************************************************************************ *************** 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 17:25:53 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 -0.26376836 Isotope 1 1 : 0.00000000 0.00000000 1.83623164 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 -0.2637683625 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.088264 0.000000 1.000000 0.000000 IC 1.088264 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 464390.20 MHz ( 15.490390 cm-1) @ Nuclear repulsion energy : 1.428571428571 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 1.04492655 2.65593820 8.85925623 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.06 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 -2.507868 -0.567585 -0.162624 -0.065923 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 17:25:53 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.11 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.89809729381 7.21D-01 -7.90D+00 2 0 0 0 Virial theorem: -V/T = 1.929936 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.92747018167 1.46D-01 -2.94D-02 2 0 0 0 Virial theorem: -V/T = 1.955117 @ MULPOP Li 0.22; H -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.93025560167 3.29D-02 -2.79D-03 2 0 0 0 Virial theorem: -V/T = 1.958532 @ MULPOP Li 0.12; H -0.12; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.93058588404 8.44D-03 -3.30D-04 2 0 0 0 Virial theorem: -V/T = 1.959073 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 5 -7.93062478475 1.79D-03 -3.89D-05 2 0 0 0 Virial theorem: -V/T = 1.959182 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 6 -7.93062678339 3.03D-04 -2.00D-06 2 0 0 0 Virial theorem: -V/T = 1.959223 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 7 -7.93062683060 2.44D-05 -4.72D-08 2 0 0 0 Virial theorem: -V/T = 1.959233 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 8 -7.93062683078 2.81D-06 -1.84D-10 2 0 0 0 Virial theorem: -V/T = 1.959233 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 9 -7.93062683078 4.70D-07 -2.95D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.930626830782 4.70D-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 -2.42007829 -0.32134654 0.00593441 0.06676793 0.10830576 0.20625225 0.23490295 0.26045712 0.38778534 0.50601160 0.63384104 0.73484551 0.78662423 0.80474832 1.01843505 1.33393371 1.40086052 1.90081435 2.85734708 3.76483499 4.16718114 4.73954141 2 B1 0.03689249 0.12776656 0.23856197 0.37714330 0.73010702 0.73139698 0.76651179 0.95588171 1.57369166 3.75416864 4.61759034 3 B2 0.03689249 0.12776656 0.23856197 0.37714330 0.73010702 0.73139698 0.76651179 0.95588171 1.57369166 3.75416864 4.61759034 4 A2 0.23490295 0.73484551 0.78662423 3.76483499 E(LUMO) : 0.00593441 au (symmetry 1) - E(HOMO) : -0.32134654 au (symmetry 1) ------------------------------------------ gap : 0.32728095 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.204 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.930626830782 @ Nuclear repulsion: 1.428571428571 @ Electronic energy: -9.359198259353 @ Final gradient norm: 0.000000469961 Date and time (Linux) : Wed Oct 9 17:25:53 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 0.9894 -0.0121 -0.0265 0.0086 -0.0533 -0.0920 0.0000 2 Li :s -0.0338 0.9741 0.1242 0.0298 -0.8992 -0.7104 0.0000 3 Li :s -0.0302 -0.1589 -0.3207 1.3641 -1.0046 0.0172 0.0000 4 Li :s 0.0155 -0.4192 1.1374 -0.9831 2.8597 1.0073 -0.0000 5 Li :pz -0.1388 1.0916 -0.3384 0.3630 0.8071 0.3086 0.0000 6 Li :pz 0.0682 -0.4745 0.1343 1.3220 0.3619 -0.7752 -0.0000 7 Li :pz 0.0541 -0.4151 -0.4148 -1.5602 -0.7380 0.2884 -0.0000 8 Li :dxx 0.0061 -0.0213 0.0233 0.0067 0.0341 0.1538 0.1245 9 Li :dyy 0.0061 -0.0213 0.0233 0.0067 0.0341 0.1538 -0.1245 10 Li :dzz -0.0030 0.0256 0.0203 -0.0414 0.1055 -0.0476 -0.0000 11 Li :dxx 0.0045 -0.0242 -0.0835 -0.0368 -0.2857 -0.4112 -0.5838 12 Li :dyy 0.0045 -0.0242 -0.0835 -0.0368 -0.2857 -0.4112 0.5838 13 Li :dzz 0.0042 -0.0130 -0.0184 0.2983 -0.4229 0.6192 0.0000 14 Li :fxxz 0.0030 -0.0101 -0.0011 -0.0086 -0.0248 0.0929 0.0237 15 Li :fyyz 0.0030 -0.0101 -0.0011 -0.0086 -0.0248 0.0929 -0.0237 16 Li :fzzz 0.0005 0.0017 0.0014 0.0049 -0.0141 0.0870 -0.0000 17 H :s 0.0268 0.8386 -0.1148 0.0859 0.0500 0.2836 -0.0000 18 H :s 0.0248 -0.1979 0.0031 0.2169 -0.2131 0.0120 0.0000 19 H :s 0.0019 -0.1063 -0.1284 -1.4044 -0.0381 -0.9238 -0.0000 21 H :pz -0.0074 -0.0107 0.0053 -0.0174 0.0683 -0.1153 0.0000 24 H :dzz -0.0003 0.0062 -0.0002 -0.0074 0.0012 0.0161 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0278 0.1153 -0.1116 0.1456 0.0000 2 Li :s -0.1531 -0.5821 -0.2125 0.5033 0.0000 3 Li :s 5.8647 0.7593 8.5375 2.5213 0.0000 4 Li :s -0.5275 -1.8118 0.2735 -0.6292 -0.0000 5 Li :pz -0.4718 0.1109 4.3280 1.5163 0.0000 6 Li :pz 4.7396 -0.2069 0.8848 0.8257 -0.0000 7 Li :pz -0.8803 0.0775 -1.9083 -0.8874 -0.0000 8 Li :dxx 0.0826 -0.0922 0.2065 -0.5013 0.6053 9 Li :dyy 0.0826 -0.0922 0.2065 -0.5013 -0.6053 10 Li :dzz -0.1202 -0.4267 -0.0806 0.3953 -0.0000 11 Li :dxx -0.3356 0.6799 -0.6451 0.2074 -0.3887 12 Li :dyy -0.3356 0.6799 -0.6451 0.2074 0.3887 13 Li :dzz 1.2977 1.0348 1.2122 -0.0847 0.0000 14 Li :fxxz 0.0474 0.1283 0.3890 -0.0394 -0.2805 15 Li :fyyz 0.0474 0.1283 0.3890 -0.0394 0.2805 16 Li :fzzz 0.0732 0.0802 0.3178 -0.1377 0.0000 17 H :s -0.6753 -0.3659 -0.3385 0.0689 -0.0000 18 H :s 1.0562 0.8437 1.4405 0.7985 0.0000 19 H :s -7.2736 -0.9831 -11.5473 -3.1571 -0.0000 20 H :pz 0.0023 0.0185 -0.0275 -0.0273 -0.0000 21 H :pz -0.0228 -0.1755 -0.0802 0.3094 0.0000 22 H :dxx -0.0331 -0.0180 -0.0403 -0.0438 0.0040 23 H :dyy -0.0331 -0.0180 -0.0403 -0.0438 -0.0040 24 H :dzz -0.0344 -0.0138 -0.0397 -0.0548 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3537 -0.3042 0.1514 -3.5951 -0.5356 0.9341 0.0000 2 Li :px -0.4943 -1.6139 0.1121 4.0520 0.2761 -0.6081 -0.0000 3 Li :px 1.0163 1.2442 -0.1298 0.6196 0.2096 -0.3276 0.0000 4 Li :dxz 0.0257 -0.0177 -0.3162 0.0879 0.2082 1.5953 -0.0000 5 Li :dxz -0.0918 0.1863 1.1575 0.0036 -0.3058 -0.8879 0.0000 6 Li :fxxx 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 -0.2041 7 Li :fxyy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 0.6124 8 Li :fxzz 0.0212 0.0521 -0.0714 -0.2129 -0.7049 0.2930 0.0000 9 H :px 0.0022 -0.0024 -0.0001 -0.0097 -0.0367 0.0410 -0.0000 10 H :px -0.0049 -0.0081 0.1113 -0.0025 0.4051 -0.3325 0.0000 11 H :dxz 0.0002 -0.0025 -0.0125 0.0088 -0.0074 0.0249 0.0000 Orbital 8 9 10 1 Li :px -5.5521 -5.1492 2.0670 2 Li :px 1.4202 2.8889 -0.9312 3 Li :px 2.5531 1.9282 -0.8338 4 Li :dxz 0.1403 -1.6147 0.2659 5 Li :dxz -0.0186 0.2970 -0.1840 6 Li :fxxx 0.4249 0.1351 -0.0788 7 Li :fxyy 0.4249 0.1351 -0.0788 8 Li :fxzz 0.4694 -0.5766 -0.0943 9 H :px 0.0146 -0.1425 -0.3843 10 H :px -0.1856 2.4490 0.0445 11 H :dxz -0.0070 -0.0168 1.0005 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3537 -0.3042 0.1514 -3.5951 -0.5356 0.9341 -0.0000 2 Li :py -0.4943 -1.6139 0.1121 4.0520 0.2761 -0.6081 -0.0000 3 Li :py 1.0163 1.2442 -0.1298 0.6196 0.2096 -0.3276 0.0000 4 Li :dyz 0.0257 -0.0177 -0.3162 0.0879 0.2082 1.5953 -0.0000 5 Li :dyz -0.0918 0.1863 1.1575 0.0036 -0.3058 -0.8879 -0.0000 6 Li :fxxy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 0.6124 7 Li :fyyy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 -0.2041 8 Li :fyzz 0.0212 0.0521 -0.0714 -0.2129 -0.7049 0.2930 0.0000 9 H :py 0.0022 -0.0024 -0.0001 -0.0097 -0.0367 0.0410 -0.0000 10 H :py -0.0049 -0.0081 0.1113 -0.0025 0.4051 -0.3325 0.0000 11 H :dyz 0.0002 -0.0025 -0.0125 0.0088 -0.0074 0.0249 0.0000 Orbital 8 9 10 1 Li :py -5.5521 -5.1492 2.0670 2 Li :py 1.4202 2.8889 -0.9312 3 Li :py 2.5531 1.9282 -0.8338 4 Li :dyz 0.1403 -1.6147 0.2659 5 Li :dyz -0.0186 0.2970 -0.1840 6 Li :fxxy 0.4249 0.1351 -0.0788 7 Li :fyyy 0.4249 0.1351 -0.0788 8 Li :fyzz 0.4694 -0.5766 -0.0943 9 H :py 0.0146 -0.1425 -0.3843 10 H :py -0.1856 2.4490 0.0445 11 H :dyz -0.0070 -0.0168 1.0005 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2490 -1.2106 -0.8109 -0.2210 2 Li :dxy 1.1675 0.7774 0.4630 0.0875 3 Li :fxyz -0.0473 0.5609 -0.8335 -0.2161 4 H :dxy 0.0058 -0.0079 0.0260 1.0429 Total CPU time used in SIRIUS : 0.30 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 17:25:53 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4201 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.9593719911373846 Iter. 1: Coupled cluster CC2 energy : -7.9593699951795056 Iter. 2: Coupled cluster CC2 energy : -7.9594300452514215 Iter. 3: Coupled cluster CC2 energy : -7.9594321917492827 Iter. 4: Coupled cluster CC2 energy : -7.9594311832788769 Iter. 5: Coupled cluster CC2 energy : -7.9594315646169393 Iter. 6: Coupled cluster CC2 energy : -7.9594315828143634 Iter. 7: Coupled cluster CC2 energy : -7.9594315781290605 CC2 energy converged to within 0.10D-07 is -7.959431578129 Final 2-norm of the CC vector function: 1.22220454D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9306268308 Total MP2 energy: -7.9593719911 Total CC2 energy: -7.9594315781 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1560177232 4.2454582106 2 0.2507292131 6.8226889513 3 0.2733714381 7.4388152345 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.803413854891396 @@ 1 2 -7.708702364993447 @@ 1 3 -7.686060140016414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4190 % Double Excitation Contribution : 3.5810 % ||T1||/||T2|| : 5.1890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887964 | | 1 1 | 2 1 | 2 | | -0.203728 | | 1 1 | 3 1 | 3 | | -0.337712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072968 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093868 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.072186 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065881 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.060731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2540 % Double Excitation Contribution : 3.7460 % ||T1||/||T2|| : 5.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.904048 | | 1 1 | 3 1 | 3 | | -0.345149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054768 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.049282 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057299 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.089891 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9773 % Double Excitation Contribution : 4.0227 % ||T1||/||T2|| : 4.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.401562 | | 1 1 | 2 1 | 2 | | 0.275201 | | 1 1 | 3 1 | 3 | | 0.828227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044272 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.078638 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.041135 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.079482 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.066655 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070387 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.060933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040114 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1374918745 3.7413442238 2 0.2269738517 6.1762726830 3 0.2726249605 7.4185025450 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.821939703589600 @@ 1 2 -7.732457726475539 @@ 1 3 -7.686806617643732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5107 % Double Excitation Contribution (+/-): 0.0000 % / 0.4893 % ||T1||/||T2|| : 14.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.840036 | | 1 1 | 2 1 | 2 | | -0.359353 | | 1 1 | 3 1 | 3 | | -0.274410 | | 1 1 | 4 1 | 4 | | -0.211061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025554 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028021 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028377 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014272 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3024 % Double Excitation Contribution (+/-): 0.0000 % / 0.6976 % ||T1||/||T2|| : 11.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.296937 | | 1 1 | 2 1 | 2 | | 0.791767 | | 1 1 | 3 1 | 3 | | -0.387664 | | 1 1 | 6 1 | 6 | | -0.295667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045124 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017424 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.018678 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022137 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028561 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9840 % Double Excitation Contribution (+/-): 0.0000 % / 1.0160 % ||T1||/||T2|| : 9.8703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.426568 | | 1 1 | 2 1 | 2 | | 0.224257 | | 1 1 | 3 1 | 3 | | 0.838165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039859 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029819 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024344 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.026525 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040371 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032469 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033197 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020160 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1931637908 5.2562541269 2 0.2790879118 7.5943683953 3 0.3575314778 9.7289264092 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.766267787329642 @@ 2 2 -7.680343666365978 @@ 2 3 -7.601900100341012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6727 % Double Excitation Contribution : 4.3273 % ||T1||/||T2|| : 4.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.811671 | | 2 1 | 2 1 | 2 | | -0.519169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074248 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084179 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070701 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069960 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.059522 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047088 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043718 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7529 % Double Excitation Contribution : 4.2471 % ||T1||/||T2|| : 4.7482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.538020 | | 2 1 | 2 1 | 2 | | 0.788120 | | 2 1 | 4 1 | 4 | | 0.203106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051714 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071058 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.058546 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.063632 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070713 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.067539 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062760 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.061424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1843 % Double Excitation Contribution : 3.8157 % ||T1||/||T2|| : 5.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060016 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083796 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064707 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.092477 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042935 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039067 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1708703373 4.6496183987 2 0.2688137710 7.3147948043 3 0.3387657859 9.2182859575 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.788561240817806 @@ 2 2 -7.690617807104171 @@ 2 3 -7.620665792220898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4746 % Double Excitation Contribution (+/-): 0.0000 % / 0.5254 % ||T1||/||T2|| : 13.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.710755 | | 2 1 | 2 1 | 2 | | -0.608911 | | 2 1 | 3 1 | 3 | | 0.273041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022056 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028780 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022284 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026964 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023037 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016062 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015824 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.0000 % / 0.9981 % ||T1||/||T2|| : 9.9595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.688407 | | 2 1 | 2 1 | 2 | | 0.645146 | | 2 1 | 3 1 | 3 | | -0.205876 | | 2 1 | 4 1 | 4 | | 0.223569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032414 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040947 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030551 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.037127 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027293 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023607 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029307 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020366 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.0000 % / 0.7412 % ||T1||/||T2|| : 11.5721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.351776 | | 2 1 | 3 1 | 3 | | 0.918693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020367 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017953 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019874 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032018 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035236 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029083 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.028960 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1931637908 5.2562541269 2 0.2790879118 7.5943683953 3 0.3575314778 9.7289264092 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.766267787329642 @@ 3 2 -7.680343666365977 @@ 3 3 -7.601900100341013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6727 % Double Excitation Contribution : 4.3273 % ||T1||/||T2|| : 4.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.811671 | | 3 1 | 2 1 | 2 | | -0.519169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074248 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084179 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070701 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069960 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.059522 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047088 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043718 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7529 % Double Excitation Contribution : 4.2471 % ||T1||/||T2|| : 4.7482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.538020 | | 3 1 | 2 1 | 2 | | 0.788120 | | 3 1 | 4 1 | 4 | | 0.203106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051714 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071058 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.058546 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.063632 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070713 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.067539 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062760 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.061424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1843 % Double Excitation Contribution : 3.8157 % ||T1||/||T2|| : 5.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060016 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083796 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064707 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.092477 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042935 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039067 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1708703373 4.6496183987 2 0.2688137710 7.3147948043 3 0.3387657859 9.2182859575 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.788561240817805 @@ 3 2 -7.690617807104168 @@ 3 3 -7.620665792220898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4746 % Double Excitation Contribution (+/-): 0.0000 % / 0.5254 % ||T1||/||T2|| : 13.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.710755 | | 3 1 | 2 1 | 2 | | -0.608911 | | 3 1 | 3 1 | 3 | | 0.273041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022056 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028780 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022284 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026964 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023037 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016062 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015824 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.0000 % / 0.9981 % ||T1||/||T2|| : 9.9595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.688407 | | 3 1 | 2 1 | 2 | | 0.645146 | | 3 1 | 3 1 | 3 | | -0.205876 | | 3 1 | 4 1 | 4 | | 0.223569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032414 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040947 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030551 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.037127 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027293 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023607 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029307 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020366 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.0000 % / 0.7412 % ||T1||/||T2|| : 11.5721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.351776 | | 3 1 | 3 1 | 3 | | 0.918693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020367 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017953 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019874 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032018 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035236 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029083 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.028960 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3522343462 9.5847841267 2 0.7166672093 19.5015067817 3 0.7889115209 21.4673745032 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.607197231916153 @@ 4 2 -7.242764368876355 @@ 4 3 -7.170520057216900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6540 % Double Excitation Contribution : 4.3460 % ||T1||/||T2|| : 4.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.974428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.079432 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090733 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.084066 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.078828 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.068313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0536 % Double Excitation Contribution : 99.9464 % ||T1||/||T2|| : 0.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.022379 | | 4 1 | 3 1 | 3 | | 0.005138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004632 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8640 % Double Excitation Contribution : 17.1360 % ||T1||/||T2|| : 2.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.650782 | | 4 1 | 3 1 | 3 | | 0.630797 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.229359 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.229392 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.119714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.182059 Printed all double excitations greater than 0.082791 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3526999465 9.5974537561 2 0.7164780702 19.4963600461 3 0.7884849622 21.4557672495 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.606731631590241 @@ 4 2 -7.242953507933631 @@ 4 3 -7.170946615956029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2250 % Double Excitation Contribution (+/-): 0.0000 % / 0.7750 % ||T1||/||T2|| : 11.3155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.991379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033512 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041055 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034068 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038104 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.034120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8449 % Double Excitation Contribution (+/-): 0.0000 % / 1.1551 % ||T1||/||T2|| : 9.2505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.580413 | | 4 1 | 3 1 | 3 | | -0.803151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048986 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.048993 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.027430 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.024758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021495 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.9594315781290605 Iter. 1: Coupled cluster CCSD energy : -7.9649834045582271 Iter. 2: Coupled cluster CCSD energy : -7.9676687319795523 Iter. 3: Coupled cluster CCSD energy : -7.9677394356407483 Iter. 4: Coupled cluster CCSD energy : -7.9677765708196970 Iter. 5: Coupled cluster CCSD energy : -7.9677737618658764 Iter. 6: Coupled cluster CCSD energy : -7.9677744837905200 Iter. 7: Coupled cluster CCSD energy : -7.9677766995620871 Iter. 8: Coupled cluster CCSD energy : -7.9677770163964663 Iter. 9: Coupled cluster CCSD energy : -7.9677769081318317 Iter. 10: Coupled cluster CCSD energy : -7.9677768625744774 Iter. 11: Coupled cluster CCSD energy : -7.9677768526846968 CCSD energy converged to within 0.10D-07 is -7.967776852685 Final 2-norm of the CC vector function: 8.68009205D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9594315781 Total CCSD energy: -7.9677768527 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475970560 4.0163201990 2 0.2427531799 6.6056500472 3 0.2677992618 7.2871886027 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.820179796688457 @@ 1 2 -7.725023672755724 @@ 1 3 -7.699977590932519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5982 % Double Excitation Contribution : 8.4018 % ||T1||/||T2|| : 3.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860896 | | 1 1 | 2 1 | 2 | | -0.209322 | | 1 1 | 3 1 | 3 | | -0.331545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8523 % Double Excitation Contribution : 8.1477 % ||T1||/||T2|| : 3.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873224 | | 1 1 | 3 1 | 3 | | -0.355029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2203 % Double Excitation Contribution : 7.7797 % ||T1||/||T2|| : 3.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.406153 | | 1 1 | 2 1 | 2 | | 0.280852 | | 1 1 | 3 1 | 3 | | 0.800839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084460 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058256 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102812 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092266 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.105930 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.102181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055784 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1349113859 3.6711255567 2 0.2232633365 6.0753044296 3 0.2668894014 7.2624300436 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.832865466761615 @@ 1 2 -7.744513516181282 @@ 1 3 -7.700887451265935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.0000 % / 1.2014 % ||T1||/||T2|| : 9.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847772 | | 1 1 | 2 1 | 2 | | -0.336024 | | 1 1 | 3 1 | 3 | | -0.288608 | | 1 1 | 4 1 | 4 | | -0.198960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.0000 % / 1.5758 % ||T1||/||T2|| : 7.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.243140 | | 1 1 | 2 1 | 2 | | 0.807765 | | 1 1 | 3 1 | 3 | | -0.388601 | | 1 1 | 6 1 | 6 | | -0.290718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9064 % Double Excitation Contribution (+/-): 0.0000 % / 2.0936 % ||T1||/||T2|| : 6.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.431198 | | 1 1 | 2 1 | 2 | | 0.242373 | | 1 1 | 3 1 | 3 | | 0.825053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042902 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042994 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031857 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036583 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030549 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051497 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046020 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053471 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847775596 5.0280531673 2 0.2727538025 7.4220085146 3 0.3480433951 9.4707425461 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.782999293097469 @@ 2 2 -7.695023050183826 @@ 2 3 -7.619733457574711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.781157 | | 2 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.545932 | | 2 1 | 2 1 | 2 | | 0.756839 | | 2 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2805 % Double Excitation Contribution : 8.7195 % ||T1||/||T2|| : 3.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059058 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661817408 4.5220351982 2 0.2639153129 7.1815009774 3 0.3320433989 9.0353605007 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.801595111862205 @@ 2 2 -7.703861539814616 @@ 2 3 -7.635733453828046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.714504 | | 2 1 | 2 1 | 2 | | -0.603593 | | 2 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674564 | | 2 1 | 2 1 | 2 | | 0.654288 | | 2 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0892 % Double Excitation Contribution (+/-): 0.0000 % / 1.9108 % ||T1||/||T2|| : 7.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.328198 | | 2 1 | 3 1 | 3 | | 0.921188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027646 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847775596 5.0280531673 2 0.2727538025 7.4220085146 3 0.3480433951 9.4707425461 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.782999293097467 @@ 3 2 -7.695023050183828 @@ 3 3 -7.619733457574713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.781157 | | 3 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.545932 | | 3 1 | 2 1 | 2 | | 0.756839 | | 3 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2805 % Double Excitation Contribution : 8.7195 % ||T1||/||T2|| : 3.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059058 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661817408 4.5220351982 2 0.2639153129 7.1815009774 3 0.3320433989 9.0353605007 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.801595111862205 @@ 3 2 -7.703861539814615 @@ 3 3 -7.635733453828045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.714504 | | 3 1 | 2 1 | 2 | | -0.603593 | | 3 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674564 | | 3 1 | 2 1 | 2 | | 0.654288 | | 3 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0892 % Double Excitation Contribution (+/-): 0.0000 % / 1.9108 % ||T1||/||T2|| : 7.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.328198 | | 3 1 | 3 1 | 3 | | 0.921188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027646 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3442254801 9.3668517927 2 0.5939107208 16.1611328106 3 0.7198287680 19.5875371716 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.623551372627813 @@ 4 2 -7.373866131867815 @@ 4 3 -7.247948084678786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1554 % Double Excitation Contribution : 8.8446 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6657 % Double Excitation Contribution : 97.3343 % ||T1||/||T2|| : 0.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051604 | | 4 1 | 2 1 | 2 | | -0.043351 | | 4 1 | 3 1 | 3 | | -0.148555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8700 Printed all single excitations greater than 0.032654 Printed all double excitations greater than 0.197316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1141 % Double Excitation Contribution : 91.8859 % ||T1||/||T2|| : 0.2972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.120694 | | 4 1 | 3 1 | 3 | | 0.254352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.479302 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.218590 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.218523 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.426418 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.226773 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.206731 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.226767 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.206733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8802 Printed all single excitations greater than 0.056971 Printed all double excitations greater than 0.191714 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441648018 9.3652006522 2 0.5857893990 15.9401404027 3 0.7055294187 19.1984320848 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.623612050926695 @@ 4 2 -7.381987453671792 @@ 4 3 -7.262247433945023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9201 % Double Excitation Contribution (+/-): 0.0000 % / 2.0799 % ||T1||/||T2|| : 6.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8826 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 : 19.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8798 % Double Excitation Contribution (+/-): 0.0000 % / 99.1202 % ||T1||/||T2|| : 0.0942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.068907 | | 4 1 | 3 1 | 3 | | 0.060930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.508860 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.301555 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.314660 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.508860 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.301555 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.314660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.018759 Printed all double excitations greater than 0.199118 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.9677768526846968 Iter. 1: Coupled cluster CC3 energy : -7.9677768608058468 CC3 energy converged to within 0.10D-07 is -7.967776860806 Final 2-norm of the CC vector function: 2.52037768D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9677768527 Total CC3 energy: -7.9677768608 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.267799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475970650 4.0163204451 2 0.2427531789 6.6056500188 3 0.2677992649 7.2871886886 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.820179795764468 @@ 1 2 -7.725023681920617 @@ 1 3 -7.699977595897841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5982 % Double Excitation Contribution : 8.4018 % ||T1||/||T2|| : 3.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860896 | | 1 1 | 2 1 | 2 | | -0.209322 | | 1 1 | 3 1 | 3 | | -0.331545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8523 % Double Excitation Contribution : 8.1477 % ||T1||/||T2|| : 3.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873224 | | 1 1 | 3 1 | 3 | | -0.355029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2203 % Double Excitation Contribution : 7.7797 % ||T1||/||T2|| : 3.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.406153 | | 1 1 | 2 1 | 2 | | 0.280852 | | 1 1 | 3 1 | 3 | | 0.800839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084460 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058256 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102812 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092266 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.105930 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.102181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055784 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= 0.267799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147597 4.016320 2 0.242753 6.605650 3 0.267799 7.287189 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 -7.699977595897842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5982 % Double Excitation Contribution : 8.4018 % ||T1||/||T2|| : 3.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860896 | | 1 1 | 2 1 | 2 | | -0.209322 | | 1 1 | 3 1 | 3 | | -0.331545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8523 % Double Excitation Contribution : 8.1477 % ||T1||/||T2|| : 3.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873224 | | 1 1 | 3 1 | 3 | | -0.355029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2203 % Double Excitation Contribution : 7.7797 % ||T1||/||T2|| : 3.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.406153 | | 1 1 | 2 1 | 2 | | 0.280852 | | 1 1 | 3 1 | 3 | | 0.800839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084460 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058256 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102812 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092266 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.105930 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.102181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055784 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= 0.242753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147597 4.016320 2 0.242753 6.605650 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 -7.725023681920617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5982 % Double Excitation Contribution : 8.4018 % ||T1||/||T2|| : 3.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860896 | | 1 1 | 2 1 | 2 | | -0.209322 | | 1 1 | 3 1 | 3 | | -0.331545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8523 % Double Excitation Contribution : 8.1477 % ||T1||/||T2|| : 3.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873224 | | 1 1 | 3 1 | 3 | | -0.355029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057088 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147597 4.016320 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.820179795764468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5982 % Double Excitation Contribution : 8.4018 % ||T1||/||T2|| : 3.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.860896 | | 1 1 | 2 1 | 2 | | -0.209322 | | 1 1 | 3 1 | 3 | | -0.331545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.266889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1349113821 3.6711254525 2 0.2232633452 6.0753046673 3 0.2668894040 7.2624301146 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.832865478708612 @@ 1 2 -7.744513515566896 @@ 1 3 -7.700887456776580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.0000 % / 1.2014 % ||T1||/||T2|| : 9.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847772 | | 1 1 | 2 1 | 2 | | -0.336024 | | 1 1 | 3 1 | 3 | | -0.288608 | | 1 1 | 4 1 | 4 | | -0.198960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.0000 % / 1.5758 % ||T1||/||T2|| : 7.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.243140 | | 1 1 | 2 1 | 2 | | 0.807765 | | 1 1 | 3 1 | 3 | | -0.388601 | | 1 1 | 6 1 | 6 | | -0.290718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9064 % Double Excitation Contribution (+/-): 0.0000 % / 2.0936 % ||T1||/||T2|| : 6.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.431198 | | 1 1 | 2 1 | 2 | | 0.242373 | | 1 1 | 3 1 | 3 | | 0.825053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042902 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042994 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031857 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036583 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030549 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051497 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046020 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053471 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 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= 0.266889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134911 3.671125 2 0.223263 6.075305 3 0.266889 7.262430 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 -7.700887456776578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.0000 % / 1.2014 % ||T1||/||T2|| : 9.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847772 | | 1 1 | 2 1 | 2 | | -0.336024 | | 1 1 | 3 1 | 3 | | -0.288608 | | 1 1 | 4 1 | 4 | | -0.198960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.0000 % / 1.5758 % ||T1||/||T2|| : 7.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.243140 | | 1 1 | 2 1 | 2 | | 0.807765 | | 1 1 | 3 1 | 3 | | -0.388601 | | 1 1 | 6 1 | 6 | | -0.290718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9064 % Double Excitation Contribution (+/-): 0.0000 % / 2.0936 % ||T1||/||T2|| : 6.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.431198 | | 1 1 | 2 1 | 2 | | 0.242373 | | 1 1 | 3 1 | 3 | | 0.825053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042902 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042994 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031857 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036583 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030549 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051497 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046020 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053471 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 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= 0.223263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134911 3.671125 2 0.223263 6.075305 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.744513515566895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.0000 % / 1.2014 % ||T1||/||T2|| : 9.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847772 | | 1 1 | 2 1 | 2 | | -0.336024 | | 1 1 | 3 1 | 3 | | -0.288608 | | 1 1 | 4 1 | 4 | | -0.198960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.0000 % / 1.5758 % ||T1||/||T2|| : 7.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.243140 | | 1 1 | 2 1 | 2 | | 0.807765 | | 1 1 | 3 1 | 3 | | -0.388601 | | 1 1 | 6 1 | 6 | | -0.290718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134911 3.671125 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.832865478708611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.0000 % / 1.2014 % ||T1||/||T2|| : 9.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847772 | | 1 1 | 2 1 | 2 | | -0.336024 | | 1 1 | 3 1 | 3 | | -0.288608 | | 1 1 | 4 1 | 4 | | -0.198960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.348043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847775617 5.0280532250 2 0.2727538046 7.4220085719 3 0.3480433964 9.4707425815 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.782999299097387 @@ 2 2 -7.695023056200262 @@ 2 3 -7.619733464395702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.781157 | | 2 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.545932 | | 2 1 | 2 1 | 2 | | 0.756839 | | 2 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2805 % Double Excitation Contribution : 8.7195 % ||T1||/||T2|| : 3.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059058 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= 0.348043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184778 5.028053 2 0.272754 7.422009 3 0.348043 9.470743 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 -7.619733464395702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.781157 | | 2 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.545932 | | 2 1 | 2 1 | 2 | | 0.756839 | | 2 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2805 % Double Excitation Contribution : 8.7195 % ||T1||/||T2|| : 3.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059058 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= 0.272754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184778 5.028053 2 0.272754 7.422009 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.695023056200263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.781157 | | 2 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.545932 | | 2 1 | 2 1 | 2 | | 0.756839 | | 2 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184778 5.028053 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.782999299097387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.781157 | | 2 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.332043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661817439 4.5220352827 2 0.2639153153 7.1815010446 3 0.3320434030 9.0353606127 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.801595116876679 @@ 2 2 -7.703861545467201 @@ 2 3 -7.635733457833034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.714504 | | 2 1 | 2 1 | 2 | | -0.603593 | | 2 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674564 | | 2 1 | 2 1 | 2 | | 0.654288 | | 2 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0892 % Double Excitation Contribution (+/-): 0.0000 % / 1.9108 % ||T1||/||T2|| : 7.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.328198 | | 2 1 | 3 1 | 3 | | 0.921188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027646 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= 0.332043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166182 4.522035 2 0.263915 7.181501 3 0.332043 9.035361 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 -7.635733457833034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.714504 | | 2 1 | 2 1 | 2 | | -0.603593 | | 2 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674564 | | 2 1 | 2 1 | 2 | | 0.654288 | | 2 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0892 % Double Excitation Contribution (+/-): 0.0000 % / 1.9108 % ||T1||/||T2|| : 7.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.328198 | | 2 1 | 3 1 | 3 | | 0.921188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027646 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= 0.263915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166182 4.522035 2 0.263915 7.181501 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.703861545467201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.714504 | | 2 1 | 2 1 | 2 | | -0.603593 | | 2 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674564 | | 2 1 | 2 1 | 2 | | 0.654288 | | 2 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166182 4.522035 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.801595116876679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.714504 | | 2 1 | 2 1 | 2 | | -0.603593 | | 2 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.348043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847775617 5.0280532250 2 0.2727538046 7.4220085719 3 0.3480433964 9.4707425815 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.782999299097386 @@ 3 2 -7.695023056200260 @@ 3 3 -7.619733464395703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.781157 | | 3 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.545932 | | 3 1 | 2 1 | 2 | | 0.756839 | | 3 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2805 % Double Excitation Contribution : 8.7195 % ||T1||/||T2|| : 3.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059058 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= 0.348043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184778 5.028053 2 0.272754 7.422009 3 0.348043 9.470743 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 -7.619733464395703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.781157 | | 3 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.545932 | | 3 1 | 2 1 | 2 | | 0.756839 | | 3 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2805 % Double Excitation Contribution : 8.7195 % ||T1||/||T2|| : 3.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059058 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= 0.272754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184778 5.028053 2 0.272754 7.422009 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.695023056200260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.781157 | | 3 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.545932 | | 3 1 | 2 1 | 2 | | 0.756839 | | 3 1 | 4 1 | 4 | | 0.199634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184778 5.028053 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.782999299097386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0299 % Double Excitation Contribution : 8.9701 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.781157 | | 3 1 | 2 1 | 2 | | -0.518706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059900 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.332043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661817439 4.5220352827 2 0.2639153153 7.1815010446 3 0.3320434030 9.0353606127 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.801595116876677 @@ 3 2 -7.703861545467199 @@ 3 3 -7.635733457833035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.714504 | | 3 1 | 2 1 | 2 | | -0.603593 | | 3 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674564 | | 3 1 | 2 1 | 2 | | 0.654288 | | 3 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0892 % Double Excitation Contribution (+/-): 0.0000 % / 1.9108 % ||T1||/||T2|| : 7.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.328198 | | 3 1 | 3 1 | 3 | | 0.921188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027646 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= 0.332043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166182 4.522035 2 0.263915 7.181501 3 0.332043 9.035361 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 -7.635733457833035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.714504 | | 3 1 | 2 1 | 2 | | -0.603593 | | 3 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674564 | | 3 1 | 2 1 | 2 | | 0.654288 | | 3 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0892 % Double Excitation Contribution (+/-): 0.0000 % / 1.9108 % ||T1||/||T2|| : 7.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.328198 | | 3 1 | 3 1 | 3 | | 0.921188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027646 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= 0.263915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166182 4.522035 2 0.263915 7.181501 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.703861545467198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.714504 | | 3 1 | 2 1 | 2 | | -0.603593 | | 3 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.0000 % / 2.0059 % ||T1||/||T2|| : 6.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674564 | | 3 1 | 2 1 | 2 | | 0.654288 | | 3 1 | 4 1 | 4 | | 0.226053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166182 4.522035 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.801595116876677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.0000 % / 1.5437 % ||T1||/||T2|| : 7.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.714504 | | 3 1 | 2 1 | 2 | | -0.603593 | | 3 1 | 3 1 | 3 | | 0.262835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3442254821 9.3668518473 2 0.5939107288 16.1611330283 3 0.7198287757 19.5875373815 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.623551378740663 @@ 4 2 -7.373866131988224 @@ 4 3 -7.247948085085975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1554 % Double Excitation Contribution : 8.8446 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6657 % Double Excitation Contribution : 97.3343 % ||T1||/||T2|| : 0.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051604 | | 4 1 | 2 1 | 2 | | -0.043351 | | 4 1 | 3 1 | 3 | | -0.148555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8700 Printed all single excitations greater than 0.032654 Printed all double excitations greater than 0.197316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1141 % Double Excitation Contribution : 91.8859 % ||T1||/||T2|| : 0.2972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.120694 | | 4 1 | 3 1 | 3 | | 0.254352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.479302 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.218590 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.218523 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.426418 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.226773 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.206731 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.226767 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.206733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8802 Printed all single excitations greater than 0.056971 Printed all double excitations greater than 0.191714 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= 0.719829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344225 9.366852 2 0.593911 16.161133 3 0.719829 19.587537 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.247948085085975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1554 % Double Excitation Contribution : 8.8446 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6657 % Double Excitation Contribution : 97.3343 % ||T1||/||T2|| : 0.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051604 | | 4 1 | 2 1 | 2 | | -0.043351 | | 4 1 | 3 1 | 3 | | -0.148555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8700 Printed all single excitations greater than 0.032654 Printed all double excitations greater than 0.197316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1141 % Double Excitation Contribution : 91.8859 % ||T1||/||T2|| : 0.2972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.120694 | | 4 1 | 3 1 | 3 | | 0.254352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.479302 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.218590 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.218523 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.426418 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.226773 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.206731 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.226767 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.206733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8802 Printed all single excitations greater than 0.056971 Printed all double excitations greater than 0.191714 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= 0.593911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344225 9.366852 2 0.593911 16.161133 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.373866131988224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1554 % Double Excitation Contribution : 8.8446 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6657 % Double Excitation Contribution : 97.3343 % ||T1||/||T2|| : 0.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051604 | | 4 1 | 2 1 | 2 | | -0.043351 | | 4 1 | 3 1 | 3 | | -0.148555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8700 Printed all single excitations greater than 0.032654 Printed all double excitations greater than 0.197316 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344225 9.366852 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.623551378740663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1554 % Double Excitation Contribution : 8.8446 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059480 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.705529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441648047 9.3652007325 2 0.5857894071 15.9401406237 3 0.7055294268 19.1984323053 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.623612056095833 @@ 4 2 -7.381987453671790 @@ 4 3 -7.262247433960710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9201 % Double Excitation Contribution (+/-): 0.0000 % / 2.0799 % ||T1||/||T2|| : 6.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8826 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 : 19.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8798 % Double Excitation Contribution (+/-): 0.0000 % / 99.1202 % ||T1||/||T2|| : 0.0942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.068907 | | 4 1 | 3 1 | 3 | | 0.060930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.508860 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.301555 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.314660 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.508860 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.301555 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.314660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.018759 Printed all double excitations greater than 0.199118 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= 0.705529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344165 9.365201 2 0.585789 15.940141 3 0.705529 19.198432 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.262247433960710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9201 % Double Excitation Contribution (+/-): 0.0000 % / 2.0799 % ||T1||/||T2|| : 6.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8826 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 : 19.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8798 % Double Excitation Contribution (+/-): 0.0000 % / 99.1202 % ||T1||/||T2|| : 0.0942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.068907 | | 4 1 | 3 1 | 3 | | 0.060930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.508860 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.301555 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.314660 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.508860 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.301555 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.314660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.018759 Printed all double excitations greater than 0.199118 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= 0.585789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344165 9.365201 2 0.585789 15.940141 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.381987453671790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9201 % Double Excitation Contribution (+/-): 0.0000 % / 2.0799 % ||T1||/||T2|| : 6.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8826 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= 0.344165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344165 9.365201 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.623612056095833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9201 % Double Excitation Contribution (+/-): 0.0000 % / 2.0799 % ||T1||/||T2|| : 6.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028844 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9306268308 Total MP2 energy: -7.9593719911 Total CC2 energy: -7.9594315781 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1560177 | 4.24546 | 34241.932 | 96.42 | | ^1A1 | 2 | 0.2507292 | 6.82269 | 55028.701 | 96.25 | | ^1A1 | 3 | 0.2733714 | 7.43882 | 59998.095 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1374919 | 3.74134 | 30175.978 | 99.51 | | ^3A1 | 2 | 0.2269739 | 6.17627 | 49815.002 | 99.30 | | ^3A1 | 3 | 0.2726250 | 7.41850 | 59834.262 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1931638 | 5.25625 | 42394.551 | 95.67 | | ^1B1 | 2 | 0.2790879 | 7.59437 | 61252.716 | 95.75 | | ^1B1 | 3 | 0.3575315 | 9.72893 | 78469.089 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1708703 | 4.64962 | 37501.704 | 99.47 | | ^3B1 | 2 | 0.2688138 | 7.31479 | 58997.803 | 99.00 | | ^3B1 | 3 | 0.3387658 | 9.21829 | 74350.495 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1931638 | 5.25625 | 42394.551 | 95.67 | | ^1B2 | 2 | 0.2790879 | 7.59437 | 61252.716 | 95.75 | | ^1B2 | 3 | 0.3575315 | 9.72893 | 78469.089 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1708703 | 4.64962 | 37501.704 | 99.47 | | ^3B2 | 2 | 0.2688138 | 7.31479 | 58997.803 | 99.00 | | ^3B2 | 3 | 0.3387658 | 9.21829 | 74350.495 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3522343 | 9.58478 | 77306.503 | 95.65 | | ^1A2 | 2 | 0.7166672 | 19.50151 | 157290.270 | 0.05 | | ^1A2 | 3 | 0.7889115 | 21.46737 | 173146.064 | 82.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3526999 | 9.59745 | 77408.690 | 99.23 | | ^3A2 | 2 | 0.7164781 | 19.49636 | 157248.759 | 0.00 | | ^3A2 | 3 | 0.7884850 | 21.45577 | 173052.445 | 98.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8034138549 2 ^1A1 -7.7087023650 3 ^1A1 -7.6860601400 1 ^3A1 -7.8219397036 2 ^3A1 -7.7324577265 3 ^3A1 -7.6868066176 1 ^1B1 -7.7662677873 2 ^1B1 -7.6803436664 3 ^1B1 -7.6019001003 1 ^3B1 -7.7885612408 2 ^3B1 -7.6906178071 3 ^3B1 -7.6206657922 1 ^1B2 -7.7662677873 2 ^1B2 -7.6803436664 3 ^1B2 -7.6019001003 1 ^3B2 -7.7885612408 2 ^3B2 -7.6906178071 3 ^3B2 -7.6206657922 1 ^1A2 -7.6071972319 2 ^1A2 -7.2427643689 3 ^1A2 -7.1705200572 1 ^3A2 -7.6067316316 2 ^3A2 -7.2429535079 3 ^3A2 -7.1709466160 Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9594315781 Total CCSD energy: -7.9677768527 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1475971 | 4.01632 | 32393.809 | 91.60 | | ^1A1 | 2 | 0.2427532 | 6.60565 | 53278.164 | 91.85 | | ^1A1 | 3 | 0.2677993 | 7.28719 | 58775.144 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1349114 | 3.67113 | 29609.626 | 98.80 | | ^3A1 | 2 | 0.2232633 | 6.07530 | 49000.638 | 98.42 | | ^3A1 | 3 | 0.2668894 | 7.26243 | 58575.452 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1847776 | 5.02805 | 40553.986 | 91.03 | | ^1B1 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 | | ^1B1 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1661817 | 4.52204 | 36472.676 | 98.46 | | ^3B1 | 2 | 0.2639153 | 7.18150 | 57922.715 | 97.99 | | ^3B1 | 3 | 0.3320434 | 9.03536 | 72875.102 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1847776 | 5.02805 | 40553.986 | 91.03 | | ^1B2 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 | | ^1B2 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1661817 | 4.52204 | 36472.676 | 98.46 | | ^3B2 | 2 | 0.2639153 | 7.18150 | 57922.715 | 97.99 | | ^3B2 | 3 | 0.3320434 | 9.03536 | 72875.102 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3442255 | 9.36685 | 75548.760 | 91.16 | | ^1A2 | 2 | 0.5939107 | 16.16113 | 130348.335 | 2.67 | | ^1A2 | 3 | 0.7198288 | 19.58754 | 157984.152 | 8.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3441648 | 9.36520 | 75535.442 | 97.92 | | ^3A2 | 2 | 0.5857894 | 15.94014 | 128565.911 | 0.00 | | ^3A2 | 3 | 0.7055294 | 19.19843 | 154845.808 | 0.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8201797967 2 ^1A1 -7.7250236728 3 ^1A1 -7.6999775909 1 ^3A1 -7.8328654668 2 ^3A1 -7.7445135162 3 ^3A1 -7.7008874513 1 ^1B1 -7.7829992931 2 ^1B1 -7.6950230502 3 ^1B1 -7.6197334576 1 ^3B1 -7.8015951119 2 ^3B1 -7.7038615398 3 ^3B1 -7.6357334538 1 ^1B2 -7.7829992931 2 ^1B2 -7.6950230502 3 ^1B2 -7.6197334576 1 ^3B2 -7.8015951119 2 ^3B2 -7.7038615398 3 ^3B2 -7.6357334538 1 ^1A2 -7.6235513726 2 ^1A2 -7.3738661319 3 ^1A2 -7.2479480847 1 ^3A2 -7.6236120509 2 ^3A2 -7.3819874537 3 ^3A2 -7.2622474339 Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9677768527 Total CC3 energy: -7.9677768608 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1475971 | 4.01632 | 32393.811 | 91.60 | | ^1A1 | 2 | 0.2427532 | 6.60565 | 53278.164 | 91.85 | | ^1A1 | 3 | 0.2677993 | 7.28719 | 58775.144 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1349114 | 3.67113 | 29609.626 | 98.80 | | ^3A1 | 2 | 0.2232633 | 6.07530 | 49000.640 | 98.42 | | ^3A1 | 3 | 0.2668894 | 7.26243 | 58575.453 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1847776 | 5.02805 | 40553.987 | 91.03 | | ^1B1 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 | | ^1B1 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1661817 | 4.52204 | 36472.677 | 98.46 | | ^3B1 | 2 | 0.2639153 | 7.18150 | 57922.716 | 97.99 | | ^3B1 | 3 | 0.3320434 | 9.03536 | 72875.103 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1847776 | 5.02805 | 40553.987 | 91.03 | | ^1B2 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 | | ^1B2 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1661817 | 4.52204 | 36472.677 | 98.46 | | ^3B2 | 2 | 0.2639153 | 7.18150 | 57922.716 | 97.99 | | ^3B2 | 3 | 0.3320434 | 9.03536 | 72875.103 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3442255 | 9.36685 | 75548.760 | 91.16 | | ^1A2 | 2 | 0.5939107 | 16.16113 | 130348.337 | 2.67 | | ^1A2 | 3 | 0.7198288 | 19.58754 | 157984.154 | 8.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3441648 | 9.36520 | 75535.443 | 97.92 | | ^3A2 | 2 | 0.5857894 | 15.94014 | 128565.913 | 0.00 | | ^3A2 | 3 | 0.7055294 | 19.19843 | 154845.809 | 0.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8201797958 2 ^1A1 -7.7250236819 3 ^1A1 -7.6999775959 1 ^3A1 -7.8328654787 2 ^3A1 -7.7445135156 3 ^3A1 -7.7008874568 1 ^1B1 -7.7829992991 2 ^1B1 -7.6950230562 3 ^1B1 -7.6197334644 1 ^3B1 -7.8015951169 2 ^3B1 -7.7038615455 3 ^3B1 -7.6357334578 1 ^1B2 -7.7829992991 2 ^1B2 -7.6950230562 3 ^1B2 -7.6197334644 1 ^3B2 -7.8015951169 2 ^3B2 -7.7038615455 3 ^3B2 -7.6357334578 1 ^1A2 -7.6235513787 2 ^1A2 -7.3738661320 3 ^1A2 -7.2479480851 1 ^3A2 -7.6236120561 2 ^3A2 -7.3819874537 3 ^3A2 -7.2622474340 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 285.327 45.757 Date and time (Linux) : Wed Oct 9 17:26:39 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 46 seconds Total wall time used in DALTON: 45.88 seconds Date and time (Linux) : Wed Oct 9 17:26:39 2019 Host name : nazare076.cluster