************************************************************************ *************** 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 17:18:39 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.200 ******************************************************************* *********** 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 -0.15072478 Isotope 1 1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.355351 0.000000 1.000000 0.000000 IC 0.355351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1422194.98 MHz ( 47.439318 cm-1) @ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213 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: 0.04 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 -2.600267 -0.480772 -0.151549 -0.071412 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 17:18:39 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 -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 -7.42401734250 1.04D+00 -7.42D+00 2 0 0 0 Virial theorem: -V/T = 1.805566 @ MULPOP Li 0.46; H -0.46; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.48872850826 2.25D-01 -6.47D-02 2 0 0 0 Virial theorem: -V/T = 1.858816 @ MULPOP Li -0.67; H 0.67; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.49665362899 6.20D-02 -7.93D-03 2 0 0 0 Virial theorem: -V/T = 1.867328 @ MULPOP Li -0.93; H 0.93; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.49849731576 2.82D-02 -1.84D-03 2 0 0 0 Virial theorem: -V/T = 1.868550 @ MULPOP Li -0.96; H 0.96; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.49913040689 6.79D-03 -6.33D-04 2 0 0 0 Virial theorem: -V/T = 1.868864 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 6 -7.49917645039 1.45D-03 -4.60D-05 2 0 0 0 Virial theorem: -V/T = 1.868878 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 7 -7.49917839938 1.14D-04 -1.95D-06 2 0 0 0 Virial theorem: -V/T = 1.868904 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 8 -7.49917840478 1.35D-05 -5.40D-09 2 0 0 0 Virial theorem: -V/T = 1.868905 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 9 -7.49917840483 1.79D-06 -4.90D-11 2 0 0 0 Virial theorem: -V/T = 1.868906 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 10 -7.49917840483 3.72D-07 -8.60D-13 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.499178404829 3.72D-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 -2.63733808 -0.29471246 0.00097525 0.08876938 0.13411018 0.35030371 0.36959419 0.64793686 0.81747066 1.63129507 3.29096513 2 B1 0.04373098 0.16495240 0.36880107 1.57076713 3 B2 0.04373098 0.16495240 0.36880107 1.57076713 4 A2 0.36959419 E(LUMO) : 0.00097525 au (symmetry 1) - E(HOMO) : -0.29471246 au (symmetry 1) ------------------------------------------ gap : 0.29568771 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.499178404829 @ Nuclear repulsion: 2.500000000000 @ Electronic energy: -9.999178404829 @ Final gradient norm: 0.000000372181 Date and time (Linux) : Wed Oct 9 17:18:39 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 1.0131 0.0768 -0.0577 0.0999 -0.1369 0.0618 0.0000 2 Li :s 0.0832 1.1233 -0.0616 0.3336 -0.7742 0.2834 0.0000 3 Li :s -0.0250 -0.0871 0.8834 -0.6116 1.5558 0.1817 -0.0000 4 Li :pz 0.0393 0.6479 -0.2893 0.6798 0.7702 -0.0703 0.0000 5 Li :pz -0.0028 -0.1111 -0.4403 -1.1333 -0.3019 0.1217 -0.0000 6 Li :dxx 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 -0.5000 7 Li :dyy 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 0.5000 8 Li :dzz 0.0099 -0.0063 -0.0041 0.0231 -0.1759 0.4795 -0.0000 9 H :s 0.1408 0.9220 -0.2460 0.2482 -0.1586 0.2794 -0.0000 10 H :s -0.1976 -0.9160 0.1236 -0.2358 -0.2769 -0.4707 -0.0000 11 H :pz -0.0157 -0.0208 0.0182 -0.0275 0.0450 -0.0256 -0.0000 Orbital 8 9 10 11 1 Li :s -0.2135 -0.1520 -3.7010 5.6572 2 Li :s -1.9933 -0.2965 -10.6954 12.3201 3 Li :s -0.6418 0.4037 1.3428 -1.4147 4 Li :pz 0.5977 -0.1011 -2.7735 2.8162 5 Li :pz -0.2327 -0.2615 0.4984 -0.4837 6 Li :dxx 0.7143 -0.4512 1.4201 -1.6167 7 Li :dyy 0.7143 -0.4512 1.4201 -1.6167 8 Li :dzz 0.9268 -0.3817 0.7165 -1.1882 9 H :s -0.7449 -2.6577 -0.2255 -0.6408 10 H :s 0.1704 4.0346 6.1591 -6.3966 11 H :pz -0.0793 0.0785 1.1702 0.7740 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.1013 -1.2749 0.1156 -0.5454 2 Li :px 0.9297 0.8897 -0.0271 0.2431 3 Li :dxz -0.0581 0.0833 0.9961 -0.2879 4 H :px 0.0208 0.0033 -0.0042 1.1285 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.1013 -1.2749 0.1156 -0.5454 2 Li :py 0.9297 0.8897 -0.0271 0.2431 3 Li :dyz -0.0581 0.0833 0.9961 -0.2879 4 H :py 0.0208 0.0033 -0.0042 1.1285 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 17:18:39 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.5345725084701778 Iter. 1: Coupled cluster CC2 energy : -7.5345707352626361 Iter. 2: Coupled cluster CC2 energy : -7.5347133735862855 Iter. 3: Coupled cluster CC2 energy : -7.5347224130411616 Iter. 4: Coupled cluster CC2 energy : -7.5347176596218786 Iter. 5: Coupled cluster CC2 energy : -7.5347188097369759 Iter. 6: Coupled cluster CC2 energy : -7.5347189133472954 Iter. 7: Coupled cluster CC2 energy : -7.5347187838123491 Iter. 8: Coupled cluster CC2 energy : -7.5347187841297547 CC2 energy converged to within 0.10D-07 is -7.534718784130 Final 2-norm of the CC vector function: 1.07716043D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4991784048 Total MP2 energy: -7.5345725085 Total CC2 energy: -7.5347187841 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0991426403 2.6978084759 2 0.2290130303 6.2317615556 3 0.2451076499 6.6697184329 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.435576143861825 @@ 1 2 -7.305705753866525 @@ 1 3 -7.289611134279584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2149 % Double Excitation Contribution : 2.7851 % ||T1||/||T2|| : 5.9081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902071 | | 1 1 | 3 2 | 12 | | -0.342137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.076268 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.086445 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.070803 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.051807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.033377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0475 % Double Excitation Contribution : 2.9525 % ||T1||/||T2|| : 5.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.198888 | | 1 1 | 2 2 | 11 | | 0.964387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.045515 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.104370 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037861 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.052372 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.069598 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.043811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9548 % Double Excitation Contribution : 4.0452 % ||T1||/||T2|| : 4.8704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.332938 | | 1 1 | 3 2 | 12 | | 0.915025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.047759 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054018 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.097407 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.096537 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.069971 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.060314 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.048189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040226 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0762636513 2.0752395178 2 0.1995648824 5.4304366908 3 0.2424959403 6.5986502012 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.458455132792466 @@ 1 2 -7.335153901694012 @@ 1 3 -7.292222843817108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5935 % Double Excitation Contribution (+/-): 0.0071 % / 0.3994 % ||T1||/||T2|| : 15.6519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.871766 | | 1 1 | 2 2 | 11 | | -0.355163 | | 1 1 | 3 2 | 12 | | -0.285248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.026565 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.012811 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032536 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.025569 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.021021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.012752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.0038 % / 0.6767 % ||T1||/||T2|| : 12.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.273197 | | 1 1 | 2 2 | 11 | | 0.883779 | | 1 1 | 3 2 | 12 | | -0.325100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052970 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.024764 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.036359 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.026477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1390 % Double Excitation Contribution (+/-): 0.0062 % / 0.8548 % ||T1||/||T2|| : 10.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.381171 | | 1 1 | 2 2 | 11 | | 0.202414 | | 1 1 | 3 2 | 12 | | 0.890437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041470 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029360 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.020647 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.042890 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.034508 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.031012 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.020703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018558 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1540985971 4.1932361319 2 0.2544380552 6.9236116767 3 0.4330084104 11.7827582224 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.380620187029522 @@ 2 2 -7.280280728965481 @@ 2 3 -7.101710373699220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8597 % Double Excitation Contribution : 4.1403 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.870056 | | 2 1 | 2 2 | 6 | | -0.448781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095021 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097453 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.077755 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.065002 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.047150 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042669 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3587 % Double Excitation Contribution : 3.6413 % ||T1||/||T2|| : 5.1442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.443296 | | 2 1 | 2 2 | 6 | | 0.875517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055539 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.072191 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.041092 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047213 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.071399 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069584 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.074270 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.045845 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.046218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0266 % Double Excitation Contribution : 2.9734 % ||T1||/||T2|| : 5.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.984892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.044420 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.040319 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.054422 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.077893 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.054938 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.075960 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034487 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1184085266 3.2220599099 2 0.2397778127 6.5246861876 3 0.3882095488 10.5637191865 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.416310257572778 @@ 2 2 -7.294940971385647 @@ 2 3 -7.146509235326330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6008 % Double Excitation Contribution (+/-): 0.0045 % / 0.3947 % ||T1||/||T2|| : 15.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.762481 | | 2 1 | 2 2 | 6 | | -0.619440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023115 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.029948 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021981 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.024508 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.0045 % / 0.8854 % ||T1||/||T2|| : 10.5531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.632656 | | 2 1 | 2 2 | 6 | | 0.757883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.035311 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041649 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028121 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030667 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021480 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028638 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032603 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022337 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4788 % Double Excitation Contribution (+/-): 0.0050 % / 0.5162 % ||T1||/||T2|| : 13.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.975460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.015228 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033609 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.033850 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.028577 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024649 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.019299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014439 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1540985971 4.1932361319 2 0.2544380552 6.9236116767 3 0.4330084104 11.7827582224 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.380620187029521 @@ 3 2 -7.280280728965481 @@ 3 3 -7.101710373699220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8597 % Double Excitation Contribution : 4.1403 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.870056 | | 3 1 | 2 2 | 6 | | -0.448781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095021 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097453 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.077755 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.065002 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.047150 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042669 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3587 % Double Excitation Contribution : 3.6413 % ||T1||/||T2|| : 5.1442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.443296 | | 3 1 | 2 2 | 6 | | 0.875517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055539 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.072191 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.041092 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047213 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.071399 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069584 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.074270 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.045845 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.046218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0266 % Double Excitation Contribution : 2.9734 % ||T1||/||T2|| : 5.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.984892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.044420 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.040319 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.054422 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.077893 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.054938 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.075960 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034487 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1184085266 3.2220599099 2 0.2397778127 6.5246861876 3 0.3882095488 10.5637191865 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.416310257572778 @@ 3 2 -7.294940971385645 @@ 3 3 -7.146509235326331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6008 % Double Excitation Contribution (+/-): 0.0045 % / 0.3947 % ||T1||/||T2|| : 15.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.762481 | | 3 1 | 2 2 | 6 | | -0.619440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023115 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.029948 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021981 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.024508 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.0045 % / 0.8854 % ||T1||/||T2|| : 10.5531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.632656 | | 3 1 | 2 2 | 6 | | 0.757883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.035311 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041649 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028121 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030667 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021480 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028638 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032603 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022337 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4788 % Double Excitation Contribution (+/-): 0.0050 % / 0.5162 % ||T1||/||T2|| : 13.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.975460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.015228 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033609 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.033850 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.028577 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024649 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.019299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014439 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4091768107 11.1342674046 2 0.6778843653 18.4461719133 3 0.7981083009 21.7176316167 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.125541973473379 @@ 4 2 -6.856834418858551 @@ 4 3 -6.736610483237882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0931 % Double Excitation Contribution : 4.9069 % ||T1||/||T2|| : 4.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.975151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.062681 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.057886 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.057886 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.070965 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.083981 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.085355 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.088474 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.063647 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.049648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3347 % Double Excitation Contribution : 99.6653 % ||T1||/||T2|| : 0.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.057852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.011570 Printed all double excitations greater than 0.199665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7176 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 2 2 | 6 5 | 38 | -0.707107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707107 | +=============================================================================+ 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: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4044001370 11.0042875017 2 0.6768868725 18.4190287532 3 0.7981113530 21.7177146688 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.130318647158743 @@ 4 2 -6.857831911668388 @@ 4 3 -6.736607431130835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4924 % Double Excitation Contribution (+/-): 0.0045 % / 0.5031 % ||T1||/||T2|| : 13.9995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997454 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.031059 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.036388 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.030778 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028222 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.023615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0032 % Double Excitation Contribution (+/-): 0.0000 % / 99.9968 % ||T1||/||T2|| : 0.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.005694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999983 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001139 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.5347187841297547 Iter. 1: Coupled cluster CCSD energy : -7.5429449298736007 Iter. 2: Coupled cluster CCSD energy : -7.5467509138249973 Iter. 3: Coupled cluster CCSD energy : -7.5469092933080608 Iter. 4: Coupled cluster CCSD energy : -7.5469916113634072 Iter. 5: Coupled cluster CCSD energy : -7.5469961250293434 Iter. 6: Coupled cluster CCSD energy : -7.5470054823775001 Iter. 7: Coupled cluster CCSD energy : -7.5470105533323384 Iter. 8: Coupled cluster CCSD energy : -7.5470096963748725 Iter. 9: Coupled cluster CCSD energy : -7.5470096452203208 Iter. 10: Coupled cluster CCSD energy : -7.5470095600626488 Iter. 11: Coupled cluster CCSD energy : -7.5470095386014524 Iter. 12: Coupled cluster CCSD energy : -7.5470095451890158 CCSD energy converged to within 0.10D-07 is -7.547009545189 Final 2-norm of the CC vector function: 5.40457503D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5347187841 Total CCSD energy: -7.5470095452 +--------------------------------------------+ ! 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: 264 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 0.0922944527 2.5114598122 2 0.2200370113 5.9875116553 3 0.2386936585 6.4951848489 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.454715092513262 @@ 1 2 -7.326972533872413 @@ 1 3 -7.308315886726643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2332 % Double Excitation Contribution : 8.7668 % ||T1||/||T2|| : 3.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.874976 | | 1 1 | 3 2 | 12 | | -0.326422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.128454 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.165205 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121551 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083789 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2166 % Double Excitation Contribution : 8.7834 % ||T1||/||T2|| : 3.2226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.931210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.113563 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.169635 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095269 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120149 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6374 % Double Excitation Contribution : 9.3626 % ||T1||/||T2|| : 3.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.336694 | | 1 1 | 3 2 | 12 | | 0.880040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.064458 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.073483 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.132093 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065712 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145020 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112863 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097321 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.190407 Printed all double excitations greater than 0.061197 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.0772162026 2.1011597556 2 0.1955353706 5.3207880958 3 0.2368611314 6.4453192515 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.469793342610778 @@ 1 2 -7.351474174596182 @@ 1 3 -7.310148413766884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9435 % Double Excitation Contribution (+/-): 0.0080 % / 1.0484 % ||T1||/||T2|| : 9.6776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877893 | | 1 1 | 2 2 | 11 | | -0.331299 | | 1 1 | 3 2 | 12 | | -0.290741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046899 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048171 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043200 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9222 % Double Excitation Contribution (+/-): 0.0028 % / 2.0751 % ||T1||/||T2|| : 6.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.230401 | | 1 1 | 2 2 | 11 | | 0.895252 | | 1 1 | 3 2 | 12 | | -0.308723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.092878 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029077 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044904 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051406 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5618 % Double Excitation Contribution (+/-): 0.0057 % / 2.4325 % ||T1||/||T2|| : 6.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.373178 | | 1 1 | 2 2 | 11 | | 0.203471 | | 1 1 | 3 2 | 12 | | 0.885209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055581 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.066207 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.034825 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072338 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055644 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049211 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1446087156 3.9350033210 2 0.2480171998 6.7488913138 3 0.4224486340 11.4954120897 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.402400829564818 @@ 2 2 -7.298992345411565 @@ 2 3 -7.124560911153742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8426 % Double Excitation Contribution : 11.1574 % ||T1||/||T2|| : 2.8218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.834780 | | 2 1 | 2 2 | 6 | | -0.437246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.148680 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157808 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.113356 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101282 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105745 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.091273 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.081074 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.188513 Printed all double excitations greater than 0.066805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2976 % Double Excitation Contribution : 9.7024 % ||T1||/||T2|| : 3.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.438971 | | 2 1 | 2 2 | 6 | | 0.842565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.066582 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.092376 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074408 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.062619 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.141326 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131991 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118045 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077255 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.190050 Printed all double excitations greater than 0.062297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6467 % Double Excitation Contribution : 10.3533 % ||T1||/||T2|| : 2.9426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.946163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.135796 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.178255 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.103707 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127204 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.133816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.189364 Printed all double excitations greater than 0.064353 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1173888223 3.1943123452 2 0.2343142334 6.3760146309 3 0.3824638553 10.4073709140 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.429620722903381 @@ 2 2 -7.312695311787952 @@ 2 3 -7.164545689852333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.0045 % / 1.5631 % ||T1||/||T2|| : 7.9241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.773339 | | 2 1 | 2 2 | 6 | | -0.599227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.051753 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059681 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040542 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041956 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040461 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030108 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5642 % Double Excitation Contribution (+/-): 0.0036 % / 2.4321 % ||T1||/||T2|| : 6.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.598560 | | 2 1 | 2 2 | 6 | | 0.775618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.055058 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061823 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042263 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046178 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047528 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.052978 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059810 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039047 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038099 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5622 % Double Excitation Contribution (+/-): 0.0047 % / 2.4331 % ||T1||/||T2|| : 6.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.968493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.089041 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.078392 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051629 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043381 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1446087156 3.9350033210 2 0.2480171998 6.7488913138 3 0.4224486340 11.4954120897 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.402400829564815 @@ 3 2 -7.298992345411565 @@ 3 3 -7.124560911153743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8426 % Double Excitation Contribution : 11.1574 % ||T1||/||T2|| : 2.8218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.834780 | | 3 1 | 2 2 | 6 | | -0.437246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.148680 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157808 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.113356 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101282 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105745 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.091273 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.081074 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.188513 Printed all double excitations greater than 0.066805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2976 % Double Excitation Contribution : 9.7024 % ||T1||/||T2|| : 3.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.438971 | | 3 1 | 2 2 | 6 | | 0.842565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.066582 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.092376 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074408 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.062619 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.141326 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131991 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118045 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077255 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.190050 Printed all double excitations greater than 0.062297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6467 % Double Excitation Contribution : 10.3533 % ||T1||/||T2|| : 2.9426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.946163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.135796 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.178255 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.103707 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127204 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.133816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.189364 Printed all double excitations greater than 0.064353 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1173888223 3.1943123452 2 0.2343142334 6.3760146309 3 0.3824638553 10.4073709140 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.429620722903381 @@ 3 2 -7.312695311787951 @@ 3 3 -7.164545689852334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.0045 % / 1.5631 % ||T1||/||T2|| : 7.9241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.773339 | | 3 1 | 2 2 | 6 | | -0.599227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.051753 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059681 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040542 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041956 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040461 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030108 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5642 % Double Excitation Contribution (+/-): 0.0036 % / 2.4321 % ||T1||/||T2|| : 6.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.598560 | | 3 1 | 2 2 | 6 | | 0.775618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.055058 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061823 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042263 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046178 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047528 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.052978 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059810 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039047 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038099 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5622 % Double Excitation Contribution (+/-): 0.0047 % / 2.4331 % ||T1||/||T2|| : 6.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.968493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.089041 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.078392 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051629 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043381 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.3859570252 10.5024249015 2 0.4769904190 12.9795695571 3 0.5842121681 15.8972217661 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.161052519980853 @@ 4 2 -7.070019126143138 @@ 4 3 -6.962797377096896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6355 % Double Excitation Contribution : 24.3645 % ||T1||/||T2|| : 1.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.869682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.154006 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.192025 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.192025 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.224994 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.108597 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.108597 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104350 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.126455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.173937 Printed all double excitations greater than 0.098721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5434 % Double Excitation Contribution : 87.4566 % ||T1||/||T2|| : 0.3787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.354167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.417573 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.437146 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.437146 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.368550 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.205550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.070833 Printed all double excitations greater than 0.187036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8972 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 2 2 | 6 5 | 38 | -0.664833 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.213411 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.664833 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.213411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 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: 202 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 0.3970918007 10.8054175561 2 0.4451556684 12.1133019252 3 0.5890885278 16.0299142649 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.149917744466588 @@ 4 2 -7.101853876820270 @@ 4 3 -6.957921017344120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6906 % Double Excitation Contribution (+/-): 0.0038 % / 2.3056 % ||T1||/||T2|| : 6.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.075895 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082600 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058911 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.051847 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.054860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0136 % / 99.9864 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.424718 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.475072 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.475069 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 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 : 16.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4433 % Double Excitation Contribution (+/-): 0.0065 % / 99.5502 % ||T1||/||T2|| : 0.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.066577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.662336 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.209879 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.662328 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.209840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.013316 Printed all double excitations greater than 0.199556 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.5470095451890158 Iter. 1: Coupled cluster CC3 energy : -7.5471086208312155 Iter. 2: Coupled cluster CC3 energy : -7.5471347020822774 Iter. 3: Coupled cluster CC3 energy : -7.5471450910234701 Iter. 4: Coupled cluster CC3 energy : -7.5471463543583921 Iter. 5: Coupled cluster CC3 energy : -7.5471465417112498 Iter. 6: Coupled cluster CC3 energy : -7.5471465734632019 Iter. 7: Coupled cluster CC3 energy : -7.5471466367357039 Iter. 8: Coupled cluster CC3 energy : -7.5471466768747408 Iter. 9: Coupled cluster CC3 energy : -7.5471466815139250 CC3 energy converged to within 0.10D-07 is -7.547146681514 Final 2-norm of the CC vector function: 2.97701713D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5470095452 Total CC3 energy: -7.5471466815 +--------------------------------------------+ ! 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: 264 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= 0.238694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0918447569 2.4992229682 2 0.2197684121 5.9802026985 3 0.2384766710 6.4892803205 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.455301924595493 @@ 1 2 -7.327378269426798 @@ 1 3 -7.308670010483294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9921 % Double Excitation Contribution : 9.0079 % ||T1||/||T2|| : 3.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.873658 | | 1 1 | 3 2 | 12 | | -0.325776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167989 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.190780 Printed all double excitations greater than 0.060026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0319 % Double Excitation Contribution : 8.9681 % ||T1||/||T2|| : 3.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.929821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120749 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4359 % Double Excitation Contribution : 9.5641 % ||T1||/||T2|| : 3.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.336438 | | 1 1 | 3 2 | 12 | | 0.879085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.065503 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.074690 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.134211 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066345 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146797 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114127 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097604 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.190196 Printed all double excitations greater than 0.061852 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= 0.238477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091845 2.499223 2 0.219768 5.980203 3 0.238477 6.489281 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 -7.308669999477866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9921 % Double Excitation Contribution : 9.0079 % ||T1||/||T2|| : 3.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.873658 | | 1 1 | 3 2 | 12 | | -0.325776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167989 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.190780 Printed all double excitations greater than 0.060026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0319 % Double Excitation Contribution : 8.9681 % ||T1||/||T2|| : 3.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.929821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120749 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4359 % Double Excitation Contribution : 9.5641 % ||T1||/||T2|| : 3.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.336438 | | 1 1 | 3 2 | 12 | | 0.879085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.065503 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.074690 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.134211 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066345 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146797 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114127 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097604 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.190196 Printed all double excitations greater than 0.061852 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= 0.219768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091846 2.499262 2 0.219769 5.980224 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.327377494783128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9921 % Double Excitation Contribution : 9.0079 % ||T1||/||T2|| : 3.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.873658 | | 1 1 | 3 2 | 12 | | -0.325777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167988 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.190780 Printed all double excitations greater than 0.060026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0319 % Double Excitation Contribution : 8.9681 % ||T1||/||T2|| : 3.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.929821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120750 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059893 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091858 2.499585 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.455288620433862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9975 % Double Excitation Contribution : 9.0025 % ||T1||/||T2|| : 3.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.873688 | | 1 1 | 3 2 | 12 | | -0.325784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130780 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167924 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123077 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.190785 Printed all double excitations greater than 0.060008 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.236861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0771799322 2.1001727871 2 0.1954352190 5.3180628321 3 0.2366587590 6.4398124172 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.469966749362404 @@ 1 2 -7.351711462525134 @@ 1 3 -7.310487922535509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9212 % Double Excitation Contribution (+/-): 0.0083 % / 1.0705 % ||T1||/||T2|| : 9.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877831 | | 1 1 | 2 2 | 11 | | -0.330776 | | 1 1 | 3 2 | 12 | | -0.291209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8714 % Double Excitation Contribution (+/-): 0.0029 % / 2.1257 % ||T1||/||T2|| : 6.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.229522 | | 1 1 | 2 2 | 11 | | 0.895504 | | 1 1 | 3 2 | 12 | | -0.307751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094561 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4995 % Double Excitation Contribution (+/-): 0.0059 % / 2.4946 % ||T1||/||T2|| : 6.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.373200 | | 1 1 | 2 2 | 11 | | 0.203252 | | 1 1 | 3 2 | 12 | | 0.884913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056331 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.067715 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035148 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073436 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056349 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049452 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.031626 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= 0.236659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077180 2.100173 2 0.195435 5.318063 3 0.236659 6.439812 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 -7.310487924665887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9212 % Double Excitation Contribution (+/-): 0.0083 % / 1.0705 % ||T1||/||T2|| : 9.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877831 | | 1 1 | 2 2 | 11 | | -0.330776 | | 1 1 | 3 2 | 12 | | -0.291209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8714 % Double Excitation Contribution (+/-): 0.0029 % / 2.1257 % ||T1||/||T2|| : 6.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.229522 | | 1 1 | 2 2 | 11 | | 0.895504 | | 1 1 | 3 2 | 12 | | -0.307751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094561 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4995 % Double Excitation Contribution (+/-): 0.0059 % / 2.4946 % ||T1||/||T2|| : 6.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.373200 | | 1 1 | 2 2 | 11 | | 0.203252 | | 1 1 | 3 2 | 12 | | 0.884913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056331 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.067715 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035148 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073436 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056349 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049452 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.031626 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= 0.195435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077179 2.100153 2 0.195435 5.318054 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 -7.351711793140440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9212 % Double Excitation Contribution (+/-): 0.0083 % / 1.0705 % ||T1||/||T2|| : 9.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877832 | | 1 1 | 2 2 | 11 | | -0.330775 | | 1 1 | 3 2 | 12 | | -0.291209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8714 % Double Excitation Contribution (+/-): 0.0029 % / 2.1257 % ||T1||/||T2|| : 6.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.229519 | | 1 1 | 2 2 | 11 | | 0.895506 | | 1 1 | 3 2 | 12 | | -0.307750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094560 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077177 2.100098 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.469969496300800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9212 % Double Excitation Contribution (+/-): 0.0083 % / 1.0705 % ||T1||/||T2|| : 9.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877832 | | 1 1 | 2 2 | 11 | | -0.330775 | | 1 1 | 3 2 | 12 | | -0.291209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020773 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.422449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442297867 3.9246921395 2 0.2477292479 6.7410557452 3 0.4221989132 11.4886168396 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.402916894846720 @@ 2 2 -7.299417433594849 @@ 2 3 -7.124947768332076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5759 % Double Excitation Contribution : 11.4241 % ||T1||/||T2|| : 2.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.833077 | | 2 1 | 2 2 | 6 | | -0.437442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188230 Printed all double excitations greater than 0.067599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0630 % Double Excitation Contribution : 9.9370 % ||T1||/||T2|| : 3.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.439681 | | 2 1 | 2 2 | 6 | | 0.840803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.189803 Printed all double excitations greater than 0.063046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3572 % Double Excitation Contribution : 10.6428 % ||T1||/||T2|| : 2.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.944594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.189058 Printed all double excitations greater than 0.065247 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= 0.422199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144230 3.924693 2 0.247729 6.741056 3 0.422199 11.488617 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 -7.124947752774981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5759 % Double Excitation Contribution : 11.4241 % ||T1||/||T2|| : 2.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.833077 | | 2 1 | 2 2 | 6 | | -0.437442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188230 Printed all double excitations greater than 0.067599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0630 % Double Excitation Contribution : 9.9370 % ||T1||/||T2|| : 3.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.439681 | | 2 1 | 2 2 | 6 | | 0.840803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.189803 Printed all double excitations greater than 0.063046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3572 % Double Excitation Contribution : 10.6428 % ||T1||/||T2|| : 2.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.944594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.189058 Printed all double excitations greater than 0.065247 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= 0.247729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144244 3.925088 2 0.247741 6.741371 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.299405866259854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5830 % Double Excitation Contribution : 11.4170 % ||T1||/||T2|| : 2.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.833125 | | 2 1 | 2 2 | 6 | | -0.437432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188237 Printed all double excitations greater than 0.067578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0688 % Double Excitation Contribution : 9.9312 % ||T1||/||T2|| : 3.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.439663 | | 2 1 | 2 2 | 6 | | 0.840847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067455 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093561 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074966 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.063043 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144357 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133780 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118989 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.189809 Printed all double excitations greater than 0.063028 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144253 3.925324 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.402893668147742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5830 % Double Excitation Contribution : 11.4170 % ||T1||/||T2|| : 2.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.833125 | | 2 1 | 2 2 | 6 | | -0.437432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188237 Printed all double excitations greater than 0.067578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.382464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172563613 3.1907078994 2 0.2341172650 6.3706548475 3 0.3821694198 10.3993589168 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.429890320177053 @@ 2 2 -7.313029416534977 @@ 2 3 -7.164977261665563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.773098 | | 2 1 | 2 2 | 6 | | -0.599207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5054 % Double Excitation Contribution (+/-): 0.0038 % / 2.4908 % ||T1||/||T2|| : 6.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.598086 | | 2 1 | 2 2 | 6 | | 0.775620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution (+/-): 0.0050 % / 2.6748 % ||T1||/||T2|| : 6.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.966679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032740 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= 0.382169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117256 3.190708 2 0.234117 6.370655 3 0.382169 10.399359 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 -7.164977260513621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.773098 | | 2 1 | 2 2 | 6 | | -0.599207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5054 % Double Excitation Contribution (+/-): 0.0038 % / 2.4908 % ||T1||/||T2|| : 6.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.598086 | | 2 1 | 2 2 | 6 | | 0.775620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution (+/-): 0.0050 % / 2.6748 % ||T1||/||T2|| : 6.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.966679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032740 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= 0.234117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117256 3.190709 2 0.234117 6.370637 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.313030078371062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.773105 | | 2 1 | 2 2 | 6 | | -0.599198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5054 % Double Excitation Contribution (+/-): 0.0038 % / 2.4908 % ||T1||/||T2|| : 6.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.598076 | | 2 1 | 2 2 | 6 | | 0.775627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056211 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042738 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046373 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047780 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053922 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039477 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031589 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117257 3.190712 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 -7.429890176922525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.773105 | | 2 1 | 2 2 | 6 | | -0.599198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.422449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442297867 3.9246921395 2 0.2477292479 6.7410557452 3 0.4221989132 11.4886168396 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.402916894846721 @@ 3 2 -7.299417433594849 @@ 3 3 -7.124947768332076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5759 % Double Excitation Contribution : 11.4241 % ||T1||/||T2|| : 2.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.833077 | | 3 1 | 2 2 | 6 | | -0.437442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188230 Printed all double excitations greater than 0.067599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0630 % Double Excitation Contribution : 9.9370 % ||T1||/||T2|| : 3.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.439681 | | 3 1 | 2 2 | 6 | | 0.840803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.189803 Printed all double excitations greater than 0.063046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3572 % Double Excitation Contribution : 10.6428 % ||T1||/||T2|| : 2.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.944594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.189058 Printed all double excitations greater than 0.065247 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= 0.422199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144230 3.924693 2 0.247729 6.741056 3 0.422199 11.488617 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 -7.124947752774981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5759 % Double Excitation Contribution : 11.4241 % ||T1||/||T2|| : 2.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.833077 | | 3 1 | 2 2 | 6 | | -0.437442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188230 Printed all double excitations greater than 0.067599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0630 % Double Excitation Contribution : 9.9370 % ||T1||/||T2|| : 3.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.439681 | | 3 1 | 2 2 | 6 | | 0.840803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.189803 Printed all double excitations greater than 0.063046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3572 % Double Excitation Contribution : 10.6428 % ||T1||/||T2|| : 2.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.944594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.189058 Printed all double excitations greater than 0.065247 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= 0.247729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144244 3.925088 2 0.247741 6.741371 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.299405866259854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5830 % Double Excitation Contribution : 11.4170 % ||T1||/||T2|| : 2.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.833125 | | 3 1 | 2 2 | 6 | | -0.437432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188237 Printed all double excitations greater than 0.067578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0688 % Double Excitation Contribution : 9.9312 % ||T1||/||T2|| : 3.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.439663 | | 3 1 | 2 2 | 6 | | 0.840847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067455 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093561 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074966 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.063043 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144357 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133780 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118989 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.189809 Printed all double excitations greater than 0.063028 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144253 3.925324 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.402893668147742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5830 % Double Excitation Contribution : 11.4170 % ||T1||/||T2|| : 2.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.833125 | | 3 1 | 2 2 | 6 | | -0.437432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.188237 Printed all double excitations greater than 0.067578 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.382464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172563613 3.1907078994 2 0.2341172650 6.3706548475 3 0.3821694198 10.3993589168 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.429890320177053 @@ 3 2 -7.313029416534977 @@ 3 3 -7.164977261665563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.773098 | | 3 1 | 2 2 | 6 | | -0.599207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5054 % Double Excitation Contribution (+/-): 0.0038 % / 2.4908 % ||T1||/||T2|| : 6.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.598086 | | 3 1 | 2 2 | 6 | | 0.775620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution (+/-): 0.0050 % / 2.6748 % ||T1||/||T2|| : 6.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.966679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032740 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= 0.382169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117256 3.190708 2 0.234117 6.370655 3 0.382169 10.399359 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 -7.164977260513621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.773098 | | 3 1 | 2 2 | 6 | | -0.599207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5054 % Double Excitation Contribution (+/-): 0.0038 % / 2.4908 % ||T1||/||T2|| : 6.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.598086 | | 3 1 | 2 2 | 6 | | 0.775620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution (+/-): 0.0050 % / 2.6748 % ||T1||/||T2|| : 6.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.966679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032740 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= 0.234117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117256 3.190709 2 0.234117 6.370637 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.313030078371062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.773105 | | 3 1 | 2 2 | 6 | | -0.599198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5054 % Double Excitation Contribution (+/-): 0.0038 % / 2.4908 % ||T1||/||T2|| : 6.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.598076 | | 3 1 | 2 2 | 6 | | 0.775627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056211 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042738 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046373 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047780 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053922 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039477 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031589 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117257 3.190712 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 -7.429890176922524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.0047 % / 1.6061 % ||T1||/||T2|| : 7.8155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.773105 | | 3 1 | 2 2 | 6 | | -0.599198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.584212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3845274894 10.4635252542 2 0.4703900059 12.7999631781 3 0.5766448606 15.6913048538 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.162619192082050 @@ 4 2 -7.076756675648542 @@ 4 3 -6.970501820938405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6350 % Double Excitation Contribution : 26.3650 % ||T1||/||T2|| : 1.6712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.858103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165869 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204909 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204909 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236756 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.112015 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.112015 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.171622 Printed all double excitations greater than 0.102694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2402 % Double Excitation Contribution : 85.7598 % ||T1||/||T2|| : 0.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.377362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415173 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432241 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432241 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.360873 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.211031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.075472 Printed all double excitations greater than 0.185213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6913 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 2 2 | 6 5 | 38 | -0.666126 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.209810 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.666126 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.209810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 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= 0.576645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384530 10.463596 2 0.470401 12.800270 3 0.576658 15.691664 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.970488625793541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6384 % Double Excitation Contribution : 26.3616 % ||T1||/||T2|| : 1.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.858122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165847 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204886 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204886 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236737 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.112009 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.112009 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.171626 Printed all double excitations greater than 0.102687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2369 % Double Excitation Contribution : 85.7631 % ||T1||/||T2|| : 0.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.377318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415181 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432251 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432251 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.360885 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.211026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.075464 Printed all double excitations greater than 0.185217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6917 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 2 2 | 6 5 | 38 | -0.666126 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.209810 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.666126 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.209810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 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= 0.470401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384565 10.464551 2 0.470555 12.804460 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= 0.470555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384565 10.464549 2 0.470555 12.804454 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.076591627289926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6872 % Double Excitation Contribution : 26.3128 % ||T1||/||T2|| : 1.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.858407 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165533 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204565 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204565 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236476 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.111931 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.111931 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.171683 Printed all double excitations greater than 0.102592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1929 % Double Excitation Contribution : 85.8071 % ||T1||/||T2|| : 0.4067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.376735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415287 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432395 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432395 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.361048 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.210914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.075347 Printed all double excitations greater than 0.185264 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384592 10.465277 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.162554819134242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7015 % Double Excitation Contribution : 26.2985 % ||T1||/||T2|| : 1.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.858490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165445 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204486 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204486 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236416 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.111922 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.111922 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.171699 Printed all double excitations greater than 0.102564 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.589089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3968946959 10.8000540620 2 0.4376489816 11.9090345883 3 0.5815344298 15.8243568003 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.150251985579378 @@ 4 2 -7.109497699881341 @@ 4 3 -6.965612251724687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6254 % Double Excitation Contribution (+/-): 0.0040 % / 2.3707 % ||T1||/||T2|| : 6.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083920 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0139 % / 99.9861 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.426686 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476211 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476211 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 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 : 15.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4587 % Double Excitation Contribution (+/-): 0.0069 % / 99.5345 % ||T1||/||T2|| : 0.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.067725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.663587 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.206169 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.663577 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.206161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.013545 Printed all double excitations greater than 0.199541 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= 0.581534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396895 10.800054 2 0.437662 11.909384 3 0.581548 15.824715 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.965599091853154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6254 % Double Excitation Contribution (+/-): 0.0040 % / 2.3706 % ||T1||/||T2|| : 6.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083919 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0139 % / 99.9861 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.426686 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476211 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476211 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 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 : 15.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4586 % Double Excitation Contribution (+/-): 0.0069 % / 99.5345 % ||T1||/||T2|| : 0.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.067722 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.663587 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.206169 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.663577 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.206161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.013544 Printed all double excitations greater than 0.199541 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= 0.437662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396894 10.800042 2 0.437897 11.915795 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= 0.437897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396894 10.800042 2 0.437897 11.915785 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.109249644206897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6254 % Double Excitation Contribution (+/-): 0.0040 % / 2.3706 % ||T1||/||T2|| : 6.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083919 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0139 % / 99.9861 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.426640 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476184 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476184 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 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= 0.396894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396898 10.800144 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.150248671082769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6266 % Double Excitation Contribution (+/-): 0.0040 % / 2.3694 % ||T1||/||T2|| : 6.4135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077526 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083881 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059572 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.197612 Printed all double excitations greater than 0.030812 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.4991784048 Total MP2 energy: -7.5345725085 Total CC2 energy: -7.5347187841 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0991426 | 2.69781 | 21759.294 | 97.21 | | ^1A1 | 2 | 0.2290130 | 6.23176 | 50262.550 | 97.05 | | ^1A1 | 3 | 0.2451076 | 6.66972 | 53794.911 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0762637 | 2.07524 | 16737.937 | 99.59 | | ^3A1 | 2 | 0.1995649 | 5.43044 | 43799.429 | 99.32 | | ^3A1 | 3 | 0.2424959 | 6.59865 | 53221.707 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1540986 | 4.19324 | 33820.732 | 95.86 | | ^1B1 | 2 | 0.2544381 | 6.92361 | 55842.698 | 96.36 | | ^1B1 | 3 | 0.4330084 | 11.78276 | 95034.360 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1184085 | 3.22206 | 25987.667 | 99.60 | | ^3B1 | 2 | 0.2397778 | 6.52469 | 52625.147 | 99.11 | | ^3B1 | 3 | 0.3882095 | 10.56372 | 85202.147 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1540986 | 4.19324 | 33820.732 | 95.86 | | ^1B2 | 2 | 0.2544381 | 6.92361 | 55842.698 | 96.36 | | ^1B2 | 3 | 0.4330084 | 11.78276 | 95034.360 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1184085 | 3.22206 | 25987.667 | 99.60 | | ^3B2 | 2 | 0.2397778 | 6.52469 | 52625.147 | 99.11 | | ^3B2 | 3 | 0.3882095 | 10.56372 | 85202.147 | 99.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4091768 | 11.13427 | 89803.929 | 95.09 | | ^1A2 | 2 | 0.6778844 | 18.44617 | 148778.420 | 0.33 | | ^1A2 | 3 | 0.7981083 | 21.71763 | 175164.524 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4044001 | 11.00429 | 88755.570 | 99.49 | | ^3A2 | 2 | 0.6768869 | 18.41903 | 148559.495 | 0.00 | | ^3A2 | 3 | 0.7981114 | 21.71771 | 175165.193 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4355761439 2 ^1A1 -7.3057057539 3 ^1A1 -7.2896111343 1 ^3A1 -7.4584551328 2 ^3A1 -7.3351539017 3 ^3A1 -7.2922228438 1 ^1B1 -7.3806201870 2 ^1B1 -7.2802807290 3 ^1B1 -7.1017103737 1 ^3B1 -7.4163102576 2 ^3B1 -7.2949409714 3 ^3B1 -7.1465092353 1 ^1B2 -7.3806201870 2 ^1B2 -7.2802807290 3 ^1B2 -7.1017103737 1 ^3B2 -7.4163102576 2 ^3B2 -7.2949409714 3 ^3B2 -7.1465092353 1 ^1A2 -7.1255419735 2 ^1A2 -6.8568344189 3 ^1A2 -6.7366104832 1 ^3A2 -7.1303186472 2 ^3A2 -6.8578319117 3 ^3A2 -6.7366074311 Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5347187841 Total CCSD energy: -7.5470095452 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0922945 | 2.51146 | 20256.291 | 91.23 | | ^1A1 | 2 | 0.2200370 | 5.98751 | 48292.542 | 91.22 | | ^1A1 | 3 | 0.2386937 | 6.49518 | 52387.202 | 90.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0772162 | 2.10116 | 16946.997 | 98.94 | | ^3A1 | 2 | 0.1955354 | 5.32079 | 42915.053 | 97.92 | | ^3A1 | 3 | 0.2368611 | 6.44532 | 51985.009 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1446087 | 3.93500 | 31737.944 | 88.84 | | ^1B1 | 2 | 0.2480172 | 6.74889 | 54433.483 | 90.30 | | ^1B1 | 3 | 0.4224486 | 11.49541 | 92716.757 | 89.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1173888 | 3.19431 | 25763.868 | 98.43 | | ^3B1 | 2 | 0.2343142 | 6.37601 | 51426.030 | 97.56 | | ^3B1 | 3 | 0.3824639 | 10.40737 | 83941.113 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1446087 | 3.93500 | 31737.944 | 88.84 | | ^1B2 | 2 | 0.2480172 | 6.74889 | 54433.483 | 90.30 | | ^1B2 | 3 | 0.4224486 | 11.49541 | 92716.757 | 89.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1173888 | 3.19431 | 25763.868 | 98.43 | | ^3B2 | 2 | 0.2343142 | 6.37601 | 51426.030 | 97.56 | | ^3B2 | 3 | 0.3824639 | 10.40737 | 83941.113 | 97.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3859570 | 10.50242 | 84707.775 | 75.64 | | ^1A2 | 2 | 0.4769904 | 12.97957 | 104687.295 | 12.54 | | ^1A2 | 3 | 0.5842122 | 15.89722 | 128219.749 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3970918 | 10.80542 | 87151.576 | 97.69 | | ^3A2 | 2 | 0.4451557 | 12.11330 | 97700.375 | 0.00 | | ^3A2 | 3 | 0.5890885 | 16.02991 | 129289.986 | 0.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4547150925 2 ^1A1 -7.3269725339 3 ^1A1 -7.3083158867 1 ^3A1 -7.4697933426 2 ^3A1 -7.3514741746 3 ^3A1 -7.3101484138 1 ^1B1 -7.4024008296 2 ^1B1 -7.2989923454 3 ^1B1 -7.1245609112 1 ^3B1 -7.4296207229 2 ^3B1 -7.3126953118 3 ^3B1 -7.1645456899 1 ^1B2 -7.4024008296 2 ^1B2 -7.2989923454 3 ^1B2 -7.1245609112 1 ^3B2 -7.4296207229 2 ^3B2 -7.3126953118 3 ^3B2 -7.1645456899 1 ^1A2 -7.1610525200 2 ^1A2 -7.0700191261 3 ^1A2 -6.9627973771 1 ^3A2 -7.1499177445 2 ^3A2 -7.1018538768 3 ^3A2 -6.9579210173 Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5470095452 Total CC3 energy: -7.5471466815 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0918581 | 2.49958 | 20160.514 | 91.00 | | ^1A1 | 2 | 0.2197692 | 5.98022 | 48233.761 | 91.03 | | ^1A1 | 3 | 0.2384767 | 6.48928 | 52339.581 | 90.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0771772 | 2.10010 | 16938.434 | 98.92 | | ^3A1 | 2 | 0.1954349 | 5.31805 | 42893.000 | 97.87 | | ^3A1 | 3 | 0.2366588 | 6.43981 | 51940.593 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1442530 | 3.92532 | 31659.877 | 88.58 | | ^1B1 | 2 | 0.2477408 | 6.74137 | 54372.824 | 90.07 | | ^1B1 | 3 | 0.4221989 | 11.48862 | 92661.953 | 89.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1172565 | 3.19071 | 25734.828 | 98.39 | | ^3B1 | 2 | 0.2341166 | 6.37064 | 51382.655 | 97.51 | | ^3B1 | 3 | 0.3821694 | 10.39936 | 83876.492 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1442530 | 3.92532 | 31659.877 | 88.58 | | ^1B2 | 2 | 0.2477408 | 6.74137 | 54372.824 | 90.07 | | ^1B2 | 3 | 0.4221989 | 11.48862 | 92661.953 | 89.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1172565 | 3.19071 | 25734.828 | 98.39 | | ^3B2 | 2 | 0.2341166 | 6.37064 | 51382.655 | 97.51 | | ^3B2 | 3 | 0.3821694 | 10.39936 | 83876.492 | 97.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3845919 | 10.46528 | 84408.156 | 73.70 | | ^1A2 | 2 | 0.4705551 | 12.80445 | 103274.896 | 14.19 | | ^1A2 | 3 | 0.5766581 | 15.69166 | 126561.813 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3968980 | 10.80014 | 87109.044 | 97.63 | | ^3A2 | 2 | 0.4378970 | 11.91578 | 96107.290 | 0.00 | | ^3A2 | 3 | 0.5815476 | 15.82471 | 127634.942 | 0.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4552886204 2 ^1A1 -7.3273774948 3 ^1A1 -7.3086699995 1 ^3A1 -7.4699694963 2 ^3A1 -7.3517117931 3 ^3A1 -7.3104879247 1 ^1B1 -7.4028936681 2 ^1B1 -7.2994058663 3 ^1B1 -7.1249477528 1 ^3B1 -7.4298901769 2 ^3B1 -7.3130300784 3 ^3B1 -7.1649772605 1 ^1B2 -7.4028936681 2 ^1B2 -7.2994058663 3 ^1B2 -7.1249477528 1 ^3B2 -7.4298901769 2 ^3B2 -7.3130300784 3 ^3B2 -7.1649772605 1 ^1A2 -7.1625548191 2 ^1A2 -7.0765916273 3 ^1A2 -6.9704886258 1 ^3A2 -7.1502486711 2 ^3A2 -7.1092496442 3 ^3A2 -6.9655990919 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 232.616 36.041 Date and time (Linux) : Wed Oct 9 17:19:15 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 53 seconds Total wall time used in DALTON: 36.11 seconds Date and time (Linux) : Wed Oct 9 17:19:15 2019 Host name : nazare064.cluster