************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:21:48 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 -0.37681195 Isotope 1 1 : 0.00000000 0.00000000 2.62318805 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 -0.3768119464 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.220946 0.000000 1.000000 0.000000 IC 2.220946 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 227551.20 MHz ( 7.590291 cm-1) @ Nuclear repulsion energy : 1.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.49275221 3.79419743 12.65608032 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: 0.03 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 -2.483663 -0.580636 -0.169554 -0.070147 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:48 2019 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.94048132814 5.66D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.966202 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98003884327 1.47D-01 -3.96D-02 2 0 0 0 Virial theorem: -V/T = 1.993924 @ MULPOP Li 0.31; H -0.31; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98342493495 2.45D-02 -3.39D-03 2 0 0 0 Virial theorem: -V/T = 1.999955 @ MULPOP Li 0.16; H -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98359476087 3.20D-03 -1.70D-04 2 0 0 0 Virial theorem: -V/T = 2.000512 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 5 -7.98359925470 7.68D-04 -4.49D-06 2 0 0 0 Virial theorem: -V/T = 2.000464 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 6 -7.98359966500 1.92D-04 -4.10D-07 2 0 0 0 Virial theorem: -V/T = 2.000451 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 7 -7.98359968811 1.27D-05 -2.31D-08 2 0 0 0 Virial theorem: -V/T = 2.000445 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 8 -7.98359968817 1.57D-06 -5.85D-11 2 0 0 0 Virial theorem: -V/T = 2.000444 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 9 -7.98359968817 3.21D-07 -9.11D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983599688167 3.21D-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 -2.44968280 -0.30083397 0.00188660 0.10037918 0.15038711 0.28707770 0.36721556 0.59424139 0.72954480 0.92761111 2.01975525 2 B1 0.04283984 0.17884301 0.36360668 1.78661220 3 B2 0.04283984 0.17884301 0.36360668 1.78661220 4 A2 0.36721556 E(LUMO) : 0.00188660 au (symmetry 1) - E(HOMO) : -0.30083397 au (symmetry 1) ------------------------------------------ gap : 0.30272057 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983599688167 @ Nuclear repulsion: 1.000000000000 @ Electronic energy: -8.983599688167 @ Final gradient norm: 0.000000320577 Date and time (Linux) : Wed Oct 9 17:21:48 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9985 -0.0251 0.1281 -0.0131 -0.3966 -0.2808 -0.0000 2 Li :s -0.0013 0.3103 0.0703 0.0280 -1.3047 -0.8372 -0.0000 3 Li :s -0.0040 0.1110 -0.8191 0.7042 1.6362 0.4384 0.0000 4 Li :pz -0.0143 0.2801 0.2007 -0.3373 0.7720 -0.7974 -0.0000 5 Li :pz 0.0028 0.0076 0.4925 1.1105 -0.3004 0.2637 -0.0000 6 Li :dxx -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 -0.5000 7 Li :dyy -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 0.5000 8 Li :dzz -0.0045 0.0286 -0.0266 0.0280 -0.0747 0.3282 -0.0000 9 H :s 0.0064 0.6722 0.1166 -0.1633 0.0355 0.1697 0.0000 10 H :s 0.0102 -0.0950 0.0395 -0.5023 -0.3375 0.4295 -0.0000 11 H :pz -0.0015 -0.0129 -0.0006 0.0067 0.0118 0.0092 -0.0000 Orbital 8 9 10 11 1 Li :s -1.0198 -0.6874 -0.0863 0.8331 2 Li :s -2.5481 -3.2774 -0.7180 2.3340 3 Li :s -0.0616 -0.4498 0.2091 -0.0070 4 Li :pz -2.3855 0.4484 -0.2892 1.4376 5 Li :pz -0.0204 -0.0495 0.2916 -0.1249 6 Li :dxx 0.5205 0.9602 0.3000 -0.4560 7 Li :dyy 0.5205 0.9602 0.3000 -0.4560 8 Li :dzz -0.8405 1.2373 -0.0663 0.1315 9 H :s -0.1496 -0.3878 2.4179 0.0817 10 H :s 3.8709 -0.2169 -2.3292 -2.0403 11 H :pz -0.0141 0.0259 -0.0297 1.1874 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0807 -1.2693 0.1547 -0.2011 2 Li :px 0.9457 0.8655 -0.0541 0.0566 3 Li :dxz -0.0528 0.1199 0.9929 -0.3028 4 H :px 0.0076 -0.0106 -0.0037 1.0584 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0807 -1.2693 0.1547 -0.2011 2 Li :py 0.9457 0.8655 -0.0541 0.0566 3 Li :dyz -0.0528 0.1199 0.9929 -0.3028 4 H :py 0.0076 -0.0106 -0.0037 1.0584 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:48 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4497 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -8.0063598261048696 Iter. 1: Coupled cluster CC2 energy : -8.0063578309398657 Iter. 2: Coupled cluster CC2 energy : -8.0064821846083252 Iter. 3: Coupled cluster CC2 energy : -8.0064971261966082 Iter. 4: Coupled cluster CC2 energy : -8.0064943132496129 Iter. 5: Coupled cluster CC2 energy : -8.0064945112967596 Iter. 6: Coupled cluster CC2 energy : -8.0064945195731276 CC2 energy converged to within 0.10D-07 is -8.006494519573 Final 2-norm of the CC vector function: 8.09905335D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835996882 Total MP2 energy: -8.0063598261 Total CC2 energy: -8.0064945196 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1384156732 3.7664820653 2 0.2484908410 6.7617797480 3 0.2822395074 7.6801276761 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.868078846331411 @@ 1 2 -7.758003678542142 @@ 1 3 -7.724255012134754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9502 % Double Excitation Contribution : 4.0498 % ||T1||/||T2|| : 4.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.941198 | | 1 1 | 3 1 | 3 | | 0.235178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100166 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125922 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079017 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2768 % Double Excitation Contribution : 2.7232 % ||T1||/||T2|| : 5.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.967737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.052418 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118585 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.039486 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050355 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6458 % Double Excitation Contribution : 4.3542 % ||T1||/||T2|| : 4.6868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.250913 | | 1 1 | 3 1 | 3 | | 0.933294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111187 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.120817 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083227 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041733 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179715672 3.2101696404 2 0.2144880987 5.8365180617 3 0.2826009164 7.6899621141 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888522952394034 @@ 1 2 -7.792006420891335 @@ 1 3 -7.723893603179817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4953 % Double Excitation Contribution (+/-): 0.0000 % / 0.5047 % ||T1||/||T2|| : 14.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.898197 | | 1 1 | 2 1 | 2 | | -0.338375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041918 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037478 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3914 % Double Excitation Contribution (+/-): 0.0000 % / 0.6086 % ||T1||/||T2|| : 12.7793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.314071 | | 1 1 | 2 1 | 2 | | 0.895225 | | 1 1 | 3 1 | 3 | | 0.247842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.057987 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019676 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022324 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.0000 % / 1.0066 % ||T1||/||T2|| : 9.9169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.260248 | | 1 1 | 3 1 | 3 | | 0.944023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037867 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041192 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057357 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042500 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1755113841 4.7759077070 2 0.2807945088 7.6408072623 3 0.4471517605 12.1676183563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.830983135435590 @@ 2 2 -7.725700010800634 @@ 2 3 -7.559342759029585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2638 % Double Excitation Contribution : 4.7362 % ||T1||/||T2|| : 4.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.913816 | | 2 1 | 2 1 | 2 | | -0.338466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102918 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.126325 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087368 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068041 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7935 % Double Excitation Contribution : 4.2065 % ||T1||/||T2|| : 4.7721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.341815 | | 2 1 | 2 1 | 2 | | 0.915594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066675 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.090429 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.099589 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.097772 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6343 % Double Excitation Contribution : 3.3657 % ||T1||/||T2|| : 5.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.980686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053712 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.046363 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.064592 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.086066 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.082446 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036692 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1586608631 4.3173817059 2 0.2711948835 7.3795881718 3 0.4013460500 10.9211815668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.847833656435155 @@ 2 2 -7.735299636033032 @@ 2 3 -7.605148469604897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3936 % Double Excitation Contribution (+/-): 0.0000 % / 0.6064 % ||T1||/||T2|| : 12.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.874425 | | 2 1 | 2 1 | 2 | | -0.440117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032491 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047220 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030695 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1465 % Double Excitation Contribution (+/-): 0.0000 % / 0.8535 % ||T1||/||T2|| : 10.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.463153 | | 2 1 | 2 1 | 2 | | 0.862314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027278 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038648 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022204 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019573 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.034660 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.045623 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031230 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3563 % Double Excitation Contribution (+/-): 0.0000 % / 0.6437 % ||T1||/||T2|| : 12.4238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.240348 | | 2 1 | 3 1 | 3 | | -0.963050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021734 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019313 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.036473 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041095 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031234 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016046 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1755113841 4.7759077070 2 0.2807945088 7.6408072623 3 0.4471517605 12.1676183563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.830983135435591 @@ 3 2 -7.725700010800634 @@ 3 3 -7.559342759029587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2638 % Double Excitation Contribution : 4.7362 % ||T1||/||T2|| : 4.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.913816 | | 3 1 | 2 1 | 2 | | -0.338466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102918 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.126325 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087368 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068041 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7935 % Double Excitation Contribution : 4.2065 % ||T1||/||T2|| : 4.7721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.341815 | | 3 1 | 2 1 | 2 | | 0.915594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066675 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.090429 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.099589 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.097772 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6343 % Double Excitation Contribution : 3.3657 % ||T1||/||T2|| : 5.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.980686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053712 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.046363 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.064592 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.086066 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.082446 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036692 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1586608631 4.3173817059 2 0.2711948835 7.3795881718 3 0.4013460500 10.9211815668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.847833656435155 @@ 3 2 -7.735299636033033 @@ 3 3 -7.605148469604897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3936 % Double Excitation Contribution (+/-): 0.0000 % / 0.6064 % ||T1||/||T2|| : 12.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.874425 | | 3 1 | 2 1 | 2 | | -0.440117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032491 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047220 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030695 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1465 % Double Excitation Contribution (+/-): 0.0000 % / 0.8535 % ||T1||/||T2|| : 10.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.463153 | | 3 1 | 2 1 | 2 | | 0.862314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027278 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038648 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022204 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019573 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.034660 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.045623 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031230 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3563 % Double Excitation Contribution (+/-): 0.0000 % / 0.6437 % ||T1||/||T2|| : 12.4238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.240348 | | 3 1 | 3 1 | 3 | | -0.963050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021734 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019313 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.036473 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041095 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031234 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016046 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4342307697 11.8160203097 2 0.6881000673 18.7241553071 3 0.8233508107 22.4045152490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.572263749886595 @@ 4 2 -7.318394452240092 @@ 4 3 -7.183143708891325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0544 % Double Excitation Contribution : 4.9456 % ||T1||/||T2|| : 4.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.974959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055944 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044974 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044974 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.052084 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.094247 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.106663 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104119 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.974959 Printed all double excitations greater than 0.044477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2676 % Double Excitation Contribution : 99.7324 % ||T1||/||T2|| : 0.0518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.051728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.051728 Printed all double excitations greater than 0.199732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707087 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707127 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4334730004 11.7954003589 2 0.6873476077 18.7036798391 3 0.8233508709 22.4045168885 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.573021519159080 @@ 4 2 -7.319146911868204 @@ 4 3 -7.183143648644328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3317 % Double Excitation Contribution (+/-): 0.0000 % / 0.6683 % ||T1||/||T2|| : 12.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.996653 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.037799 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.048169 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.039478 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution (+/-): 0.0000 % / 99.9999 % ||T1||/||T2|| : 0.0009 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 2 1 1 | 1 2 | (-) 5 | 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 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0064945195731276 Iter. 1: Coupled cluster CCSD energy : -8.0121703914497822 Iter. 2: Coupled cluster CCSD energy : -8.0145401084118362 Iter. 3: Coupled cluster CCSD energy : -8.0146907510141379 Iter. 4: Coupled cluster CCSD energy : -8.0147743464877390 Iter. 5: Coupled cluster CCSD energy : -8.0147644615234910 Iter. 6: Coupled cluster CCSD energy : -8.0147638670404469 Iter. 7: Coupled cluster CCSD energy : -8.0147665436384390 Iter. 8: Coupled cluster CCSD energy : -8.0147671619809611 Iter. 9: Coupled cluster CCSD energy : -8.0147671072305773 Iter. 10: Coupled cluster CCSD energy : -8.0147670892531373 Iter. 11: Coupled cluster CCSD energy : -8.0147670945342355 CCSD energy converged to within 0.10D-07 is -8.014767094534 Final 2-norm of the CC vector function: 4.28999746D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0064945196 Total CCSD energy: -8.0147670945 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1288985274 3.5075073531 2 0.2391230267 6.5068685540 3 0.2751207162 7.4864155116 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.885868567136604 @@ 1 2 -7.775644067797730 @@ 1 3 -7.739646378372288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5209 % Double Excitation Contribution : 9.4791 % ||T1||/||T2|| : 3.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910314 | | 1 1 | 3 1 | 3 | | 0.234413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190285 Printed all double excitations greater than 0.061576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7610 % Double Excitation Contribution : 7.2390 % ||T1||/||T2|| : 3.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192625 Printed all double excitations greater than 0.053811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1615 % Double Excitation Contribution : 8.8385 % ||T1||/||T2|| : 3.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.259539 | | 1 1 | 3 1 | 3 | | 0.905034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059459 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1149730927 3.1285770002 2 0.2116149637 5.7583360811 3 0.2747863273 7.4773163267 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.899794001801497 @@ 1 2 -7.803152130860204 @@ 1 3 -7.739980767275735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.0000 % / 1.2815 % ||T1||/||T2|| : 8.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906053 | | 1 1 | 2 1 | 2 | | -0.307619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5198 % Double Excitation Contribution (+/-): 0.0000 % / 1.4802 % ||T1||/||T2|| : 8.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255921 | | 1 1 | 2 1 | 2 | | 0.909954 | | 1 1 | 3 1 | 3 | | 0.245052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6423 % Double Excitation Contribution (+/-): 0.0000 % / 2.3577 % ||T1||/||T2|| : 6.4354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.269778 | | 1 1 | 3 1 | 3 | | 0.933041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1660026079 4.5171607431 2 0.2717594477 7.3949507438 3 0.4367356057 11.8841803637 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.848764486646388 @@ 2 2 -7.743007646844188 @@ 2 3 -7.578031488876842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879980 | | 2 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.361759 | | 2 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9748 % Double Excitation Contribution : 9.0252 % ||T1||/||T2|| : 3.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.949706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060084 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525877874 4.1521249099 2 0.2641197883 7.1870650379 3 0.3947353334 10.7412948178 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.862179307088758 @@ 2 2 -7.750647306196231 @@ 2 3 -7.620031761156594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.871078 | | 2 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.456623 | | 2 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0541 % Double Excitation Contribution (+/-): 0.0000 % / 1.9459 % ||T1||/||T2|| : 7.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.210512 | | 2 1 | 3 1 | 3 | | -0.964205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027899 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1660026079 4.5171607431 2 0.2717594477 7.3949507438 3 0.4367356057 11.8841803637 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.848764486646388 @@ 3 2 -7.743007646844190 @@ 3 3 -7.578031488876842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879980 | | 3 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.361759 | | 3 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9748 % Double Excitation Contribution : 9.0252 % ||T1||/||T2|| : 3.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.949706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060084 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525877874 4.1521249099 2 0.2641197883 7.1870650379 3 0.3947353334 10.7412948178 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.862179307088757 @@ 3 2 -7.750647306196234 @@ 3 3 -7.620031761156595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.871078 | | 3 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.456623 | | 3 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0541 % Double Excitation Contribution (+/-): 0.0000 % / 1.9459 % ||T1||/||T2|| : 7.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.210512 | | 3 1 | 3 1 | 3 | | -0.964205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027899 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223297719 11.4921776868 2 0.5839555302 15.8902382941 3 0.6781329269 18.4529356202 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.592437322622835 @@ 4 2 -7.430811564322990 @@ 4 3 -7.336634167602018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1146 % Double Excitation Contribution : 10.8854 % ||T1||/||T2|| : 2.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.188801 Printed all double excitations greater than 0.065986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6736 % Double Excitation Contribution : 99.3264 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.082072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.082072 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4229670054 11.5095176928 2 0.5697154435 15.5027458226 3 0.6830593310 18.5869898939 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.591800089108779 @@ 4 2 -7.445051651063693 @@ 4 3 -7.331707763540487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7136 % Double Excitation Contribution (+/-): 0.0000 % / 2.2864 % ||T1||/||T2|| : 6.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1540 % Double Excitation Contribution (+/-): 0.0000 % / 99.8460 % ||T1||/||T2|| : 0.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.039243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007849 Printed all double excitations greater than 0.199846 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0147670945342355 Iter. 1: Coupled cluster CC3 energy : -8.0147671002415439 CC3 energy converged to within 0.10D-07 is -8.014767100242 Final 2-norm of the CC vector function: 1.33208125D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0147670945 Total CC3 energy: -8.0147671002 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.275121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1288985422 3.5075077553 2 0.2391230313 6.5068686781 3 0.2751207233 7.4864157053 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.885868558065730 @@ 1 2 -7.775644068941981 @@ 1 3 -7.739646376961055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5209 % Double Excitation Contribution : 9.4791 % ||T1||/||T2|| : 3.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910313 | | 1 1 | 3 1 | 3 | | 0.234413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190285 Printed all double excitations greater than 0.061576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7610 % Double Excitation Contribution : 7.2390 % ||T1||/||T2|| : 3.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192625 Printed all double excitations greater than 0.053811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1615 % Double Excitation Contribution : 8.8385 % ||T1||/||T2|| : 3.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.259539 | | 1 1 | 3 1 | 3 | | 0.905034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059459 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= 0.275121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128899 3.507508 2 0.239123 6.506869 3 0.275121 7.486416 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 -7.739646376961056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5209 % Double Excitation Contribution : 9.4791 % ||T1||/||T2|| : 3.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910313 | | 1 1 | 3 1 | 3 | | 0.234413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190285 Printed all double excitations greater than 0.061576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7610 % Double Excitation Contribution : 7.2390 % ||T1||/||T2|| : 3.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192625 Printed all double excitations greater than 0.053811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1615 % Double Excitation Contribution : 8.8385 % ||T1||/||T2|| : 3.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.259539 | | 1 1 | 3 1 | 3 | | 0.905034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059459 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= 0.239123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128899 3.507508 2 0.239123 6.506869 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.775644068941981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5209 % Double Excitation Contribution : 9.4791 % ||T1||/||T2|| : 3.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910313 | | 1 1 | 3 1 | 3 | | 0.234413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190285 Printed all double excitations greater than 0.061576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7610 % Double Excitation Contribution : 7.2390 % ||T1||/||T2|| : 3.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.939437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192625 Printed all double excitations greater than 0.053811 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128899 3.507508 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.885868558065730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5209 % Double Excitation Contribution : 9.4791 % ||T1||/||T2|| : 3.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910313 | | 1 1 | 3 1 | 3 | | 0.234413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190285 Printed all double excitations greater than 0.061576 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.274786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1149730952 3.1285770678 2 0.2116149760 5.7583364157 3 0.2747863370 7.4773165922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.899794005022046 @@ 1 2 -7.803152124272522 @@ 1 3 -7.739980763225779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.0000 % / 1.2815 % ||T1||/||T2|| : 8.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906053 | | 1 1 | 2 1 | 2 | | -0.307619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5198 % Double Excitation Contribution (+/-): 0.0000 % / 1.4802 % ||T1||/||T2|| : 8.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255921 | | 1 1 | 2 1 | 2 | | 0.909954 | | 1 1 | 3 1 | 3 | | 0.245052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6423 % Double Excitation Contribution (+/-): 0.0000 % / 2.3577 % ||T1||/||T2|| : 6.4354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.269778 | | 1 1 | 3 1 | 3 | | 0.933041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030710 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= 0.274786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114973 3.128577 2 0.211615 5.758336 3 0.274786 7.477317 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 -7.739980763225779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.0000 % / 1.2815 % ||T1||/||T2|| : 8.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906053 | | 1 1 | 2 1 | 2 | | -0.307619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5198 % Double Excitation Contribution (+/-): 0.0000 % / 1.4802 % ||T1||/||T2|| : 8.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255921 | | 1 1 | 2 1 | 2 | | 0.909954 | | 1 1 | 3 1 | 3 | | 0.245052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6423 % Double Excitation Contribution (+/-): 0.0000 % / 2.3577 % ||T1||/||T2|| : 6.4354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.269778 | | 1 1 | 3 1 | 3 | | 0.933041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030710 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= 0.211615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114973 3.128577 2 0.211615 5.758336 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 -7.803152124272522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.0000 % / 1.2815 % ||T1||/||T2|| : 8.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906053 | | 1 1 | 2 1 | 2 | | -0.307619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5198 % Double Excitation Contribution (+/-): 0.0000 % / 1.4802 % ||T1||/||T2|| : 8.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.255921 | | 1 1 | 2 1 | 2 | | 0.909954 | | 1 1 | 3 1 | 3 | | 0.245052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024333 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114973 3.128577 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.899794005022046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.0000 % / 1.2815 % ||T1||/||T2|| : 8.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906053 | | 1 1 | 2 1 | 2 | | -0.307619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022640 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.436736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1660026149 4.5171609352 2 0.2717594548 7.3949509379 3 0.4367356126 11.8841805521 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.848764485294431 @@ 2 2 -7.743007645419277 @@ 2 3 -7.578031487662816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879980 | | 2 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.361759 | | 2 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9748 % Double Excitation Contribution : 9.0252 % ||T1||/||T2|| : 3.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.949706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060084 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= 0.436736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166003 4.517161 2 0.271759 7.394951 3 0.436736 11.884181 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 -7.578031487662816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879980 | | 2 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.361759 | | 2 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9748 % Double Excitation Contribution : 9.0252 % ||T1||/||T2|| : 3.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.949706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060084 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= 0.271759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166003 4.517161 2 0.271759 7.394951 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.743007645419277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879980 | | 2 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.361759 | | 2 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166003 4.517161 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.848764485294431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879980 | | 2 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.394735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525877962 4.1521251476 2 0.2641197975 7.1870652878 3 0.3947353433 10.7412950891 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.862179304061484 @@ 2 2 -7.750647302720362 @@ 2 3 -7.620031756892041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.871078 | | 2 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.456623 | | 2 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0541 % Double Excitation Contribution (+/-): 0.0000 % / 1.9459 % ||T1||/||T2|| : 7.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.210512 | | 2 1 | 3 1 | 3 | | -0.964205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027899 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= 0.394735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152588 4.152125 2 0.264120 7.187065 3 0.394735 10.741295 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 -7.620031756892040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.871078 | | 2 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.456623 | | 2 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0541 % Double Excitation Contribution (+/-): 0.0000 % / 1.9459 % ||T1||/||T2|| : 7.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.210512 | | 2 1 | 3 1 | 3 | | -0.964205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027899 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= 0.264120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152588 4.152125 2 0.264120 7.187065 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.750647302720362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.871078 | | 2 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.456623 | | 2 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152588 4.152125 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 -7.862179304061483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.871078 | | 2 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.436736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1660026149 4.5171609352 2 0.2717594548 7.3949509379 3 0.4367356126 11.8841805521 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.848764485294431 @@ 3 2 -7.743007645419278 @@ 3 3 -7.578031487662816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879980 | | 3 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.361759 | | 3 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9748 % Double Excitation Contribution : 9.0252 % ||T1||/||T2|| : 3.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.949706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060084 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= 0.436736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166003 4.517161 2 0.271759 7.394951 3 0.436736 11.884181 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 -7.578031487662816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879980 | | 3 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.361759 | | 3 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9748 % Double Excitation Contribution : 9.0252 % ||T1||/||T2|| : 3.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.949706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060084 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= 0.271759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166003 4.517161 2 0.271759 7.394951 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.743007645419278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879980 | | 3 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6449 % Double Excitation Contribution : 9.3551 % ||T1||/||T2|| : 3.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.361759 | | 3 1 | 2 1 | 2 | | 0.878879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061172 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166003 4.517161 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.848764485294431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0184 % Double Excitation Contribution : 9.9816 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879980 | | 3 1 | 2 1 | 2 | | -0.349367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.394735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525877962 4.1521251476 2 0.2641197975 7.1870652878 3 0.3947353433 10.7412950891 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.862179304061483 @@ 3 2 -7.750647302720363 @@ 3 3 -7.620031756892041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.871078 | | 3 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.456623 | | 3 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0541 % Double Excitation Contribution (+/-): 0.0000 % / 1.9459 % ||T1||/||T2|| : 7.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.210512 | | 3 1 | 3 1 | 3 | | -0.964205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027899 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= 0.394735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152588 4.152125 2 0.264120 7.187065 3 0.394735 10.741295 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 -7.620031756892040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.871078 | | 3 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.456623 | | 3 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0541 % Double Excitation Contribution (+/-): 0.0000 % / 1.9459 % ||T1||/||T2|| : 7.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.210512 | | 3 1 | 3 1 | 3 | | -0.964205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027899 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= 0.264120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152588 4.152125 2 0.264120 7.187065 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.750647302720363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.871078 | | 3 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution (+/-): 0.0000 % / 2.1668 % ||T1||/||T2|| : 6.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.456623 | | 3 1 | 2 1 | 2 | | 0.861035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152588 4.152125 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 -7.862179304061483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.0000 % / 1.8658 % ||T1||/||T2|| : 7.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.871078 | | 3 1 | 2 1 | 2 | | -0.437431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.678133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223297788 11.4921778742 2 0.5839555361 15.8902384545 3 0.6781329326 18.4529357755 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.592437321444640 @@ 4 2 -7.430811564134446 @@ 4 3 -7.336634167602014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1146 % Double Excitation Contribution : 10.8854 % ||T1||/||T2|| : 2.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.944005 Printed all double excitations greater than 0.065986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6736 % Double Excitation Contribution : 99.3264 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.082072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.082072 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 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= 0.678133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422330 11.492178 2 0.583956 15.890238 3 0.678133 18.452936 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.336634167602014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1146 % Double Excitation Contribution : 10.8854 % ||T1||/||T2|| : 2.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.944005 Printed all double excitations greater than 0.065986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6736 % Double Excitation Contribution : 99.3264 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.082072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.016414 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 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= 0.583956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422330 11.492178 2 0.583956 15.890238 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.430811564134446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1146 % Double Excitation Contribution : 10.8854 % ||T1||/||T2|| : 2.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.944005 Printed all double excitations greater than 0.065986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6736 % Double Excitation Contribution : 99.3264 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.082072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.016414 Printed all double excitations greater than 0.199325 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422330 11.492178 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.592437321444640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1146 % Double Excitation Contribution : 10.8854 % ||T1||/||T2|| : 2.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.944005 Printed all double excitations greater than 0.065986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.683059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4229670151 11.5095179566 2 0.5697154492 15.5027459779 3 0.6830593367 18.5869900493 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.591800085121000 @@ 4 2 -7.445051651063691 @@ 4 3 -7.331707763534797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7136 % Double Excitation Contribution (+/-): 0.0000 % / 2.2864 % ||T1||/||T2|| : 6.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.988502 Printed all double excitations greater than 0.030241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1540 % Double Excitation Contribution (+/-): 0.0000 % / 99.8460 % ||T1||/||T2|| : 0.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.039243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.039243 Printed all double excitations greater than 0.199846 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= 0.683059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422967 11.509518 2 0.569715 15.502746 3 0.683059 18.586990 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.331707763534797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7136 % Double Excitation Contribution (+/-): 0.0000 % / 2.2864 % ||T1||/||T2|| : 6.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.988502 Printed all double excitations greater than 0.030241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1540 % Double Excitation Contribution (+/-): 0.0000 % / 99.8460 % ||T1||/||T2|| : 0.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.039243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007849 Printed all double excitations greater than 0.199846 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= 0.569715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422967 11.509518 2 0.569715 15.502746 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.445051651063691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7136 % Double Excitation Contribution (+/-): 0.0000 % / 2.2864 % ||T1||/||T2|| : 6.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.988502 Printed all double excitations greater than 0.030241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 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= 0.422967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422967 11.509518 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.591800085120999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7136 % Double Excitation Contribution (+/-): 0.0000 % / 2.2864 % ||T1||/||T2|| : 6.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.988502 Printed all double excitations greater than 0.030241 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9835996882 Total MP2 energy: -8.0063598261 Total CC2 energy: -8.0064945196 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1384157 | 3.76648 | 30378.729 | 95.95 | | ^1A1 | 2 | 0.2484908 | 6.76178 | 54537.435 | 97.28 | | ^1A1 | 3 | 0.2822395 | 7.68013 | 61944.411 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1179716 | 3.21017 | 25891.766 | 99.50 | | ^3A1 | 2 | 0.2144881 | 5.83652 | 47074.696 | 99.39 | | ^3A1 | 3 | 0.2826009 | 7.68996 | 62023.731 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1755114 | 4.77591 | 38520.296 | 95.26 | | ^1B1 | 2 | 0.2807945 | 7.64081 | 61627.271 | 95.79 | | ^1B1 | 3 | 0.4471518 | 12.16762 | 98138.467 | 96.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1586609 | 4.31738 | 34822.034 | 99.39 | | ^3B1 | 2 | 0.2711949 | 7.37959 | 59520.397 | 99.15 | | ^3B1 | 3 | 0.4013460 | 10.92118 | 88085.276 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1755114 | 4.77591 | 38520.296 | 95.26 | | ^1B2 | 2 | 0.2807945 | 7.64081 | 61627.271 | 95.79 | | ^1B2 | 3 | 0.4471518 | 12.16762 | 98138.467 | 96.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1586609 | 4.31738 | 34822.034 | 99.39 | | ^3B2 | 2 | 0.2711949 | 7.37959 | 59520.397 | 99.15 | | ^3B2 | 3 | 0.4013460 | 10.92118 | 88085.276 | 99.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4342308 | 11.81602 | 95302.637 | 95.05 | | ^1A2 | 2 | 0.6881001 | 18.72416 | 151020.507 | 0.27 | | ^1A2 | 3 | 0.8233508 | 22.40452 | 180704.614 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4334730 | 11.79540 | 95136.326 | 99.33 | | ^3A2 | 2 | 0.6873476 | 18.70368 | 150855.361 | 0.00 | | ^3A2 | 3 | 0.8233509 | 22.40452 | 180704.627 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8680788463 2 ^1A1 -7.7580036785 3 ^1A1 -7.7242550121 1 ^3A1 -7.8885229524 2 ^3A1 -7.7920064209 3 ^3A1 -7.7238936032 1 ^1B1 -7.8309831354 2 ^1B1 -7.7257000108 3 ^1B1 -7.5593427590 1 ^3B1 -7.8478336564 2 ^3B1 -7.7352996360 3 ^3B1 -7.6051484696 1 ^1B2 -7.8309831354 2 ^1B2 -7.7257000108 3 ^1B2 -7.5593427590 1 ^3B2 -7.8478336564 2 ^3B2 -7.7352996360 3 ^3B2 -7.6051484696 1 ^1A2 -7.5722637499 2 ^1A2 -7.3183944522 3 ^1A2 -7.1831437089 1 ^3A2 -7.5730215192 2 ^3A2 -7.3191469119 3 ^3A2 -7.1831436486 Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0064945196 Total CCSD energy: -8.0147670945 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1288985 | 3.50751 | 28289.957 | 90.52 | | ^1A1 | 2 | 0.2391230 | 6.50687 | 52481.438 | 92.76 | | ^1A1 | 3 | 0.2751207 | 7.48642 | 60382.017 | 91.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1149731 | 3.12858 | 25233.677 | 98.72 | | ^3A1 | 2 | 0.2116150 | 5.75834 | 46444.116 | 98.52 | | ^3A1 | 3 | 0.2747863 | 7.47732 | 60308.627 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1660026 | 4.51716 | 36433.361 | 90.02 | | ^1B1 | 2 | 0.2717594 | 7.39495 | 59644.304 | 90.64 | | ^1B1 | 3 | 0.4367356 | 11.88418 | 95852.385 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1525878 | 4.15212 | 33489.148 | 98.13 | | ^3B1 | 2 | 0.2641198 | 7.18707 | 57967.593 | 97.83 | | ^3B1 | 3 | 0.3947353 | 10.74129 | 86634.391 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1660026 | 4.51716 | 36433.361 | 90.02 | | ^1B2 | 2 | 0.2717594 | 7.39495 | 59644.304 | 90.64 | | ^1B2 | 3 | 0.4367356 | 11.88418 | 95852.385 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1525878 | 4.15212 | 33489.148 | 98.13 | | ^3B2 | 2 | 0.2641198 | 7.18707 | 57967.593 | 97.83 | | ^3B2 | 3 | 0.3947353 | 10.74129 | 86634.391 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4223298 | 11.49218 | 92690.670 | 89.11 | | ^1A2 | 2 | 0.5839555 | 15.89024 | 128163.424 | 0.67 | | ^1A2 | 3 | 0.6781329 | 18.45294 | 148832.973 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4229670 | 11.50952 | 92830.527 | 97.71 | | ^3A2 | 2 | 0.5697154 | 15.50275 | 125038.086 | 0.00 | | ^3A2 | 3 | 0.6830593 | 18.58699 | 149914.193 | 0.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8858685671 2 ^1A1 -7.7756440678 3 ^1A1 -7.7396463784 1 ^3A1 -7.8997940018 2 ^3A1 -7.8031521309 3 ^3A1 -7.7399807673 1 ^1B1 -7.8487644866 2 ^1B1 -7.7430076468 3 ^1B1 -7.5780314889 1 ^3B1 -7.8621793071 2 ^3B1 -7.7506473062 3 ^3B1 -7.6200317612 1 ^1B2 -7.8487644866 2 ^1B2 -7.7430076468 3 ^1B2 -7.5780314889 1 ^3B2 -7.8621793071 2 ^3B2 -7.7506473062 3 ^3B2 -7.6200317612 1 ^1A2 -7.5924373226 2 ^1A2 -7.4308115643 3 ^1A2 -7.3366341676 1 ^3A2 -7.5918000891 2 ^3A2 -7.4450516511 3 ^3A2 -7.3317077635 Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0147670945 Total CC3 energy: -8.0147671002 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1288985 | 3.50751 | 28289.960 | 90.52 | | ^1A1 | 2 | 0.2391230 | 6.50687 | 52481.439 | 92.76 | | ^1A1 | 3 | 0.2751207 | 7.48642 | 60382.019 | 91.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1149731 | 3.12858 | 25233.677 | 98.72 | | ^3A1 | 2 | 0.2116150 | 5.75834 | 46444.118 | 98.52 | | ^3A1 | 3 | 0.2747863 | 7.47732 | 60308.629 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1660026 | 4.51716 | 36433.362 | 90.02 | | ^1B1 | 2 | 0.2717595 | 7.39495 | 59644.306 | 90.64 | | ^1B1 | 3 | 0.4367356 | 11.88418 | 95852.387 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1525878 | 4.15213 | 33489.150 | 98.13 | | ^3B1 | 2 | 0.2641198 | 7.18707 | 57967.595 | 97.83 | | ^3B1 | 3 | 0.3947353 | 10.74130 | 86634.393 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1660026 | 4.51716 | 36433.362 | 90.02 | | ^1B2 | 2 | 0.2717595 | 7.39495 | 59644.306 | 90.64 | | ^1B2 | 3 | 0.4367356 | 11.88418 | 95852.387 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1525878 | 4.15213 | 33489.150 | 98.13 | | ^3B2 | 2 | 0.2641198 | 7.18707 | 57967.595 | 97.83 | | ^3B2 | 3 | 0.3947353 | 10.74130 | 86634.393 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4223298 | 11.49218 | 92690.672 | 89.11 | | ^1A2 | 2 | 0.5839555 | 15.89024 | 128163.425 | 0.67 | | ^1A2 | 3 | 0.6781329 | 18.45294 | 148832.974 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4229670 | 11.50952 | 92830.529 | 97.71 | | ^3A2 | 2 | 0.5697154 | 15.50275 | 125038.087 | 0.00 | | ^3A2 | 3 | 0.6830593 | 18.58699 | 149914.195 | 0.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8858685581 2 ^1A1 -7.7756440689 3 ^1A1 -7.7396463770 1 ^3A1 -7.8997940050 2 ^3A1 -7.8031521243 3 ^3A1 -7.7399807632 1 ^1B1 -7.8487644853 2 ^1B1 -7.7430076454 3 ^1B1 -7.5780314877 1 ^3B1 -7.8621793041 2 ^3B1 -7.7506473027 3 ^3B1 -7.6200317569 1 ^1B2 -7.8487644853 2 ^1B2 -7.7430076454 3 ^1B2 -7.5780314877 1 ^3B2 -7.8621793041 2 ^3B2 -7.7506473027 3 ^3B2 -7.6200317569 1 ^1A2 -7.5924373214 2 ^1A2 -7.4308115641 3 ^1A2 -7.3366341676 1 ^3A2 -7.5918000851 2 ^3A2 -7.4450516511 3 ^3A2 -7.3317077635 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 114.587 16.607 Date and time (Linux) : Wed Oct 9 17:22:05 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 55 seconds Total wall time used in DALTON: 16.66 seconds Date and time (Linux) : Wed Oct 9 17:22:05 2019 Host name : nazare086.cluster