | 9.24797 | 74589.904 | 97.95 | | ^3A2 | 2 | 0.5829224 | 15.86213 | 127936.684 | 0.00 | | ^3A2 | 3 | 0.6975975 | 18.98259 | 153104.947 | 0.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8837823332 2 ^1A1 -7.7874544276 3 ^1A1 -7.7643461039 1 ^3A1 -7.8965465665 2 ^3A1 -7.8072517095 3 ^3A1 -7.7656548631 1 ^1B1 -7.8470665663 2 ^1B1 -7.7596313710 3 ^1B1 -7.6838229081 1 ^3B1 -7.8634664433 2 ^3B1 -7.7670515409 3 ^3B1 -7.7023459853 1 ^1B2 -7.8470665663 2 ^1B2 -7.7596313710 3 ^1B2 -7.6838229081 1 ^3B2 -7.8634664433 2 ^3B2 -7.7670515409 3 ^3B2 -7.7023459853 1 ^1A2 -7.6875280805 2 ^1A2 -7.4366365461 3 ^1A2 -7.3141070573 1 ^3A2 -7.6876993042 2 ^3A2 -7.4446334848 3 ^3A2 -7.3299584408 Total SCF energy: -7.9729721911 Total RSTAR energy: -8.0275559150 Total CC3 energy: -8.0276578597 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1435326 | 3.90572 | 31501.766 | 91.41 | | ^1A1 | 2 | 0.2400707 | 6.53266 | 52689.428 | 92.08 | | ^1A1 | 3 | 0.2631227 | 7.15993 | 57748.755 | 92.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1310024 | 3.56476 | 28751.701 | 98.75 | | ^3A1 | 2 | 0.2203263 | 5.99538 | 48356.035 | 98.48 | | ^3A1 | 3 | 0.2618451 | 7.12517 | 57468.366 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1803703 | 4.90812 | 39586.698 | 90.98 | | ^1B1 | 2 | 0.2678467 | 7.28848 | 58785.546 | 91.68 | | ^1B1 | 3 | 0.3436979 | 9.35250 | 75432.971 | 91.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1640449 | 4.46389 | 36003.695 | 98.40 | | ^3B1 | 2 | 0.2604697 | 7.08774 | 57166.491 | 98.00 | | ^3B1 | 3 | 0.3251916 | 8.84891 | 71371.304 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1803703 | 4.90812 | 39586.698 | 90.98 | | ^1B2 | 2 | 0.2678467 | 7.28848 | 58785.546 | 91.68 | | ^1B2 | 3 | 0.3436979 | 9.35250 | 75432.971 | 91.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1640449 | 4.46389 | 36003.695 | 98.40 | | ^3B2 | 2 | 0.2604697 | 7.08774 | 57166.491 | 98.00 | | ^3B2 | 3 | 0.3251916 | 8.84891 | 71371.304 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3399788 | 9.25129 | 74616.728 | 91.21 | | ^1A2 | 2 | 0.5866393 | 15.96327 | 128752.435 | 1.96 | | ^1A2 | 3 | 0.7092717 | 19.30027 | 155667.153 | 5.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3398428 | 9.24759 | 74586.871 | 97.92 | | ^3A2 | 2 | 0.5785010 | 15.74181 | 126966.286 | 0.00 | | ^3A2 | 3 | 0.6931420 | 18.86135 | 152127.093 | 0.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8841252523 2 ^1A1 -7.7875871604 3 ^1A1 -7.7645351685 1 ^3A1 -7.8966554692 2 ^3A1 -7.8073315519 3 ^3A1 -7.7658127173 1 ^1B1 -7.8472875910 2 ^1B1 -7.7598112026 3 ^1B1 -7.6839599529 1 ^3B1 -7.8636129533 2 ^3B1 -7.7671881613 3 ^3B1 -7.7024662696 1 ^1B2 -7.8472875910 2 ^1B2 -7.7598112026 3 ^1B2 -7.6839599529 1 ^3B2 -7.8636129533 2 ^3B2 -7.7671881613 3 ^3B2 -7.7024662696 1 ^1A2 -7.6876790272 2 ^1A2 -7.4410185980 3 ^1A2 -7.3183861140 1 ^3A2 -7.6878150663 2 ^3A2 -7.4491568907 3 ^3A2 -7.3345158170 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 610.886 104.670 Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 12 seconds Total wall time used in DALTON: 1 minute 45 seconds Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare076.cluster