************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:26:01 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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 -0.38937234 Isotope 1 1 : 0.00000000 0.00000000 2.71062766 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 -0.3893723446 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.371477 0.000000 1.000000 0.000000 IC 2.371477 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213107.26 MHz ( 7.108493 cm-1) @ Nuclear repulsion energy : 0.967741935484 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 1.54251062 3.92067068 13.07794967 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 -2.482649 -0.579802 -0.170265 -0.071283 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:26:01 2019 Host name : nazare020.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 ) @ 1 -7.93651771960 7.23D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.964202 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98295002610 1.56D-01 -4.64D-02 2 0 0 0 Virial theorem: -V/T = 1.995767 @ MULPOP Li 0.46; H -0.46; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98653677671 2.35D-02 -3.59D-03 2 0 0 0 Virial theorem: -V/T = 2.001527 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98666212417 3.37D-03 -1.25D-04 2 0 0 0 Virial theorem: -V/T = 2.001980 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98666673651 6.99D-04 -4.61D-06 2 0 0 0 Virial theorem: -V/T = 2.001917 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98666701974 1.93D-04 -2.83D-07 2 0 0 0 Virial theorem: -V/T = 2.001904 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98666704267 3.13D-05 -2.29D-08 2 0 0 0 Virial theorem: -V/T = 2.001900 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98666704322 1.81D-06 -5.54D-10 2 0 0 0 Virial theorem: -V/T = 2.001899 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98666704322 2.91D-07 -1.06D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986667043223 2.91D-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 -2.44951666 -0.29889458 -0.00184195 0.07296328 0.10282858 0.18826570 0.22787327 0.30268055 0.38396764 0.41308041 0.56961274 0.71991910 0.77655167 0.82332451 0.91766363 1.06164497 1.35370850 1.60793031 2.57307924 3.68390814 3.85328072 4.62375254 2 B1 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283 0.75242968 0.75396157 0.94189109 1.31742463 3.75699069 4.36087396 3 B2 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283 0.75242968 0.75396157 0.94189109 1.31742463 3.75699069 4.36087396 4 A2 0.22787327 0.71991910 0.77655167 3.68390814 E(LUMO) : -0.00184195 au (symmetry 1) - E(HOMO) : -0.29889458 au (symmetry 1) ------------------------------------------ gap : 0.29705263 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.187 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986667043223 @ Nuclear repulsion: 0.967741935484 @ Electronic energy: -8.954408978707 @ Final gradient norm: 0.000000290606 Date and time (Linux) : Wed Oct 9 17:26:01 2019 Host name : nazare020.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 0.9970 -0.0065 0.0248 0.0025 -0.0705 -0.0473 -0.0000 2 Li :s -0.0110 0.6407 -0.2391 -0.1760 -1.0117 -0.6192 0.0000 3 Li :s -0.0027 -0.0865 0.3891 0.1664 -1.2304 -0.6091 0.0000 4 Li :s 0.0066 -0.2214 -0.9852 -0.3712 3.0756 0.9357 -0.0000 5 Li :pz -0.0887 0.6009 0.3700 0.0979 0.3795 0.2254 -0.0000 6 Li :pz 0.0428 -0.2286 -0.0699 1.1250 0.3979 -1.3267 0.0000 7 Li :pz 0.0347 -0.2123 0.3482 -1.4532 -0.3259 0.4289 0.0000 8 Li :dxx 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 0.1185 9 Li :dyy 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 -0.1185 10 Li :dzz -0.0048 0.0111 -0.0172 -0.0382 0.0996 -0.0447 -0.0000 11 Li :dxx 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 -0.5801 12 Li :dyy 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 0.5801 13 Li :dzz 0.0001 -0.0032 0.0204 0.1084 -0.3546 0.3460 0.0000 14 Li :fxxz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 0.0237 15 Li :fyyz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 -0.0237 16 Li :fzzz 0.0004 0.0002 0.0014 -0.0371 -0.0006 0.0444 -0.0000 17 H :s -0.0038 0.7056 0.1178 0.2006 -0.0877 0.3207 -0.0000 18 H :s 0.0200 -0.0692 -0.0057 -0.0143 0.0752 -0.2549 0.0000 19 H :s 0.0058 0.0515 0.0396 -0.0917 -0.1860 0.4130 -0.0000 21 H :pz -0.0076 -0.0102 -0.0011 -0.0303 0.0416 -0.0342 -0.0000 24 H :dzz -0.0003 0.0013 0.0001 0.0017 -0.0055 0.0157 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0100 0.1376 0.0948 0.0702 -0.0000 2 Li :s 0.2345 -0.0713 -0.4422 -0.1420 -0.0000 3 Li :s 1.9464 1.9826 -1.2136 1.0997 0.0000 4 Li :s 0.0988 -1.4634 -1.3156 -0.0483 0.0000 5 Li :pz -1.5037 2.4426 -2.4127 -0.4729 -0.0000 6 Li :pz 4.8687 -0.2503 0.6510 1.6609 -0.0000 7 Li :pz -0.2900 -0.8281 0.6659 0.0563 0.0000 8 Li :dxx 0.0772 -0.1390 -0.1758 -0.3218 -0.6201 9 Li :dyy 0.0772 -0.1390 -0.1758 -0.3218 0.6201 10 Li :dzz -0.1152 -0.3782 -0.1954 0.4100 0.0000 11 Li :dxx -0.3797 0.3075 0.6470 0.2490 0.4006 12 Li :dyy -0.3797 0.3075 0.6470 0.2490 -0.4006 13 Li :dzz 1.2433 1.4787 -0.1817 0.1487 -0.0000 14 Li :fxxz -0.0984 0.1281 -0.1154 -0.0419 0.2656 15 Li :fyyz -0.0984 0.1281 -0.1154 -0.0419 -0.2656 16 Li :fzzz -0.0809 0.1132 -0.1494 -0.0120 0.0000 17 H :s -0.4063 -0.3325 0.2137 -0.0099 -0.0000 18 H :s 0.5376 0.5056 -0.5853 1.3549 -0.0000 19 H :s -4.1157 -3.3610 3.3855 -2.9141 0.0000 20 H :pz -0.0007 -0.0035 0.0294 -0.0256 0.0000 21 H :pz 0.0025 -0.0526 -0.1138 0.2319 -0.0000 22 H :dxx -0.0170 -0.0211 0.0316 -0.0561 -0.0023 23 H :dyy -0.0170 -0.0211 0.0316 -0.0561 0.0023 24 H :dzz -0.0180 -0.0107 0.0251 -0.0657 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3611 0.3455 0.3494 -3.6548 -0.2547 -0.0000 -0.1412 2 Li :px -0.4334 1.5686 -0.0014 4.0946 0.2620 0.0000 0.1507 3 Li :px 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335 4 Li :dxz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469 5 Li :dxz -0.0998 -0.1816 1.1340 -0.0183 0.7716 -0.0000 0.5294 6 Li :fxxx 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149 7 Li :fxyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149 8 Li :fxzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 -0.0000 -0.4846 9 H :px 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028 10 H :px 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760 11 H :dxz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323 Orbital 8 9 10 1 Li :px -5.8800 -0.4682 -0.5312 2 Li :px 1.5945 0.3192 0.3657 3 Li :px 2.6797 0.1638 0.1776 4 Li :dxz 0.0086 -0.7458 -0.3069 5 Li :dxz 0.0119 -0.0627 0.1639 6 Li :fxxx 0.4321 0.0594 0.0185 7 Li :fxyy 0.4321 0.0594 0.0185 8 Li :fxzz 0.4395 -0.5878 -0.0997 9 H :px 0.0028 -0.1283 0.3702 10 H :px -0.0227 1.6205 -0.0117 11 H :dxz 0.0081 -0.0027 -0.9804 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3611 0.3455 0.3494 -3.6548 -0.2547 0.0000 -0.1412 2 Li :py -0.4334 1.5686 -0.0014 4.0946 0.2620 -0.0000 0.1507 3 Li :py 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335 4 Li :dyz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469 5 Li :dyz -0.0998 -0.1816 1.1340 -0.0183 0.7716 0.0000 0.5294 6 Li :fxxy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149 7 Li :fyyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149 8 Li :fyzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 0.0000 -0.4846 9 H :py 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028 10 H :py 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760 11 H :dyz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323 Orbital 8 9 10 1 Li :py -5.8800 -0.4682 -0.5312 2 Li :py 1.5945 0.3192 0.3657 3 Li :py 2.6797 0.1638 0.1776 4 Li :dyz 0.0086 -0.7458 -0.3069 5 Li :dyz 0.0119 -0.0627 0.1639 6 Li :fxxy 0.4321 0.0594 0.0185 7 Li :fyyy 0.4321 0.0594 0.0185 8 Li :fyzz 0.4395 -0.5878 -0.0997 9 H :py 0.0028 -0.1283 0.3702 10 H :py -0.0227 1.6205 -0.0117 11 H :dyz 0.0081 -0.0027 -0.9804 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2370 -1.2403 -0.7647 -0.0741 2 Li :dxy 1.1602 0.8012 0.4375 0.0062 3 Li :fxyz -0.0474 0.5312 -0.8470 -0.1476 4 H :dxy 0.0008 -0.0047 0.0045 1.0140 Total CPU time used in SIRIUS : 0.25 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:26:01 2019 Host name : nazare020.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 -2.4495 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0141701606904370 Iter. 1: Coupled cluster CC2 energy : -8.0141665307619050 Iter. 2: Coupled cluster CC2 energy : -8.0142751239811272 Iter. 3: Coupled cluster CC2 energy : -8.0142817937428319 Iter. 4: Coupled cluster CC2 energy : -8.0142799191099101 Iter. 5: Coupled cluster CC2 energy : -8.0142806457077747 Iter. 6: Coupled cluster CC2 energy : -8.0142807371327329 Iter. 7: Coupled cluster CC2 energy : -8.0142807146172554 Iter. 8: Coupled cluster CC2 energy : -8.0142807154435314 CC2 energy converged to within 0.10D-07 is -8.014280715444 Final 2-norm of the CC vector function: 1.87855314D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9866670432 Total MP2 energy: -8.0141701607 Total CC2 energy: -8.0142807154 +--------------------------------------------+ ! 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 0.1400251571 3.8102783497 2 0.2381605614 6.4806785394 3 0.2552845188 6.9466451241 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.874255558314903 @@ 1 2 -7.776120154064090 @@ 1 3 -7.758996196637506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7442 % Double Excitation Contribution : 4.2558 % ||T1||/||T2|| : 4.7431 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 | | 0.915173 | | 1 1 | 2 1 | 2 | | 0.205199 | | 1 1 | 3 1 | 3 | | 0.255880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094515 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.113238 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078643 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.045730 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4287 % Double Excitation Contribution : 3.5713 % ||T1||/||T2|| : 5.1963 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 | | 0.851073 | | 1 1 | 3 1 | 3 | | -0.478161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056636 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.089852 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077645 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051628 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.047601 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7106 % Double Excitation Contribution : 4.2894 % ||T1||/||T2|| : 4.7237 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 | | -0.334653 | | 1 1 | 2 1 | 2 | | 0.421575 | | 1 1 | 3 1 | 3 | | 0.800671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041533 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.100500 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.048698 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080171 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.044975 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069197 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.047059 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041422 -------------------------- 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 0.1204384459 3.2772968240 2 0.2125246921 5.7830910517 3 0.2516760104 6.8484526151 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893842269581510 @@ 1 2 -7.801756023310119 @@ 1 3 -7.762604705054042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4845 % Double Excitation Contribution (+/-): 0.0000 % / 0.5155 % ||T1||/||T2|| : 13.8922 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 | | 0.866588 | | 1 1 | 2 1 | 2 | | 0.361131 | | 1 1 | 4 1 | 4 | | 0.241185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029567 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031499 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019513 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3135 % Double Excitation Contribution (+/-): 0.0000 % / 0.6865 % ||T1||/||T2|| : 12.0276 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 | | -0.285570 | | 1 1 | 2 1 | 2 | | 0.764383 | | 1 1 | 3 1 | 3 | | -0.489758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048254 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.021304 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.020551 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.017765 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.017672 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029323 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.018392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0042 % Double Excitation Contribution (+/-): 0.0000 % / 0.9958 % ||T1||/||T2|| : 9.9710 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 | | -0.386865 | | 1 1 | 2 1 | 2 | | 0.281852 | | 1 1 | 3 1 | 3 | | 0.767032 | | 1 1 | 4 1 | 4 | | 0.366557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045467 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.027915 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030932 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042117 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033079 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019958 ******************************************************************************* -------------------------- 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 0.1758433729 4.7849415798 2 0.2606469497 7.0925642921 3 0.3395457163 9.2395089440 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838437342577935 @@ 2 2 -7.753633765719949 @@ 2 3 -7.674734999109611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1523 % Double Excitation Contribution : 4.8477 % ||T1||/||T2|| : 4.4304 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 | | 0.842994 | | 2 1 | 2 1 | 2 | | 0.464979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091347 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095604 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079759 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.046218 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.072308 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053397 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045569 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4483 % Double Excitation Contribution : 4.5517 % ||T1||/||T2|| : 4.5793 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 | | -0.484901 | | 2 1 | 2 1 | 2 | | 0.825205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050211 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066088 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.081926 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.086277 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078566 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.042791 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0610 % Double Excitation Contribution : 3.9390 % ||T1||/||T2|| : 4.9383 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 | | 0.966324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.068587 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085885 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.071845 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.063870 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.077036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039694 ******************************************************************************* -------------------------- 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 0.1602299464 4.3600786332 2 0.2541443569 6.9156197393 3 0.3153149811 8.5801570978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.854050769052896 @@ 2 2 -7.760136358583011 @@ 2 3 -7.698965734346584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3828 % Double Excitation Contribution (+/-): 0.0000 % / 0.6172 % ||T1||/||T2|| : 12.6893 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 | | 0.781710 | | 2 1 | 2 1 | 2 | | 0.534393 | | 2 1 | 3 1 | 3 | | 0.278307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029307 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035147 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026643 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.019418 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030508 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016248 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0000 % / 1.0095 % ||T1||/||T2|| : 9.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.603657 | | 2 1 | 2 1 | 2 | | 0.732658 | | 2 1 | 3 1 | 3 | | 0.224977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033345 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039883 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027780 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.020606 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028141 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031466 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.035671 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.025431 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2386 % Double Excitation Contribution (+/-): 0.0000 % / 0.7614 % ||T1||/||T2|| : 11.4168 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 | | -0.343857 | | 2 1 | 3 1 | 3 | | 0.918297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017598 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022209 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020048 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018086 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.036458 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037374 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029229 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 ******************************************************************************* -------------------------- 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 0.1758433729 4.7849415798 2 0.2606469497 7.0925642921 3 0.3395457163 9.2395089440 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838437342577934 @@ 3 2 -7.753633765719949 @@ 3 3 -7.674734999109612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1523 % Double Excitation Contribution : 4.8477 % ||T1||/||T2|| : 4.4304 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 | | 0.842994 | | 3 1 | 2 1 | 2 | | 0.464979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091347 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095604 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079759 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.046218 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.072308 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053397 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045569 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4483 % Double Excitation Contribution : 4.5517 % ||T1||/||T2|| : 4.5793 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 | | -0.484901 | | 3 1 | 2 1 | 2 | | 0.825205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050211 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066088 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.081926 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.086277 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078566 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.042791 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0610 % Double Excitation Contribution : 3.9390 % ||T1||/||T2|| : 4.9383 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 | | 0.966324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.068587 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085885 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.071845 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.063870 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.077036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039694 ******************************************************************************* -------------------------- 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 0.1602299464 4.3600786332 2 0.2541443569 6.9156197393 3 0.3153149811 8.5801570978 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.854050769052896 @@ 3 2 -7.760136358583013 @@ 3 3 -7.698965734346584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3828 % Double Excitation Contribution (+/-): 0.0000 % / 0.6172 % ||T1||/||T2|| : 12.6893 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 | | 0.781710 | | 3 1 | 2 1 | 2 | | 0.534393 | | 3 1 | 3 1 | 3 | | 0.278307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029307 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035147 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026643 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.019418 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030508 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016248 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0000 % / 1.0095 % ||T1||/||T2|| : 9.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.603657 | | 3 1 | 2 1 | 2 | | 0.732658 | | 3 1 | 3 1 | 3 | | 0.224977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033345 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039883 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027780 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.020606 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028141 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031466 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.035671 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.025431 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2386 % Double Excitation Contribution (+/-): 0.0000 % / 0.7614 % ||T1||/||T2|| : 11.4168 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 | | -0.343857 | | 3 1 | 3 1 | 3 | | 0.918297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017598 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022209 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020048 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018086 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.036458 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037374 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029229 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 ******************************************************************************* -------------------------- 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. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3343831108 9.0990273006 2 0.6660182946 18.1232797045 3 0.7517292624 20.4555937820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.679897604670660 @@ 4 2 -7.348262420868664 @@ 4 3 -7.262551453006916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2926 % Double Excitation Contribution : 4.7074 % ||T1||/||T2|| : 4.4992 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 | | 0.973310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.094368 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.099572 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.092364 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.049731 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.079633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0797 % Double Excitation Contribution : 99.9203 % ||T1||/||T2|| : 0.0282 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 | | 0.027984 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005645 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1303 % Double Excitation Contribution : 94.8697 % ||T1||/||T2|| : 0.2325 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 | | 0.051603 | | 4 1 | 2 1 | 2 | | 0.165847 | | 4 1 | 3 1 | 3 | | 0.145377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.686807 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.686814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.045300 Printed all double excitations greater than 0.194802 ******************************************************************************* -------------------------- 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.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3352306556 9.1220901682 2 0.6657363317 18.1156071034 3 0.7524041434 20.4739582272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.679050059852347 @@ 4 2 -7.348544383781692 @@ 4 3 -7.261876572043636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1755 % Double Excitation Contribution (+/-): 0.0000 % / 0.8245 % ||T1||/||T2|| : 10.9678 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 | | 0.992242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.040155 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.045199 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037491 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.025138 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.040127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1316 % Double Excitation Contribution (+/-): 0.0000 % / 96.8684 % ||T1||/||T2|| : 0.1798 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 | | 0.142064 | | 4 1 | 3 1 | 3 | | 0.105370 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.695873 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.695849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.035392 Printed all double excitations greater than 0.196844 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0142807154435314 Iter. 1: Coupled cluster CCSD energy : -8.0197063432478721 Iter. 2: Coupled cluster CCSD energy : -8.0224437757762921 Iter. 3: Coupled cluster CCSD energy : -8.0225346368853767 Iter. 4: Coupled cluster CCSD energy : -8.0225893615524786 Iter. 5: Coupled cluster CCSD energy : -8.0225920290827304 Iter. 6: Coupled cluster CCSD energy : -8.0225917825198110 Iter. 7: Coupled cluster CCSD energy : -8.0225930714048506 Iter. 8: Coupled cluster CCSD energy : -8.0225937949313266 Iter. 9: Coupled cluster CCSD energy : -8.0225936780353386 Iter. 10: Coupled cluster CCSD energy : -8.0225936328697216 Iter. 11: Coupled cluster CCSD energy : -8.0225936263876143 CCSD energy converged to within 0.10D-07 is -8.022593626388 Final 2-norm of the CC vector function: 7.06060072D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0142807154 Total CCSD energy: -8.0225936264 +--------------------------------------------+ ! 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 0.1311333826 3.5683208574 2 0.2301614589 6.2630118894 3 0.2492458976 6.7823258816 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891460243761550 @@ 1 2 -7.792432167453702 @@ 1 3 -7.773347728816804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3319 % Double Excitation Contribution : 9.6681 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883906 | | 1 1 | 2 1 | 2 | | 0.212151 | | 1 1 | 3 1 | 3 | | 0.251739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6124 % Double Excitation Contribution : 8.3876 % ||T1||/||T2|| : 3.3049 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 | | 0.818768 | | 1 1 | 3 1 | 3 | | -0.481599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4953 % Double Excitation Contribution : 8.5047 % ||T1||/||T2|| : 3.2800 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 | | -0.344468 | | 1 1 | 2 1 | 2 | | 0.421414 | | 1 1 | 3 1 | 3 | | 0.768917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058325 -------------------------- 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 0.1174365000 3.1956097220 2 0.2093580224 5.6969215845 3 0.2462050427 6.6995800123 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.905157126378362 @@ 1 2 -7.813235604004330 @@ 1 3 -7.776388583650997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.0000 % / 1.3300 % ||T1||/||T2|| : 8.6131 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 | | 0.874007 | | 1 1 | 2 1 | 2 | | 0.339524 | | 1 1 | 4 1 | 4 | | 0.222395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution (+/-): 0.0000 % / 1.6142 % ||T1||/||T2|| : 7.8071 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 | | -0.227345 | | 1 1 | 2 1 | 2 | | 0.776627 | | 1 1 | 3 1 | 3 | | -0.495482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.0000 % / 2.1921 % ||T1||/||T2|| : 6.6797 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 | | -0.387470 | | 1 1 | 2 1 | 2 | | 0.316488 | | 1 1 | 3 1 | 3 | | 0.765405 | | 1 1 | 4 1 | 4 | | 0.331495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 ******************************************************************************* -------------------------- 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 0.1671900416 4.5494724592 2 0.2537862410 6.9058749098 3 0.3304708574 8.9925694714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855403584745737 @@ 2 2 -7.768807385435326 @@ 2 3 -7.692122768971003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 2 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 2 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7534 % Double Excitation Contribution : 9.2466 % ||T1||/||T2|| : 3.1329 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 | | 0.935444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060816 ******************************************************************************* -------------------------- 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 0.1543319862 4.1995869737 2 0.2485294300 6.7628298065 3 0.3091610053 8.4126988975 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868261640139611 @@ 2 2 -7.774064196412963 @@ 2 3 -7.713432621104205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 2 1 | 2 1 | 2 | | 0.533880 | | 2 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 2 1 | 2 1 | 2 | | 0.735582 | | 2 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9970 % Double Excitation Contribution (+/-): 0.0000 % / 2.0030 % ||T1||/||T2|| : 6.9947 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 | | -0.309857 | | 2 1 | 3 1 | 3 | | 0.924174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028305 ******************************************************************************* -------------------------- 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 0.1671900416 4.5494724592 2 0.2537862410 6.9058749098 3 0.3304708574 8.9925694714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855403584745737 @@ 3 2 -7.768807385435327 @@ 3 3 -7.692122768971004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 3 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 3 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7534 % Double Excitation Contribution : 9.2466 % ||T1||/||T2|| : 3.1329 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 | | 0.935444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060816 ******************************************************************************* -------------------------- 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 0.1543319862 4.1995869737 2 0.2485294300 6.7628298065 3 0.3091610053 8.4126988975 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868261640139610 @@ 3 2 -7.774064196412965 @@ 3 3 -7.713432621104205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 3 1 | 2 1 | 2 | | 0.533880 | | 3 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 3 1 | 2 1 | 2 | | 0.735582 | | 3 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9970 % Double Excitation Contribution (+/-): 0.0000 % / 2.0030 % ||T1||/||T2|| : 6.9947 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 | | -0.309857 | | 3 1 | 3 1 | 3 | | 0.924174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028305 ******************************************************************************* -------------------------- 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 0.3264500043 8.8831564924 2 0.5647563488 15.3678019931 3 0.6832100809 18.5910920074 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.696143622087085 @@ 4 2 -7.457837277553743 @@ 4 3 -7.339383545490517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4451 % Double Excitation Contribution : 9.5549 % ||T1||/||T2|| : 3.0767 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 | | 0.947920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1375 % Double Excitation Contribution : 98.8625 % ||T1||/||T2|| : 0.1073 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 | | -0.026171 | | 4 1 | 3 1 | 3 | | -0.102788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.021331 Printed all double excitations greater than 0.198859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0497 % Double Excitation Contribution : 96.9503 % ||T1||/||T2|| : 0.1774 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 | | -0.052611 | | 4 1 | 3 1 | 3 | | -0.165242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.034927 Printed all double excitations greater than 0.196927 ******************************************************************************* -------------------------- 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 0.3263349842 8.8800266368 2 0.5577978904 15.1784527069 3 0.6646526678 18.0861191105 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.696258642166585 @@ 4 2 -7.464795735998646 @@ 4 3 -7.357940958558856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6933 % Double Excitation Contribution (+/-): 0.0000 % / 2.3067 % ||T1||/||T2|| : 6.5078 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 | | 0.984822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1785 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 | -0.416379 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5160 % Double Excitation Contribution (+/-): 0.0000 % / 99.4840 % ||T1||/||T2|| : 0.0720 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 | | -0.015640 | | 4 1 | 2 1 | 2 | | 0.049749 | | 4 1 | 3 1 | 3 | | 0.049386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.014366 Printed all double excitations greater than 0.199483 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0225936263876143 Iter. 1: Coupled cluster CC3 energy : -8.0225936342972517 CC3 energy converged to within 0.10D-07 is -8.022593634297 Final 2-norm of the CC vector function: 2.58863376D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0225936264 Total CC3 energy: -8.0225936343 +--------------------------------------------+ ! 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= 0.249246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1311333999 3.5683213270 2 0.2301614587 6.2630118832 3 0.2492459021 6.7823260060 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891460234413107 @@ 1 2 -7.792432175588560 @@ 1 3 -7.773347732153414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3319 % Double Excitation Contribution : 9.6681 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883906 | | 1 1 | 2 1 | 2 | | 0.212152 | | 1 1 | 3 1 | 3 | | 0.251739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6124 % Double Excitation Contribution : 8.3876 % ||T1||/||T2|| : 3.3049 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 | | 0.818768 | | 1 1 | 3 1 | 3 | | -0.481600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4953 % Double Excitation Contribution : 8.5047 % ||T1||/||T2|| : 3.2800 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 | | -0.344468 | | 1 1 | 2 1 | 2 | | 0.421414 | | 1 1 | 3 1 | 3 | | 0.768917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058325 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= 0.249246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131133 3.568321 2 0.230161 6.263012 3 0.249246 6.782326 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 -7.773347732153415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3319 % Double Excitation Contribution : 9.6681 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883906 | | 1 1 | 2 1 | 2 | | 0.212152 | | 1 1 | 3 1 | 3 | | 0.251739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6124 % Double Excitation Contribution : 8.3876 % ||T1||/||T2|| : 3.3049 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 | | 0.818768 | | 1 1 | 3 1 | 3 | | -0.481600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4953 % Double Excitation Contribution : 8.5047 % ||T1||/||T2|| : 3.2800 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 | | -0.344468 | | 1 1 | 2 1 | 2 | | 0.421414 | | 1 1 | 3 1 | 3 | | 0.768917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058325 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= 0.230161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131133 3.568321 2 0.230161 6.263012 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 -7.792432175588560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3319 % Double Excitation Contribution : 9.6681 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883906 | | 1 1 | 2 1 | 2 | | 0.212152 | | 1 1 | 3 1 | 3 | | 0.251739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6124 % Double Excitation Contribution : 8.3876 % ||T1||/||T2|| : 3.3049 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 | | 0.818768 | | 1 1 | 3 1 | 3 | | -0.481600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057923 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131133 3.568321 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 -7.891460234413107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3319 % Double Excitation Contribution : 9.6681 % ||T1||/||T2|| : 3.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883906 | | 1 1 | 2 1 | 2 | | 0.212152 | | 1 1 | 3 1 | 3 | | 0.251739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062187 -------------------------- 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= 0.246205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174364947 3.1956095769 2 0.2093580368 5.6969219768 3 0.2462050495 6.6995801969 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.905157139620528 @@ 1 2 -7.813235597498856 @@ 1 3 -7.776388584778790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.0000 % / 1.3300 % ||T1||/||T2|| : 8.6131 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 | | 0.874007 | | 1 1 | 2 1 | 2 | | 0.339524 | | 1 1 | 4 1 | 4 | | 0.222395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution (+/-): 0.0000 % / 1.6142 % ||T1||/||T2|| : 7.8071 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 | | -0.227345 | | 1 1 | 2 1 | 2 | | 0.776627 | | 1 1 | 3 1 | 3 | | -0.495482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.0000 % / 2.1921 % ||T1||/||T2|| : 6.6797 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 | | -0.387470 | | 1 1 | 2 1 | 2 | | 0.316488 | | 1 1 | 3 1 | 3 | | 0.765405 | | 1 1 | 4 1 | 4 | | 0.331495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 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= 0.246205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117436 3.195610 2 0.209358 5.696922 3 0.246205 6.699580 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 -7.776388584778790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.0000 % / 1.3300 % ||T1||/||T2|| : 8.6131 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 | | 0.874007 | | 1 1 | 2 1 | 2 | | 0.339524 | | 1 1 | 4 1 | 4 | | 0.222395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution (+/-): 0.0000 % / 1.6142 % ||T1||/||T2|| : 7.8071 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 | | -0.227345 | | 1 1 | 2 1 | 2 | | 0.776627 | | 1 1 | 3 1 | 3 | | -0.495482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.0000 % / 2.1921 % ||T1||/||T2|| : 6.6797 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 | | -0.387470 | | 1 1 | 2 1 | 2 | | 0.316488 | | 1 1 | 3 1 | 3 | | 0.765405 | | 1 1 | 4 1 | 4 | | 0.331495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 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= 0.209358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117436 3.195610 2 0.209358 5.696922 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 -7.813235597498856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.0000 % / 1.3300 % ||T1||/||T2|| : 8.6131 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 | | 0.874007 | | 1 1 | 2 1 | 2 | | 0.339524 | | 1 1 | 4 1 | 4 | | 0.222395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution (+/-): 0.0000 % / 1.6142 % ||T1||/||T2|| : 7.8071 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 | | -0.227345 | | 1 1 | 2 1 | 2 | | 0.776627 | | 1 1 | 3 1 | 3 | | -0.495482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025410 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117436 3.195610 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 -7.905157139620528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.0000 % / 1.3300 % ||T1||/||T2|| : 8.6131 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 | | 0.874007 | | 1 1 | 2 1 | 2 | | 0.339524 | | 1 1 | 4 1 | 4 | | 0.222395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 ******************************************************************************* -------------------------- 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= 0.330471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671900458 4.5494725733 2 0.2537862449 6.9058750181 3 0.3304708604 8.9925695533 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855403588463233 @@ 2 2 -7.768807389362939 @@ 2 3 -7.692122773868404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 2 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 2 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7534 % Double Excitation Contribution : 9.2466 % ||T1||/||T2|| : 3.1329 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 | | 0.935444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060816 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= 0.330471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167190 4.549473 2 0.253786 6.905875 3 0.330471 8.992570 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 -7.692122773868403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 2 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 2 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7534 % Double Excitation Contribution : 9.2466 % ||T1||/||T2|| : 3.1329 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 | | 0.935444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060816 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= 0.253786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167190 4.549473 2 0.253786 6.905875 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 -7.768807389362939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 2 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 2 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167190 4.549473 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 -7.855403588463233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 2 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 ******************************************************************************* -------------------------- 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= 0.309161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543319934 4.1995871676 2 0.2485294369 6.7628299941 3 0.3091610146 8.4126991504 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868261640924143 @@ 2 2 -7.774064197428410 @@ 2 3 -7.713432619718923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 2 1 | 2 1 | 2 | | 0.533880 | | 2 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 2 1 | 2 1 | 2 | | 0.735582 | | 2 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9970 % Double Excitation Contribution (+/-): 0.0000 % / 2.0030 % ||T1||/||T2|| : 6.9947 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 | | -0.309857 | | 2 1 | 3 1 | 3 | | 0.924174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028305 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= 0.309161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154332 4.199587 2 0.248529 6.762830 3 0.309161 8.412699 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 -7.713432619718923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 2 1 | 2 1 | 2 | | 0.533880 | | 2 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 2 1 | 2 1 | 2 | | 0.735582 | | 2 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9970 % Double Excitation Contribution (+/-): 0.0000 % / 2.0030 % ||T1||/||T2|| : 6.9947 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 | | -0.309857 | | 2 1 | 3 1 | 3 | | 0.924174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028305 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= 0.248529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154332 4.199587 2 0.248529 6.762830 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 -7.774064197428409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 2 1 | 2 1 | 2 | | 0.533880 | | 2 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 2 1 | 2 1 | 2 | | 0.735582 | | 2 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154332 4.199587 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 -7.868261640924143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 2 1 | 2 1 | 2 | | 0.533880 | | 2 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 ******************************************************************************* -------------------------- 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= 0.330471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671900458 4.5494725733 2 0.2537862449 6.9058750181 3 0.3304708604 8.9925695533 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855403588463233 @@ 3 2 -7.768807389362941 @@ 3 3 -7.692122773868404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 3 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 3 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7534 % Double Excitation Contribution : 9.2466 % ||T1||/||T2|| : 3.1329 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 | | 0.935444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060816 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= 0.330471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167190 4.549473 2 0.253786 6.905875 3 0.330471 8.992570 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 -7.692122773868404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 3 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 3 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7534 % Double Excitation Contribution : 9.2466 % ||T1||/||T2|| : 3.1329 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 | | 0.935444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060816 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= 0.253786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167190 4.549473 2 0.253786 6.905875 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 -7.768807389362941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 3 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8186 % Double Excitation Contribution : 9.1814 % ||T1||/||T2|| : 3.1451 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 | | -0.497043 | | 3 1 | 2 1 | 2 | | 0.788825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060602 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167190 4.549473 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 -7.855403588463233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9901 % Double Excitation Contribution : 10.0099 % ||T1||/||T2|| : 2.9984 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 | | 0.808484 | | 3 1 | 2 1 | 2 | | 0.467466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 ******************************************************************************* -------------------------- 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= 0.309161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543319934 4.1995871676 2 0.2485294369 6.7628299941 3 0.3091610146 8.4126991504 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868261640924143 @@ 3 2 -7.774064197428411 @@ 3 3 -7.713432619718924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 3 1 | 2 1 | 2 | | 0.533880 | | 3 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 3 1 | 2 1 | 2 | | 0.735582 | | 3 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9970 % Double Excitation Contribution (+/-): 0.0000 % / 2.0030 % ||T1||/||T2|| : 6.9947 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 | | -0.309857 | | 3 1 | 3 1 | 3 | | 0.924174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028305 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= 0.309161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154332 4.199587 2 0.248529 6.762830 3 0.309161 8.412699 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 -7.713432619718924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 3 1 | 2 1 | 2 | | 0.533880 | | 3 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 3 1 | 2 1 | 2 | | 0.735582 | | 3 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9970 % Double Excitation Contribution (+/-): 0.0000 % / 2.0030 % ||T1||/||T2|| : 6.9947 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 | | -0.309857 | | 3 1 | 3 1 | 3 | | 0.924174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028305 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= 0.248529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154332 4.199587 2 0.248529 6.762830 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 -7.774064197428411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 3 1 | 2 1 | 2 | | 0.533880 | | 3 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.0000 % / 2.2054 % ||T1||/||T2|| : 6.6591 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 | | -0.596048 | | 3 1 | 2 1 | 2 | | 0.735582 | | 3 1 | 3 1 | 3 | | 0.206036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154332 4.199587 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 -7.868261640924143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1408 % Double Excitation Contribution (+/-): 0.0000 % / 1.8592 % ||T1||/||T2|| : 7.2654 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 | | 0.779489 | | 3 1 | 2 1 | 2 | | 0.533880 | | 3 1 | 3 1 | 3 | | 0.264489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027271 ******************************************************************************* -------------------------- 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= 0.683210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3264500082 8.8831565985 2 0.5647563567 15.3678022070 3 0.6832100886 18.5910922173 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.696143626097649 @@ 4 2 -7.457837277604596 @@ 4 3 -7.339383545688432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4451 % Double Excitation Contribution : 9.5549 % ||T1||/||T2|| : 3.0767 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 | | 0.947920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1375 % Double Excitation Contribution : 98.8625 % ||T1||/||T2|| : 0.1073 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 | | -0.026171 | | 4 1 | 3 1 | 3 | | -0.102788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.021331 Printed all double excitations greater than 0.198859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0497 % Double Excitation Contribution : 96.9503 % ||T1||/||T2|| : 0.1774 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 | | -0.052611 | | 4 1 | 3 1 | 3 | | -0.165242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.034927 Printed all double excitations greater than 0.196927 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= 0.683210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326450 8.883157 2 0.564756 15.367802 3 0.683210 18.591092 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 -7.339383545688432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4451 % Double Excitation Contribution : 9.5549 % ||T1||/||T2|| : 3.0767 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 | | 0.947920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1375 % Double Excitation Contribution : 98.8625 % ||T1||/||T2|| : 0.1073 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 | | -0.026171 | | 4 1 | 3 1 | 3 | | -0.102788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.021331 Printed all double excitations greater than 0.198859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0497 % Double Excitation Contribution : 96.9503 % ||T1||/||T2|| : 0.1774 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 | | -0.052611 | | 4 1 | 3 1 | 3 | | -0.165242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.034927 Printed all double excitations greater than 0.196927 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= 0.564756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326450 8.883157 2 0.564756 15.367802 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 -7.457837277604595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4451 % Double Excitation Contribution : 9.5549 % ||T1||/||T2|| : 3.0767 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 | | 0.947920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1375 % Double Excitation Contribution : 98.8625 % ||T1||/||T2|| : 0.1073 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 | | -0.026171 | | 4 1 | 3 1 | 3 | | -0.102788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.021331 Printed all double excitations greater than 0.198859 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326450 8.883157 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 -7.696143626097649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4451 % Double Excitation Contribution : 9.5549 % ||T1||/||T2|| : 3.0767 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 | | 0.947920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 ******************************************************************************* -------------------------- 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= 0.664653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3263349923 8.8800268556 2 0.5577978983 15.1784529221 3 0.6646526758 18.0861193264 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.696258642034416 @@ 4 2 -7.464795735998626 @@ 4 3 -7.357940958534498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6933 % Double Excitation Contribution (+/-): 0.0000 % / 2.3067 % ||T1||/||T2|| : 6.5078 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 | | 0.984822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1785 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 | -0.416379 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5160 % Double Excitation Contribution (+/-): 0.0000 % / 99.4840 % ||T1||/||T2|| : 0.0720 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 | | -0.015640 | | 4 1 | 2 1 | 2 | | 0.049749 | | 4 1 | 3 1 | 3 | | 0.049386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.014366 Printed all double excitations greater than 0.199483 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= 0.664653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326335 8.880027 2 0.557798 15.178453 3 0.664653 18.086119 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 -7.357940958534498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6933 % Double Excitation Contribution (+/-): 0.0000 % / 2.3067 % ||T1||/||T2|| : 6.5078 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 | | 0.984822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1785 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 | -0.416379 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5160 % Double Excitation Contribution (+/-): 0.0000 % / 99.4840 % ||T1||/||T2|| : 0.0720 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 | | -0.015640 | | 4 1 | 2 1 | 2 | | 0.049749 | | 4 1 | 3 1 | 3 | | 0.049386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.014366 Printed all double excitations greater than 0.199483 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= 0.557798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326335 8.880027 2 0.557798 15.178453 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 -7.464795735998626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6933 % Double Excitation Contribution (+/-): 0.0000 % / 2.3067 % ||T1||/||T2|| : 6.5078 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 | | 0.984822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1785 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 | -0.416379 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 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= 0.326335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326335 8.880027 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 -7.696258642034416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6933 % Double Excitation Contribution (+/-): 0.0000 % / 2.3067 % ||T1||/||T2|| : 6.5078 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 | | 0.984822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030376 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9866670432 Total MP2 energy: -8.0141701607 Total CC2 energy: -8.0142807154 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1400252 | 3.81028 | 30731.969 | 95.74 | | ^1A1 | 2 | 0.2381606 | 6.48068 | 52270.201 | 96.43 | | ^1A1 | 3 | 0.2552845 | 6.94665 | 56028.475 | 95.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1204384 | 3.27730 | 26433.183 | 99.48 | | ^3A1 | 2 | 0.2125247 | 5.78309 | 46643.778 | 99.31 | | ^3A1 | 3 | 0.2516760 | 6.84845 | 55236.499 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1758434 | 4.78494 | 38593.159 | 95.15 | | ^1B1 | 2 | 0.2606469 | 7.09256 | 57205.393 | 95.45 | | ^1B1 | 3 | 0.3395457 | 9.23951 | 74521.670 | 96.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1602299 | 4.36008 | 35166.408 | 99.38 | | ^3B1 | 2 | 0.2541444 | 6.91562 | 55778.239 | 98.99 | | ^3B1 | 3 | 0.3153150 | 8.58016 | 69203.639 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1758434 | 4.78494 | 38593.159 | 95.15 | | ^1B2 | 2 | 0.2606469 | 7.09256 | 57205.393 | 95.45 | | ^1B2 | 3 | 0.3395457 | 9.23951 | 74521.670 | 96.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1602299 | 4.36008 | 35166.408 | 99.38 | | ^3B2 | 2 | 0.2541444 | 6.91562 | 55778.239 | 98.99 | | ^3B2 | 3 | 0.3153150 | 8.58016 | 69203.639 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3343831 | 9.09903 | 73388.609 | 95.29 | | ^1A2 | 2 | 0.6660183 | 18.12328 | 146174.118 | 0.08 | | ^1A2 | 3 | 0.7517293 | 20.45559 | 164985.501 | 5.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3352307 | 9.12209 | 73574.624 | 99.18 | | ^3A2 | 2 | 0.6657363 | 18.11561 | 146112.235 | 0.00 | | ^3A2 | 3 | 0.7524041 | 20.47396 | 165133.620 | 3.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8742555583 2 ^1A1 -7.7761201541 3 ^1A1 -7.7589961966 1 ^3A1 -7.8938422696 2 ^3A1 -7.8017560233 3 ^3A1 -7.7626047051 1 ^1B1 -7.8384373426 2 ^1B1 -7.7536337657 3 ^1B1 -7.6747349991 1 ^3B1 -7.8540507691 2 ^3B1 -7.7601363586 3 ^3B1 -7.6989657343 1 ^1B2 -7.8384373426 2 ^1B2 -7.7536337657 3 ^1B2 -7.6747349991 1 ^3B2 -7.8540507691 2 ^3B2 -7.7601363586 3 ^3B2 -7.6989657343 1 ^1A2 -7.6798976047 2 ^1A2 -7.3482624209 3 ^1A2 -7.2625514530 1 ^3A2 -7.6790500599 2 ^3A2 -7.3485443838 3 ^3A2 -7.2618765720 Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0142807154 Total CCSD energy: -8.0225936264 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.451 | 90.33 | | ^1A1 | 2 | 0.2301615 | 6.26301 | 50514.601 | 91.61 | | ^1A1 | 3 | 0.2492459 | 6.78233 | 54703.151 | 91.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1174365 | 3.19561 | 25774.332 | 98.67 | | ^3A1 | 2 | 0.2093580 | 5.69692 | 45948.774 | 98.39 | | ^3A1 | 3 | 0.2462050 | 6.69958 | 54035.760 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1671900 | 4.54947 | 36693.972 | 89.99 | | ^1B1 | 2 | 0.2537862 | 6.90587 | 55699.641 | 90.82 | | ^1B1 | 3 | 0.3304709 | 8.99257 | 72529.969 | 90.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1543320 | 4.19959 | 33871.955 | 98.14 | | ^3B1 | 2 | 0.2485294 | 6.76283 | 54545.905 | 97.79 | | ^3B1 | 3 | 0.3091610 | 8.41270 | 67852.997 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1671900 | 4.54947 | 36693.972 | 89.99 | | ^1B2 | 2 | 0.2537862 | 6.90587 | 55699.641 | 90.82 | | ^1B2 | 3 | 0.3304709 | 8.99257 | 72529.969 | 90.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1543320 | 4.19959 | 33871.955 | 98.14 | | ^3B2 | 2 | 0.2485294 | 6.76283 | 54545.905 | 97.79 | | ^3B2 | 3 | 0.3091610 | 8.41270 | 67852.997 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3264500 | 8.88316 | 71647.494 | 90.45 | | ^1A2 | 2 | 0.5647563 | 15.36780 | 123949.690 | 1.14 | | ^1A2 | 3 | 0.6832101 | 18.59109 | 149947.279 | 3.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3263350 | 8.88003 | 71622.250 | 97.69 | | ^3A2 | 2 | 0.5577979 | 15.17845 | 122422.485 | 0.00 | | ^3A2 | 3 | 0.6646527 | 18.08612 | 145874.398 | 0.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8914602438 2 ^1A1 -7.7924321675 3 ^1A1 -7.7733477288 1 ^3A1 -7.9051571264 2 ^3A1 -7.8132356040 3 ^3A1 -7.7763885837 1 ^1B1 -7.8554035847 2 ^1B1 -7.7688073854 3 ^1B1 -7.6921227690 1 ^3B1 -7.8682616401 2 ^3B1 -7.7740641964 3 ^3B1 -7.7134326211 1 ^1B2 -7.8554035847 2 ^1B2 -7.7688073854 3 ^1B2 -7.6921227690 1 ^3B2 -7.8682616401 2 ^3B2 -7.7740641964 3 ^3B2 -7.7134326211 1 ^1A2 -7.6961436221 2 ^1A2 -7.4578372776 3 ^1A2 -7.3393835455 1 ^3A2 -7.6962586422 2 ^3A2 -7.4647957360 3 ^3A2 -7.3579409586 Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0225936264 Total CC3 energy: -8.0225936343 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.454 | 90.33 | | ^1A1 | 2 | 0.2301615 | 6.26301 | 50514.601 | 91.61 | | ^1A1 | 3 | 0.2492459 | 6.78233 | 54703.152 | 91.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1174365 | 3.19561 | 25774.331 | 98.67 | | ^3A1 | 2 | 0.2093580 | 5.69692 | 45948.778 | 98.39 | | ^3A1 | 3 | 0.2462050 | 6.69958 | 54035.762 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1671900 | 4.54947 | 36693.973 | 89.99 | | ^1B1 | 2 | 0.2537862 | 6.90588 | 55699.642 | 90.82 | | ^1B1 | 3 | 0.3304709 | 8.99257 | 72529.970 | 90.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1543320 | 4.19959 | 33871.957 | 98.14 | | ^3B1 | 2 | 0.2485294 | 6.76283 | 54545.906 | 97.79 | | ^3B1 | 3 | 0.3091610 | 8.41270 | 67852.999 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1671900 | 4.54947 | 36693.973 | 89.99 | | ^1B2 | 2 | 0.2537862 | 6.90588 | 55699.642 | 90.82 | | ^1B2 | 3 | 0.3304709 | 8.99257 | 72529.970 | 90.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1543320 | 4.19959 | 33871.957 | 98.14 | | ^3B2 | 2 | 0.2485294 | 6.76283 | 54545.906 | 97.79 | | ^3B2 | 3 | 0.3091610 | 8.41270 | 67852.999 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3264500 | 8.88316 | 71647.495 | 90.45 | | ^1A2 | 2 | 0.5647564 | 15.36780 | 123949.692 | 1.14 | | ^1A2 | 3 | 0.6832101 | 18.59109 | 149947.281 | 3.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3263350 | 8.88003 | 71622.251 | 97.69 | | ^3A2 | 2 | 0.5577979 | 15.17845 | 122422.487 | 0.00 | | ^3A2 | 3 | 0.6646527 | 18.08612 | 145874.400 | 0.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8914602344 2 ^1A1 -7.7924321756 3 ^1A1 -7.7733477322 1 ^3A1 -7.9051571396 2 ^3A1 -7.8132355975 3 ^3A1 -7.7763885848 1 ^1B1 -7.8554035885 2 ^1B1 -7.7688073894 3 ^1B1 -7.6921227739 1 ^3B1 -7.8682616409 2 ^3B1 -7.7740641974 3 ^3B1 -7.7134326197 1 ^1B2 -7.8554035885 2 ^1B2 -7.7688073894 3 ^1B2 -7.6921227739 1 ^3B2 -7.8682616409 2 ^3B2 -7.7740641974 3 ^3B2 -7.7134326197 1 ^1A2 -7.6961436261 2 ^1A2 -7.4578372776 3 ^1A2 -7.3393835457 1 ^3A2 -7.6962586420 2 ^3A2 -7.4647957360 3 ^3A2 -7.3579409585 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 275.865 43.324 Date and time (Linux) : Wed Oct 9 17:26:44 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 37 seconds Total wall time used in DALTON: 43.44 seconds Date and time (Linux) : Wed Oct 9 17:26:44 2019 Host name : nazare020.cluster