************************************************************************ *************** 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 17:21:41 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 -0.32657035 Isotope 1 1 : 0.00000000 0.00000000 2.27342965 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 -0.3265703536 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.668178 0.000000 1.000000 0.000000 IC 1.668178 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 302952.78 MHz ( 10.105417 cm-1) @ Nuclear repulsion energy : 1.153846153846 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 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 1.29371859 3.28830444 10.96860295 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.08 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 -2.490144 -0.580400 -0.166641 -0.066814 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 17:21:41 2019 Host name : nazare064.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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** 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 -7.94120916743 5.11D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.957720 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97158053195 1.35D-01 -3.04D-02 2 0 0 0 Virial theorem: -V/T = 1.981839 @ MULPOP Li 0.20; H -0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.97427327939 2.24D-02 -2.69D-03 2 0 0 0 Virial theorem: -V/T = 1.987344 @ MULPOP Li 0.04; H -0.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.97440825234 2.75D-03 -1.35D-04 2 0 0 0 Virial theorem: -V/T = 1.987865 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 5 -7.97441095420 3.56D-04 -2.70D-06 2 0 0 0 Virial theorem: -V/T = 1.987858 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 6 -7.97441101288 1.03D-04 -5.87D-08 2 0 0 0 Virial theorem: -V/T = 1.987864 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 7 -7.97441101985 1.36D-05 -6.97D-09 2 0 0 0 Virial theorem: -V/T = 1.987866 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 8 -7.97441101996 1.73D-06 -1.06D-10 2 0 0 0 Virial theorem: -V/T = 1.987867 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 9 -7.97441101996 1.76D-07 -1.10D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.974411019958 1.76D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43633381 -0.31192483 0.00524279 0.09835566 0.15148915 0.30819210 0.37190754 0.71423482 0.77721100 0.95341012 2.04914037 2 B1 0.04447517 0.18267770 0.36589474 1.81112984 3 B2 0.04447517 0.18267770 0.36589474 1.81112984 4 A2 0.37190754 E(LUMO) : 0.00524279 au (symmetry 1) - E(HOMO) : -0.31192483 au (symmetry 1) ------------------------------------------ gap : 0.31716762 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.974411019958 @ Nuclear repulsion: 1.153846153846 @ Electronic energy: -9.128257173804 @ Final gradient norm: 0.000000175792 Date and time (Linux) : Wed Oct 9 17:21:41 2019 Host name : nazare064.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 0.9953 -0.0259 -0.1107 0.0119 0.2960 0.2224 -0.0000 2 Li :s -0.0070 0.3674 -0.0512 0.0064 1.0645 0.6474 -0.0000 3 Li :s -0.0029 0.0853 0.8481 -0.7648 -1.5523 -0.4171 -0.0000 4 Li :pz -0.0179 0.3359 -0.1620 0.3388 -0.9128 0.5708 -0.0000 5 Li :pz 0.0034 -0.0145 -0.5007 -1.0759 0.3699 -0.2358 0.0000 6 Li :dxx 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 -0.5000 7 Li :dyy 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 0.5000 8 Li :dzz -0.0049 0.0334 0.0321 -0.0018 0.0718 -0.4147 0.0000 9 H :s 0.0107 0.7091 -0.1175 0.1605 -0.0246 -0.1687 0.0000 10 H :s 0.0136 -0.1952 -0.0885 0.4191 0.4595 -0.1812 0.0000 11 H :pz -0.0011 -0.0179 0.0053 -0.0074 -0.0309 -0.0003 0.0000 Orbital 8 9 10 11 1 Li :s -0.9600 -1.6087 -0.5727 -1.5145 2 Li :s -3.7855 -3.4528 -2.1664 -3.8549 3 Li :s -0.4449 0.3602 0.1766 0.1354 4 Li :pz -0.1490 -3.1822 -0.9116 -2.0673 5 Li :pz -0.0988 0.1199 0.3425 0.2188 6 Li :dxx 0.9975 0.4091 0.6098 0.6645 7 Li :dyy 0.9975 0.4091 0.6098 0.6645 8 Li :dzz 0.9980 -1.0365 0.0156 -0.0482 9 H :s -0.6836 -0.1462 2.3937 0.0009 10 H :s 1.1565 5.1734 -1.4238 3.0104 11 H :pz 0.0075 0.0418 -0.0459 -1.2249 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0664 -1.2711 0.1456 -0.2619 2 Li :px 0.9551 0.8556 -0.0479 0.0890 3 Li :dxz -0.0515 0.1115 0.9969 -0.3313 4 H :px 0.0091 -0.0094 -0.0127 1.0777 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0664 -1.2711 0.1456 -0.2619 2 Li :py 0.9551 0.8556 -0.0479 0.0890 3 Li :dyz -0.0515 0.1115 0.9969 -0.3313 4 H :py 0.0091 -0.0094 -0.0127 1.0777 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:41 2019 Host name : nazare064.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 -2.4363 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 : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.9976116436138005 Iter. 1: Coupled cluster CC2 energy : -7.9976102311111168 Iter. 2: Coupled cluster CC2 energy : -7.9977003481162390 Iter. 3: Coupled cluster CC2 energy : -7.9977100763571736 Iter. 4: Coupled cluster CC2 energy : -7.9977081500226115 Iter. 5: Coupled cluster CC2 energy : -7.9977082945263334 Iter. 6: Coupled cluster CC2 energy : -7.9977083003527856 CC2 energy converged to within 0.10D-07 is -7.997708300353 Final 2-norm of the CC vector function: 6.62912917D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9744110200 Total MP2 energy: -7.9976116436 Total CC2 energy: -7.9977083004 +--------------------------------------------+ ! 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: 75 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 0.1473976338 4.0108936453 2 0.2538348496 6.9071976189 3 0.2883423541 7.8461945809 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.850310666540641 @@ 1 2 -7.743873450733131 @@ 1 3 -7.709365946273277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2775 % Double Excitation Contribution : 3.7225 % ||T1||/||T2|| : 5.0856 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 | | 0.935077 | | 1 1 | 3 1 | 3 | | 0.263747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090937 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.117665 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.078723 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.062663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2492 % Double Excitation Contribution : 2.7508 % ||T1||/||T2|| : 5.9459 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 | | 0.969579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051065 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117785 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.033647 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.052764 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.035223 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9822 % Double Excitation Contribution : 4.0178 % ||T1||/||T2|| : 4.8876 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 | | -0.277266 | | 1 1 | 3 1 | 3 | | 0.928797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099371 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.112705 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.082174 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040089 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1280173678 3.4835297812 2 0.2220446160 6.0421413570 3 0.2885967281 7.8531164503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.869690932537827 @@ 1 2 -7.775663684379920 @@ 1 3 -7.709111572242492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5061 % Double Excitation Contribution (+/-): 0.0000 % / 0.4939 % ||T1||/||T2|| : 14.1938 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 | | 0.894007 | | 1 1 | 2 1 | 2 | | -0.335516 | | 1 1 | 3 1 | 3 | | 0.222582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039745 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036859 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.032571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4000 % Double Excitation Contribution (+/-): 0.0000 % / 0.6000 % ||T1||/||T2|| : 12.8709 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 | | 0.306455 | | 1 1 | 2 1 | 2 | | 0.907193 | | 1 1 | 3 1 | 3 | | 0.221580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055112 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018085 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.024843 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.021081 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.031749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.0000 % / 0.9411 % ||T1||/||T2|| : 10.2598 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 | | -0.287275 | | 1 1 | 3 1 | 3 | | 0.941556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036067 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038844 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053594 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.041343 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.033889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1848259897 5.0293710166 2 0.2900348800 7.8922505531 3 0.4558212903 12.4035282601 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.812882310693446 @@ 2 2 -7.707673420385975 @@ 2 3 -7.541887010100176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5656 % Double Excitation Contribution : 4.4344 % ||T1||/||T2|| : 4.6423 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 | | 0.908950 | | 2 1 | 2 1 | 2 | | -0.356121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095559 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120622 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085421 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.066314 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1164 % Double Excitation Contribution : 3.8836 % ||T1||/||T2|| : 4.9749 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 | | 0.357389 | | 2 1 | 2 1 | 2 | | 0.911925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068713 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.081678 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.090779 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.092769 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9399 % Double Excitation Contribution : 3.0601 % ||T1||/||T2|| : 5.6284 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 | | -0.982795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045801 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042357 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058469 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084071 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.074850 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.038310 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034986 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1649520382 4.4885732886 2 0.2773092546 7.5459686723 3 0.4092419008 11.1360385967 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.832756262117172 @@ 2 2 -7.720399045739731 @@ 2 3 -7.588466399582177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.0000 % / 0.5528 % ||T1||/||T2|| : 13.4130 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 | | 0.851577 | | 2 1 | 2 1 | 2 | | -0.480403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029270 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043949 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029341 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.014949 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.029197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1811 % Double Excitation Contribution (+/-): 0.0000 % / 0.8189 % ||T1||/||T2|| : 11.0050 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 | | 0.504655 | | 2 1 | 2 1 | 2 | | 0.837721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027638 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039972 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024556 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020580 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030929 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.042097 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028559 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3979 % Double Excitation Contribution (+/-): 0.0000 % / 0.6021 % ||T1||/||T2|| : 12.8488 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 | | -0.252674 | | 2 1 | 3 1 | 3 | | -0.960538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020885 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018966 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034044 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039391 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030981 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015519 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1848259897 5.0293710166 2 0.2900348800 7.8922505531 3 0.4558212903 12.4035282601 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.812882310693446 @@ 3 2 -7.707673420385974 @@ 3 3 -7.541887010100175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5656 % Double Excitation Contribution : 4.4344 % ||T1||/||T2|| : 4.6423 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 | | 0.908950 | | 3 1 | 2 1 | 2 | | -0.356121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095559 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120622 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085421 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.066314 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1164 % Double Excitation Contribution : 3.8836 % ||T1||/||T2|| : 4.9749 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 | | 0.357389 | | 3 1 | 2 1 | 2 | | 0.911925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068713 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.081678 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.090779 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.092769 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9399 % Double Excitation Contribution : 3.0601 % ||T1||/||T2|| : 5.6284 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 | | -0.982795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045801 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042357 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058469 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084071 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.074850 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.038310 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1649520382 4.4885732886 2 0.2773092546 7.5459686723 3 0.4092419008 11.1360385967 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.832756262117172 @@ 3 2 -7.720399045739731 @@ 3 3 -7.588466399582177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.0000 % / 0.5528 % ||T1||/||T2|| : 13.4130 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 | | 0.851577 | | 3 1 | 2 1 | 2 | | -0.480403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029270 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043949 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029341 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.014949 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.029197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1811 % Double Excitation Contribution (+/-): 0.0000 % / 0.8189 % ||T1||/||T2|| : 11.0050 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 | | 0.504655 | | 3 1 | 2 1 | 2 | | 0.837721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027638 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039972 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024556 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020580 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030929 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.042097 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028559 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3979 % Double Excitation Contribution (+/-): 0.0000 % / 0.6021 % ||T1||/||T2|| : 12.8488 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 | | -0.252674 | | 3 1 | 3 1 | 3 | | -0.960538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020885 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018966 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034044 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039391 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030981 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015519 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4426169620 12.0442202118 2 0.7134587241 19.4141994592 3 0.8510025329 23.1569568861 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.555091338315440 @@ 4 2 -7.284249576259978 @@ 4 3 -7.146705767462959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4044 % Double Excitation Contribution : 4.5956 % ||T1||/||T2|| : 4.5563 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 | | 0.976752 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050586 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043912 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043912 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.053972 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.086421 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.100226 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.099460 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.976752 Printed all double excitations greater than 0.042875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2211 % Double Excitation Contribution : 99.7789 % ||T1||/||T2|| : 0.0471 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 | | 0.047017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.047017 Printed all double excitations greater than 0.199779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.707102 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4408743663 11.9968017685 2 0.7127999968 19.3962745785 3 0.8510026619 23.1569603967 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.556833934097766 @@ 4 2 -7.284908303527647 @@ 4 3 -7.146705638450340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3903 % Double Excitation Contribution (+/-): 0.0000 % / 0.6097 % ||T1||/||T2|| : 12.7679 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 | | 0.996947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.034283 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.045286 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.037259 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.996947 Printed all double excitations greater than 0.015616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3963 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 : 23.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution (+/-): 0.0000 % / 99.9999 % ||T1||/||T2|| : 0.0012 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 | | -0.001188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999999 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000238 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9977083003527856 Iter. 1: Coupled cluster CCSD energy : -8.0035522857420496 Iter. 2: Coupled cluster CCSD energy : -8.0059594667255425 Iter. 3: Coupled cluster CCSD energy : -8.0060739573721786 Iter. 4: Coupled cluster CCSD energy : -8.0061342437120384 Iter. 5: Coupled cluster CCSD energy : -8.0061272314418801 Iter. 6: Coupled cluster CCSD energy : -8.0061262509066964 Iter. 7: Coupled cluster CCSD energy : -8.0061283840006983 Iter. 8: Coupled cluster CCSD energy : -8.0061288818854734 Iter. 9: Coupled cluster CCSD energy : -8.0061288255615342 Iter. 10: Coupled cluster CCSD energy : -8.0061288013905365 Iter. 11: Coupled cluster CCSD energy : -8.0061288032856179 CCSD energy converged to within 0.10D-07 is -8.006128803286 Final 2-norm of the CC vector function: 3.21004435D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9744110200 Total RSTAR energy: -7.9977083004 Total CCSD energy: -8.0061288033 +--------------------------------------------+ ! 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: 75 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 0.1382352534 3.7615725923 2 0.2445468797 6.6544590998 3 0.2816078637 7.6629397769 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.867893549861560 @@ 1 2 -7.761581923623967 @@ 1 3 -7.724520939540871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.906562 | | 1 1 | 3 1 | 3 | | 0.262089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9651 % Double Excitation Contribution : 7.0349 % ||T1||/||T2|| : 3.6352 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 | | 0.942982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192837 Printed all double excitations greater than 0.053047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8399 % Double Excitation Contribution : 8.1601 % ||T1||/||T2|| : 3.3548 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 | | -0.284457 | | 1 1 | 3 1 | 3 | | 0.902681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114167 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156984 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.130085 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.126575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057132 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1251057046 3.4042993937 2 0.2188016650 5.9538961708 3 0.2812148846 7.6522462699 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.881023098723927 @@ 1 2 -7.787327138333906 @@ 1 3 -7.724913918704702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7697 % Double Excitation Contribution (+/-): 0.0000 % / 1.2303 % ||T1||/||T2|| : 8.9600 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 | | 0.901333 | | 1 1 | 2 1 | 2 | | -0.304310 | | 1 1 | 3 1 | 3 | | 0.234085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5567 % Double Excitation Contribution (+/-): 0.0000 % / 1.4433 % ||T1||/||T2|| : 8.2636 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 | | 0.252040 | | 1 1 | 2 1 | 2 | | 0.920584 | | 1 1 | 3 1 | 3 | | 0.218580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8211 % Double Excitation Contribution (+/-): 0.0000 % / 2.1789 % ||T1||/||T2|| : 6.7003 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 | | -0.295140 | | 1 1 | 3 1 | 3 | | 0.931274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038455 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058301 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.079052 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.065798 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.064507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029522 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1756865431 4.7806740235 2 0.2816722383 7.6646914982 3 0.4461033923 12.1390908052 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.830442260235038 @@ 2 2 -7.724456564966107 @@ 2 3 -7.560025410987499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 2 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 2 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7693 % Double Excitation Contribution : 8.2307 % ||T1||/||T2|| : 3.3391 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 | | -0.954991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057378 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1596816972 4.3451600148 2 0.2710192155 7.3748080024 3 0.4029143514 10.9638572202 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.846447106050097 @@ 2 2 -7.735109587741743 @@ 2 3 -7.603214451864965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 2 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 2 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1908 % Double Excitation Contribution (+/-): 0.0000 % / 1.8092 % ||T1||/||T2|| : 7.3669 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 | | -0.224208 | | 2 1 | 3 1 | 3 | | -0.961980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026902 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1756865431 4.7806740235 2 0.2816722383 7.6646914982 3 0.4461033923 12.1390908052 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.830442260235037 @@ 3 2 -7.724456564966107 @@ 3 3 -7.560025410987498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 3 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 3 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7693 % Double Excitation Contribution : 8.2307 % ||T1||/||T2|| : 3.3391 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 | | -0.954991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057378 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1596816972 4.3451600148 2 0.2710192155 7.3748080024 3 0.4029143514 10.9638572202 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.846447106050096 @@ 3 2 -7.735109587741744 @@ 3 3 -7.603214451864968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 3 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 3 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1908 % Double Excitation Contribution (+/-): 0.0000 % / 1.8092 % ||T1||/||T2|| : 7.3669 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 | | -0.224208 | | 3 1 | 3 1 | 3 | | -0.961980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026902 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4304299919 11.7125958840 2 0.5995496078 16.3145747311 3 0.6967608051 18.9598259705 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.575698811426570 @@ 4 2 -7.406579195471947 @@ 4 3 -7.309367998167265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3872 % Double Excitation Contribution : 10.6128 % ||T1||/||T2|| : 2.9022 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 | | 0.945448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.945448 Printed all double excitations greater than 0.065155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0126 % Double Excitation Contribution : 98.9874 % ||T1||/||T2|| : 0.1011 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 | | -0.100627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.100627 Printed all double excitations greater than 0.198985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.631106 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304757 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631107 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4312602673 11.7351888277 2 0.5827875790 15.8584567245 3 0.7017239469 19.0948799292 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.574868535996051 @@ 4 2 -7.423341224300923 @@ 4 3 -7.304404856356384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9333 % Double Excitation Contribution (+/-): 0.0000 % / 2.0667 % ||T1||/||T2|| : 6.8838 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 | | 0.989613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8585 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 | -0.541336 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1915 % Double Excitation Contribution (+/-): 0.0000 % / 99.8085 % ||T1||/||T2|| : 0.0438 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 | | 0.043756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.629471 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.301450 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.629456 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.008751 Printed all double excitations greater than 0.199808 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0061288032856179 Iter. 1: Coupled cluster CC3 energy : -8.0061288077003248 CC3 energy converged to within 0.10D-07 is -8.006128807700 Final 2-norm of the CC vector function: 1.03198007D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9744110200 Total RSTAR energy: -8.0061288033 Total CC3 energy: -8.0061288077 +--------------------------------------------+ ! 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: 75 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= 0.281608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382352622 3.7615728306 2 0.2445468811 6.6544591377 3 0.2816078678 7.6629398876 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.867893545517019 @@ 1 2 -7.761581926644847 @@ 1 3 -7.724520939887680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.906562 | | 1 1 | 3 1 | 3 | | 0.262089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9651 % Double Excitation Contribution : 7.0349 % ||T1||/||T2|| : 3.6352 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 | | 0.942982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192837 Printed all double excitations greater than 0.053047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8399 % Double Excitation Contribution : 8.1601 % ||T1||/||T2|| : 3.3548 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 | | -0.284457 | | 1 1 | 3 1 | 3 | | 0.902681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114167 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156984 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.130085 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.126575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057132 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= 0.281608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138235 3.761573 2 0.244547 6.654459 3 0.281608 7.662940 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 -7.724520939887680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.906562 | | 1 1 | 3 1 | 3 | | 0.262089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9651 % Double Excitation Contribution : 7.0349 % ||T1||/||T2|| : 3.6352 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 | | 0.942982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192837 Printed all double excitations greater than 0.053047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8399 % Double Excitation Contribution : 8.1601 % ||T1||/||T2|| : 3.3548 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 | | -0.284457 | | 1 1 | 3 1 | 3 | | 0.902681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114167 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156984 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.130085 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.126575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057132 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= 0.244547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138235 3.761573 2 0.244547 6.654459 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 -7.761581926644847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.906562 | | 1 1 | 3 1 | 3 | | 0.262089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9651 % Double Excitation Contribution : 7.0349 % ||T1||/||T2|| : 3.6352 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 | | 0.942982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192837 Printed all double excitations greater than 0.053047 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138235 3.761573 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 -7.867893545517018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.906562 | | 1 1 | 3 1 | 3 | | 0.262089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.281215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1251057050 3.4042994050 2 0.2188016725 5.9538963768 3 0.2812148894 7.6522464022 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.881023102721264 @@ 1 2 -7.787327135177360 @@ 1 3 -7.724913918257809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7697 % Double Excitation Contribution (+/-): 0.0000 % / 1.2303 % ||T1||/||T2|| : 8.9600 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 | | 0.901333 | | 1 1 | 2 1 | 2 | | -0.304310 | | 1 1 | 3 1 | 3 | | 0.234085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5567 % Double Excitation Contribution (+/-): 0.0000 % / 1.4433 % ||T1||/||T2|| : 8.2636 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 | | 0.252040 | | 1 1 | 2 1 | 2 | | 0.920584 | | 1 1 | 3 1 | 3 | | 0.218580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8211 % Double Excitation Contribution (+/-): 0.0000 % / 2.1789 % ||T1||/||T2|| : 6.7003 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 | | -0.295140 | | 1 1 | 3 1 | 3 | | 0.931274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038455 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058301 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.079052 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.065798 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.064507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029522 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= 0.281215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125106 3.404299 2 0.218802 5.953896 3 0.281215 7.652246 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 -7.724913918257809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7697 % Double Excitation Contribution (+/-): 0.0000 % / 1.2303 % ||T1||/||T2|| : 8.9600 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 | | 0.901333 | | 1 1 | 2 1 | 2 | | -0.304310 | | 1 1 | 3 1 | 3 | | 0.234085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5567 % Double Excitation Contribution (+/-): 0.0000 % / 1.4433 % ||T1||/||T2|| : 8.2636 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 | | 0.252040 | | 1 1 | 2 1 | 2 | | 0.920584 | | 1 1 | 3 1 | 3 | | 0.218580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8211 % Double Excitation Contribution (+/-): 0.0000 % / 2.1789 % ||T1||/||T2|| : 6.7003 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 | | -0.295140 | | 1 1 | 3 1 | 3 | | 0.931274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038455 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058301 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.079052 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.065798 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.064507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029522 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= 0.218802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125106 3.404299 2 0.218802 5.953896 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 -7.787327135177360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7697 % Double Excitation Contribution (+/-): 0.0000 % / 1.2303 % ||T1||/||T2|| : 8.9600 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 | | 0.901333 | | 1 1 | 2 1 | 2 | | -0.304310 | | 1 1 | 3 1 | 3 | | 0.234085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5567 % Double Excitation Contribution (+/-): 0.0000 % / 1.4433 % ||T1||/||T2|| : 8.2636 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 | | 0.252040 | | 1 1 | 2 1 | 2 | | 0.920584 | | 1 1 | 3 1 | 3 | | 0.218580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024027 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125106 3.404299 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 -7.881023102721264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7697 % Double Excitation Contribution (+/-): 0.0000 % / 1.2303 % ||T1||/||T2|| : 8.9600 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 | | 0.901333 | | 1 1 | 2 1 | 2 | | -0.304310 | | 1 1 | 3 1 | 3 | | 0.234085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022184 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.446103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1756865468 4.7806741242 2 0.2816722421 7.6646916019 3 0.4461033958 12.1390909004 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.830442260947048 @@ 2 2 -7.724456565568411 @@ 2 3 -7.560025411904151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 2 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 2 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7693 % Double Excitation Contribution : 8.2307 % ||T1||/||T2|| : 3.3391 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 | | -0.954991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057378 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= 0.446103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175687 4.780674 2 0.281672 7.664692 3 0.446103 12.139091 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 -7.560025411904151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 2 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 2 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7693 % Double Excitation Contribution : 8.2307 % ||T1||/||T2|| : 3.3391 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 | | -0.954991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057378 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= 0.281672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175687 4.780674 2 0.281672 7.664692 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 -7.724456565568411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 2 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 2 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175687 4.780674 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 -7.830442260947048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 2 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.402914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1596817018 4.3451601383 2 0.2710192202 7.3748081281 3 0.4029143569 10.9638573685 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.846447105924162 @@ 2 2 -7.735109587539922 @@ 2 3 -7.603214450831174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 2 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 2 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1908 % Double Excitation Contribution (+/-): 0.0000 % / 1.8092 % ||T1||/||T2|| : 7.3669 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 | | -0.224208 | | 2 1 | 3 1 | 3 | | -0.961980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026902 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= 0.402914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159682 4.345160 2 0.271019 7.374808 3 0.402914 10.963857 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 -7.603214450831174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 2 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 2 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1908 % Double Excitation Contribution (+/-): 0.0000 % / 1.8092 % ||T1||/||T2|| : 7.3669 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 | | -0.224208 | | 2 1 | 3 1 | 3 | | -0.961980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026902 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= 0.271019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159682 4.345160 2 0.271019 7.374808 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 -7.735109587539922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 2 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 2 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159682 4.345160 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 -7.846447105924162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 2 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.446103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1756865468 4.7806741242 2 0.2816722421 7.6646916019 3 0.4461033958 12.1390909004 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.830442260947048 @@ 3 2 -7.724456565568411 @@ 3 3 -7.560025411904151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 3 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 3 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7693 % Double Excitation Contribution : 8.2307 % ||T1||/||T2|| : 3.3391 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 | | -0.954991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057378 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= 0.446103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175687 4.780674 2 0.281672 7.664692 3 0.446103 12.139091 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 -7.560025411904151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 3 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 3 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7693 % Double Excitation Contribution : 8.2307 % ||T1||/||T2|| : 3.3391 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 | | -0.954991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057378 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= 0.281672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175687 4.780674 2 0.281672 7.664692 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 -7.724456565568412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 3 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 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 | | 0.373416 | | 3 1 | 2 1 | 2 | | 0.878921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175687 4.780674 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 -7.830442260947048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.878053 | | 3 1 | 2 1 | 2 | | -0.364263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.402914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1596817018 4.3451601383 2 0.2710192202 7.3748081281 3 0.4029143569 10.9638573685 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.846447105924162 @@ 3 2 -7.735109587539922 @@ 3 3 -7.603214450831174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 3 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 3 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1908 % Double Excitation Contribution (+/-): 0.0000 % / 1.8092 % ||T1||/||T2|| : 7.3669 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 | | -0.224208 | | 3 1 | 3 1 | 3 | | -0.961980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026902 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= 0.402914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159682 4.345160 2 0.271019 7.374808 3 0.402914 10.963857 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 -7.603214450831174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 3 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 3 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1908 % Double Excitation Contribution (+/-): 0.0000 % / 1.8092 % ||T1||/||T2|| : 7.3669 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 | | -0.224208 | | 3 1 | 3 1 | 3 | | -0.961980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026902 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= 0.271019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159682 4.345160 2 0.271019 7.374808 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 -7.735109587539922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 3 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.0000 % / 1.9843 % ||T1||/||T2|| : 7.0281 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 | | 0.491831 | | 3 1 | 2 1 | 2 | | 0.841036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159682 4.345160 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 -7.846447105924162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3290 % Double Excitation Contribution (+/-): 0.0000 % / 1.6710 % ||T1||/||T2|| : 7.6709 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 | | 0.851740 | | 3 1 | 2 1 | 2 | | -0.473388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.696761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4304299956 11.7125959849 2 0.5995496123 16.3145748522 3 0.6967608095 18.9598260906 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.575698812130509 @@ 4 2 -7.406579195439722 @@ 4 3 -7.309367998167263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3872 % Double Excitation Contribution : 10.6128 % ||T1||/||T2|| : 2.9022 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 | | 0.945448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.189090 Printed all double excitations greater than 0.065155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0126 % Double Excitation Contribution : 98.9874 % ||T1||/||T2|| : 0.1011 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 | | -0.100627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.020125 Printed all double excitations greater than 0.198985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.631106 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304757 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631107 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.696761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430430 11.712596 2 0.599550 16.314575 3 0.696761 18.959826 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 -7.309367998167263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3872 % Double Excitation Contribution : 10.6128 % ||T1||/||T2|| : 2.9022 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 | | 0.945448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.945448 Printed all double excitations greater than 0.065155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0126 % Double Excitation Contribution : 98.9874 % ||T1||/||T2|| : 0.1011 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 | | -0.100627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.100627 Printed all double excitations greater than 0.198985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.631106 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304757 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631107 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.599550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430430 11.712596 2 0.599550 16.314575 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 -7.406579195439721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3872 % Double Excitation Contribution : 10.6128 % ||T1||/||T2|| : 2.9022 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 | | 0.945448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.945448 Printed all double excitations greater than 0.065155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0126 % Double Excitation Contribution : 98.9874 % ||T1||/||T2|| : 0.1011 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 | | -0.100627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.100627 Printed all double excitations greater than 0.198985 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430430 11.712596 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 -7.575698812130509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3872 % Double Excitation Contribution : 10.6128 % ||T1||/||T2|| : 2.9022 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 | | 0.945448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.945448 Printed all double excitations greater than 0.065155 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.701724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4312602722 11.7351889623 2 0.5827875834 15.8584568447 3 0.7017239513 19.0948800495 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.574868535463273 @@ 4 2 -7.423341224300922 @@ 4 3 -7.304404856350952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9333 % Double Excitation Contribution (+/-): 0.0000 % / 2.0667 % ||T1||/||T2|| : 6.8838 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 | | 0.989613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8585 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 | -0.541336 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1915 % Double Excitation Contribution (+/-): 0.0000 % / 99.8085 % ||T1||/||T2|| : 0.0438 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 | | 0.043756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.629471 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.301450 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.629456 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.008751 Printed all double excitations greater than 0.199808 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= 0.701724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431260 11.735189 2 0.582788 15.858457 3 0.701724 19.094880 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 -7.304404856350952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9333 % Double Excitation Contribution (+/-): 0.0000 % / 2.0667 % ||T1||/||T2|| : 6.8838 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 | | 0.989613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8585 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 | -0.541336 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1915 % Double Excitation Contribution (+/-): 0.0000 % / 99.8085 % ||T1||/||T2|| : 0.0438 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 | | 0.043756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.629471 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.301450 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.629456 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.043756 Printed all double excitations greater than 0.199808 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= 0.582788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431260 11.735189 2 0.582788 15.858457 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 -7.423341224300922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9333 % Double Excitation Contribution (+/-): 0.0000 % / 2.0667 % ||T1||/||T2|| : 6.8838 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 | | 0.989613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8585 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 | -0.541336 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 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= 0.431260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431260 11.735189 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 -7.574868535463272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9333 % Double Excitation Contribution (+/-): 0.0000 % / 2.0667 % ||T1||/||T2|| : 6.8838 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 | | 0.989613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028752 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9744110200 Total MP2 energy: -7.9976116436 Total CC2 energy: -7.9977083004 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1473976 | 4.01089 | 32350.041 | 96.28 | | ^1A1 | 2 | 0.2538348 | 6.90720 | 55710.310 | 97.25 | | ^1A1 | 3 | 0.2883424 | 7.84619 | 63283.831 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1280174 | 3.48353 | 28096.564 | 99.51 | | ^3A1 | 2 | 0.2220446 | 6.04214 | 48733.160 | 99.40 | | ^3A1 | 3 | 0.2885967 | 7.85312 | 63339.660 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1848260 | 5.02937 | 40564.616 | 95.57 | | ^1B1 | 2 | 0.2900349 | 7.89225 | 63655.298 | 96.12 | | ^1B1 | 3 | 0.4558213 | 12.40353 | 100041.209 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1649520 | 4.48857 | 36202.787 | 99.45 | | ^3B1 | 2 | 0.2773093 | 7.54597 | 60862.346 | 99.18 | | ^3B1 | 3 | 0.4092419 | 11.13604 | 89818.214 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1848260 | 5.02937 | 40564.616 | 95.57 | | ^1B2 | 2 | 0.2900349 | 7.89225 | 63655.298 | 96.12 | | ^1B2 | 3 | 0.4558213 | 12.40353 | 100041.209 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1649520 | 4.48857 | 36202.787 | 99.45 | | ^3B2 | 2 | 0.2773093 | 7.54597 | 60862.346 | 99.18 | | ^3B2 | 3 | 0.4092419 | 11.13604 | 89818.214 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4426170 | 12.04422 | 97143.194 | 95.40 | | ^1A2 | 2 | 0.7134587 | 19.41420 | 156586.089 | 0.22 | | ^1A2 | 3 | 0.8510025 | 23.15696 | 186773.465 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4408744 | 11.99680 | 96760.738 | 99.39 | | ^3A2 | 2 | 0.7128000 | 19.39627 | 156441.515 | 0.00 | | ^3A2 | 3 | 0.8510027 | 23.15696 | 186773.494 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8503106665 2 ^1A1 -7.7438734507 3 ^1A1 -7.7093659463 1 ^3A1 -7.8696909325 2 ^3A1 -7.7756636844 3 ^3A1 -7.7091115722 1 ^1B1 -7.8128823107 2 ^1B1 -7.7076734204 3 ^1B1 -7.5418870101 1 ^3B1 -7.8327562621 2 ^3B1 -7.7203990457 3 ^3B1 -7.5884663996 1 ^1B2 -7.8128823107 2 ^1B2 -7.7076734204 3 ^1B2 -7.5418870101 1 ^3B2 -7.8327562621 2 ^3B2 -7.7203990457 3 ^3B2 -7.5884663996 1 ^1A2 -7.5550913383 2 ^1A2 -7.2842495763 3 ^1A2 -7.1467057675 1 ^3A2 -7.5568339341 2 ^3A2 -7.2849083035 3 ^3A2 -7.1467056385 Total SCF energy: -7.9744110200 Total RSTAR energy: -7.9977083004 Total CCSD energy: -8.0061288033 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1382353 | 3.76157 | 30339.131 | 91.24 | | ^1A1 | 2 | 0.2445469 | 6.65446 | 53671.836 | 92.97 | | ^1A1 | 3 | 0.2816079 | 7.66294 | 61805.782 | 91.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1251057 | 3.40430 | 27457.528 | 98.77 | | ^3A1 | 2 | 0.2188017 | 5.95390 | 48021.414 | 98.56 | | ^3A1 | 3 | 0.2812149 | 7.65225 | 61719.533 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1756865 | 4.78067 | 38558.739 | 90.69 | | ^1B1 | 2 | 0.2816722 | 7.66469 | 61819.910 | 91.39 | | ^1B1 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1596817 | 4.34516 | 35046.081 | 98.33 | | ^3B1 | 2 | 0.2710192 | 7.37481 | 59481.842 | 98.02 | | ^3B1 | 3 | 0.4029144 | 10.96386 | 88429.478 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1756865 | 4.78067 | 38558.739 | 90.69 | | ^1B2 | 2 | 0.2816722 | 7.66469 | 61819.910 | 91.39 | | ^1B2 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1596817 | 4.34516 | 35046.081 | 98.33 | | ^3B2 | 2 | 0.2710192 | 7.37481 | 59481.842 | 98.02 | | ^3B2 | 3 | 0.4029144 | 10.96386 | 88429.478 | 98.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4304300 | 11.71260 | 94468.463 | 89.39 | | ^1A2 | 2 | 0.5995496 | 16.31457 | 131585.928 | 1.01 | | ^1A2 | 3 | 0.6967608 | 18.95983 | 152921.319 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4312603 | 11.73519 | 94650.687 | 97.93 | | ^3A2 | 2 | 0.5827876 | 15.85846 | 127907.088 | 0.00 | | ^3A2 | 3 | 0.7017239 | 19.09488 | 154010.603 | 0.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8678935499 2 ^1A1 -7.7615819236 3 ^1A1 -7.7245209395 1 ^3A1 -7.8810230987 2 ^3A1 -7.7873271383 3 ^3A1 -7.7249139187 1 ^1B1 -7.8304422602 2 ^1B1 -7.7244565650 3 ^1B1 -7.5600254110 1 ^3B1 -7.8464471061 2 ^3B1 -7.7351095877 3 ^3B1 -7.6032144519 1 ^1B2 -7.8304422602 2 ^1B2 -7.7244565650 3 ^1B2 -7.5600254110 1 ^3B2 -7.8464471061 2 ^3B2 -7.7351095877 3 ^3B2 -7.6032144519 1 ^1A2 -7.5756988114 2 ^1A2 -7.4065791955 3 ^1A2 -7.3093679982 1 ^3A2 -7.5748685360 2 ^3A2 -7.4233412243 3 ^3A2 -7.3044048564 Total SCF energy: -7.9744110200 Total RSTAR energy: -8.0061288033 Total CC3 energy: -8.0061288077 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1382353 | 3.76157 | 30339.133 | 91.24 | | ^1A1 | 2 | 0.2445469 | 6.65446 | 53671.836 | 92.97 | | ^1A1 | 3 | 0.2816079 | 7.66294 | 61805.782 | 91.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1251057 | 3.40430 | 27457.528 | 98.77 | | ^3A1 | 2 | 0.2188017 | 5.95390 | 48021.416 | 98.56 | | ^3A1 | 3 | 0.2812149 | 7.65225 | 61719.534 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1756865 | 4.78067 | 38558.740 | 90.69 | | ^1B1 | 2 | 0.2816722 | 7.66469 | 61819.911 | 91.39 | | ^1B1 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1596817 | 4.34516 | 35046.082 | 98.33 | | ^3B1 | 2 | 0.2710192 | 7.37481 | 59481.843 | 98.02 | | ^3B1 | 3 | 0.4029144 | 10.96386 | 88429.479 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1756865 | 4.78067 | 38558.740 | 90.69 | | ^1B2 | 2 | 0.2816722 | 7.66469 | 61819.911 | 91.39 | | ^1B2 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1596817 | 4.34516 | 35046.082 | 98.33 | | ^3B2 | 2 | 0.2710192 | 7.37481 | 59481.843 | 98.02 | | ^3B2 | 3 | 0.4029144 | 10.96386 | 88429.479 | 98.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4304300 | 11.71260 | 94468.464 | 89.39 | | ^1A2 | 2 | 0.5995496 | 16.31457 | 131585.929 | 1.01 | | ^1A2 | 3 | 0.6967608 | 18.95983 | 152921.320 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4312603 | 11.73519 | 94650.688 | 97.93 | | ^3A2 | 2 | 0.5827876 | 15.85846 | 127907.089 | 0.00 | | ^3A2 | 3 | 0.7017240 | 19.09488 | 154010.604 | 0.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8678935455 2 ^1A1 -7.7615819266 3 ^1A1 -7.7245209399 1 ^3A1 -7.8810231027 2 ^3A1 -7.7873271352 3 ^3A1 -7.7249139183 1 ^1B1 -7.8304422609 2 ^1B1 -7.7244565656 3 ^1B1 -7.5600254119 1 ^3B1 -7.8464471059 2 ^3B1 -7.7351095875 3 ^3B1 -7.6032144508 1 ^1B2 -7.8304422609 2 ^1B2 -7.7244565656 3 ^1B2 -7.5600254119 1 ^3B2 -7.8464471059 2 ^3B2 -7.7351095875 3 ^3B2 -7.6032144508 1 ^1A2 -7.5756988121 2 ^1A2 -7.4065791954 3 ^1A2 -7.3093679982 1 ^3A2 -7.5748685355 2 ^3A2 -7.4233412243 3 ^3A2 -7.3044048564 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 115.775 16.047 Date and time (Linux) : Wed Oct 9 17:21:57 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 56 seconds Total wall time used in DALTON: 16.15 seconds Date and time (Linux) : Wed Oct 9 17:21:57 2019 Host name : nazare064.cluster