************************************************************************ *************** 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) : Thu Jan 16 08:22:59 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.500 ******************************************************************* *********** 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: 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" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.09804650 Isotope 1 1 : 0.00000000 0.00000000 -3.40195350 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.360345 0.000000 1.000000 0.000000 IC 3.360345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 150395.00 MHz ( 5.016637 cm-1) @ Nuclear repulsion energy : 4.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -1.73516293 -4.41034397 -14.71132396 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 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 -104.884251 -10.683411 -8.072280 -2.396790 -0.650071 -0.347397 -0.222224 -0.197849 -0.021874 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:22:59 2020 Host name : nazare094.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 18 @ 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -459.944578427 9.61D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003951 @ MULPOP H 0.03; Cl -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.995297612 2.04D-01 -5.07D-02 5 2 2 0 Virial theorem: -V/T = 2.000234 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.998683552 5.99D-02 -3.39D-03 5 2 2 0 Virial theorem: -V/T = 2.001203 @ MULPOP H 0.21; Cl -0.21; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.999023961 1.08D-02 -3.40D-04 5 2 2 0 Virial theorem: -V/T = 2.000944 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 5 -459.999045127 2.74D-03 -2.12D-05 5 2 2 0 Virial theorem: -V/T = 2.000957 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 6 -459.999046320 5.56D-04 -1.19D-06 5 2 2 0 Virial theorem: -V/T = 2.000966 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 7 -459.999046356 4.68D-05 -3.63D-08 5 2 2 0 Virial theorem: -V/T = 2.000967 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 8 -459.999046356 8.44D-06 -2.40D-10 5 2 2 0 Virial theorem: -V/T = 2.000966 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 9 -459.999046356 7.82D-07 -7.62D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.999046356190 7.82D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86266604 -10.57790871 -8.04616688 -1.05683797 -0.50964339 -0.00299670 0.56142373 0.72523839 0.82821289 0.98942688 0.99310919 1.86416374 3.13244017 2 B1 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945 3 B2 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945 4 A2 0.98942688 E(LUMO) : -0.00299670 au (symmetry 1) - E(HOMO) : -0.46199601 au (symmetry 3) ------------------------------------------ gap : 0.45899931 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.999046356190 @ Nuclear repulsion: 4.857142857143 @ Electronic energy: -464.856189213333 @ Final gradient norm: 0.000000782157 Date and time (Linux) : Thu Jan 16 08:22:59 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0002 -0.0001 0.1072 0.5407 0.5837 2.0603 2 H :s -0.0000 -0.0004 0.0003 -0.0307 -0.0374 0.5035 -2.4327 3 H :pz 0.0000 -0.0001 -0.0001 0.0105 0.0308 -0.0136 0.0555 4 Cl :s 1.0000 0.0001 0.0000 -0.0011 -0.0011 0.0046 -0.0012 5 Cl :s 0.0001 -1.0012 0.0039 -0.0083 -0.0123 0.0233 -0.0101 6 Cl :s 0.0008 -0.0081 -0.0019 0.9619 -0.1797 -0.1480 0.0203 7 Cl :s 0.0002 -0.0019 0.0005 0.0200 -0.0169 -0.2336 0.2387 8 Cl :pz -0.0000 0.0043 1.0001 0.0016 0.0057 -0.0076 0.0247 9 Cl :pz 0.0000 0.0008 0.0002 -0.0080 -0.7121 0.5848 0.3426 10 Cl :pz -0.0000 -0.0008 -0.0012 -0.0046 -0.0003 0.2773 -0.4998 11 Cl :dxx -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491 12 Cl :dyy -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491 13 Cl :dzz -0.0003 0.0027 0.0002 0.0036 0.0311 0.0287 0.1328 Orbital 8 9 10 11 12 13 1 H :s -0.2501 0.0422 -0.0000 -0.8417 0.0667 -0.0031 2 H :s 0.3814 -0.5837 -0.0000 0.5096 0.5120 -0.2118 3 H :pz -0.0915 -0.1560 -0.0000 0.2964 1.0752 -0.0037 4 Cl :s 0.1446 -0.1084 -0.0000 -0.0385 0.0632 0.0069 5 Cl :s 0.9327 -0.6953 -0.0000 -0.2598 0.3955 0.6626 6 Cl :s 2.2563 -1.5942 -0.0000 -0.6697 0.7317 3.7386 7 Cl :s -3.2955 2.5320 0.0000 0.8516 -1.5163 0.1460 8 Cl :pz 0.1023 0.1493 0.0000 0.0993 -0.0499 0.0143 9 Cl :pz 0.9664 1.3215 -0.0000 0.9360 -0.1896 0.0929 10 Cl :pz -1.0645 -1.7485 -0.0000 -1.0657 0.7220 -0.1978 11 Cl :dxx 0.2100 -0.0050 -0.5000 -0.2366 0.2509 -1.0423 12 Cl :dyy 0.2100 -0.0050 0.5000 -0.2366 0.2509 -1.0423 13 Cl :dzz 0.1390 -0.4136 -0.0000 0.3793 -0.2248 -1.0126 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0001 -0.0096 0.0797 -0.2003 0.9851 2 Cl :px -0.9999 0.0004 -0.1898 -0.0149 0.0315 3 Cl :px 0.0032 -0.9752 -1.7975 -0.1213 0.2319 4 Cl :px -0.0012 -0.0276 2.0420 0.1631 -0.3458 5 Cl :dxz 0.0002 0.0066 -0.0396 0.9678 0.2541 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0001 -0.0096 0.0797 -0.2003 0.9851 2 Cl :py -0.9999 0.0004 -0.1898 -0.0149 0.0315 3 Cl :py 0.0032 -0.9752 -1.7975 -0.1213 0.2319 4 Cl :py -0.0012 -0.0276 2.0420 0.1631 -0.3458 5 Cl :dyz 0.0002 0.0066 -0.0396 0.9678 0.2541 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :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) : Thu Jan 16 08:22:59 2020 Host name : nazare094.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.1634416640580412 Iter. 1: Coupled cluster CC2 energy : -460.1634150434500725 Iter. 2: Coupled cluster CC2 energy : -460.1646113101181186 Iter. 3: Coupled cluster CC2 energy : -460.1648349523425736 Iter. 4: Coupled cluster CC2 energy : -460.1648167518807213 Iter. 5: Coupled cluster CC2 energy : -460.1648167089919070 Iter. 6: Coupled cluster CC2 energy : -460.1648171617673597 Iter. 7: Coupled cluster CC2 energy : -460.1648171741053943 Iter. 8: Coupled cluster CC2 energy : -460.1648171643291789 CC2 energy converged to within 0.10D-07 is -460.164817164329 Final 2-norm of the CC vector function: 8.90175994D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9990463562 Total MP2 energy: -460.1634416641 Total CC2 energy: -460.1648171643 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3329230759 9.0592977295 2 0.6513319677 17.7236444203 3 0.7888177268 21.4648222360 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.831894088470619 @@ 1 2 -459.513485196668000 @@ 1 3 -459.375999437515418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5235 % Double Excitation Contribution : 2.4765 % ||T1||/||T2|| : 6.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.977230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.038874 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.077327 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.049416 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.033705 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.033705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8684 % Double Excitation Contribution : 12.1316 % ||T1||/||T2|| : 2.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.916219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.200788 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.130802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.187476 Printed all double excitations greater than 0.069661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7764 % Double Excitation Contribution : 7.2236 % ||T1||/||T2|| : 3.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | -0.947234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.085577 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.209112 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056600 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.059520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192641 Printed all double excitations greater than 0.053754 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1269837543 3.4554037257 2 0.6049943058 16.4627325006 3 0.7201309723 19.5957605682 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.037833410066526 @@ 1 2 -459.559822858506323 @@ 1 3 -459.444686192047982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6698 % Double Excitation Contribution (+/-): 0.0812 % / 0.2489 % ||T1||/||T2|| : 17.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.983939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.014733 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.012836 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016680 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.014584 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.014584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.011492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4908 % Double Excitation Contribution (+/-): 0.1046 % / 1.4045 % ||T1||/||T2|| : 8.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.942825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.054458 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.030048 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.030048 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.030048 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.030048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3993 % Double Excitation Contribution (+/-): 0.1292 % / 0.4715 % ||T1||/||T2|| : 12.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.979803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.015534 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018309 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.037609 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.016024 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.016024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015501 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1364610906 3.7132951653 2 0.6839879443 18.6122587486 3 0.8236585640 22.4128896423 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.028356073755560 @@ 2 2 -459.480829219983150 @@ 2 3 -459.341158600348137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8576 % Double Excitation Contribution : 5.1424 % ||T1||/||T2|| : 4.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.968927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.172616 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.049655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194790 Printed all double excitations greater than 0.045354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7158 % Double Excitation Contribution : 8.2842 % ||T1||/||T2|| : 3.3273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.950783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062030 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.062144 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.226878 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.075340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1632 % Double Excitation Contribution : 2.8368 % ||T1||/||T2|| : 5.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | -0.979693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.070820 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.053221 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035728 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.035110 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.035110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033686 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1176252643 3.2007462603 2 0.6801565294 18.5080006453 3 0.7834432109 21.3185742178 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.047191900007249 @@ 2 2 -459.484660634897921 @@ 2 3 -459.381373953453362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.1604 % / 0.9938 % ||T1||/||T2|| : 9.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.987196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.071770 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024081 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1975 % Double Excitation Contribution (+/-): 0.8618 % / 1.9407 % ||T1||/||T2|| : 5.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.966929 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.081650 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.111850 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.035242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0478 % Double Excitation Contribution (+/-): 0.2254 % / 0.7268 % ||T1||/||T2|| : 10.1988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.969226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.046793 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.029270 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.030793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1364610906 3.7132951653 2 0.6839879443 18.6122587486 3 0.8236585640 22.4128896423 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.028356073755560 @@ 3 2 -459.480829219983150 @@ 3 3 -459.341158600348137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8576 % Double Excitation Contribution : 5.1424 % ||T1||/||T2|| : 4.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.968927 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.172616 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.049655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194790 Printed all double excitations greater than 0.045354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7158 % Double Excitation Contribution : 8.2842 % ||T1||/||T2|| : 3.3273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.950783 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062030 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.062144 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.226878 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.075340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1632 % Double Excitation Contribution : 2.8368 % ||T1||/||T2|| : 5.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | -0.979693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.035110 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.070820 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.035728 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.053221 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.035110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1176252643 3.2007462603 2 0.6801565294 18.5080006453 3 0.7834432109 21.3185742178 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.047191900007249 @@ 3 2 -459.484660634897921 @@ 3 3 -459.381373953453419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.1604 % / 0.9938 % ||T1||/||T2|| : 9.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.987196 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.071770 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024081 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1975 % Double Excitation Contribution (+/-): 0.8618 % / 1.9407 % ||T1||/||T2|| : 5.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.966929 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.081650 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.111850 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.035242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0478 % Double Excitation Contribution (+/-): 0.2254 % / 0.7268 % ||T1||/||T2|| : 10.1988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.969226 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.046793 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.029270 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.030793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8489617893 23.1014254283 2 0.8494708396 23.1152773913 3 0.9169391502 24.9511835141 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.315855375025649 @@ 4 2 -459.315346324738300 @@ 4 3 -459.247878014097694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4188 % Double Excitation Contribution : 1.5812 % ||T1||/||T2|| : 7.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701462 | | 3 2 | 1 2 | 9 | | -0.701462 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031696 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031696 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031696 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4923 % Double Excitation Contribution : 2.5077 % ||T1||/||T2|| : 6.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.698172 | | 3 2 | 1 2 | 9 | | 0.698172 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.098383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3308 % Double Excitation Contribution : 96.6692 % ||T1||/||T2|| : 0.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.069052 | | 2 3 | 2 2 | 16 | | -0.108869 | | 3 2 | 1 2 | 9 | | 0.069052 | | 3 2 | 2 2 | 10 | | -0.108869 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.982939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.036501 Printed all double excitations greater than 0.196641 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8110031257 22.0685176499 2 0.8516359851 23.1741939968 3 0.9169001224 24.9501215141 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.353814038593953 @@ 4 2 -459.313181179258947 @@ 4 3 -459.247917041881237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5928 % Double Excitation Contribution (+/-): 0.1008 % / 0.3064 % ||T1||/||T2|| : 15.6382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704334 | | 3 2 | 1 2 | 9 | | 0.704334 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014759 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014759 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.013797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.012763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2777 % Double Excitation Contribution (+/-): 0.0939 % / 0.6284 % ||T1||/||T2|| : 11.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.704539 | | 3 2 | 1 2 | 9 | | 0.704539 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.051144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.016998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8177 % Double Excitation Contribution (+/-): 0.0130 % / 87.1693 % ||T1||/||T2|| : 0.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.135098 | | 2 3 | 2 2 | 16 | | 0.213833 | | 3 2 | 1 2 | 9 | | 0.135098 | | 3 2 | 2 2 | 10 | | -0.213833 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.933401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.071604 Printed all double excitations greater than 0.186743 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1648171643291789 Iter. 1: Coupled cluster CCSD energy : -460.1779053254202836 Iter. 2: Coupled cluster CCSD energy : -460.1839749747691712 Iter. 3: Coupled cluster CCSD energy : -460.1844559410284319 Iter. 4: Coupled cluster CCSD energy : -460.1844572186512892 Iter. 5: Coupled cluster CCSD energy : -460.1844365709552562 Iter. 6: Coupled cluster CCSD energy : -460.1844437815740321 Iter. 7: Coupled cluster CCSD energy : -460.1844426217797945 Iter. 8: Coupled cluster CCSD energy : -460.1844428553248463 Iter. 9: Coupled cluster CCSD energy : -460.1844428566762986 CCSD energy converged to within 0.10D-07 is -460.184442856676 Final 2-norm of the CC vector function: 2.91491351D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1648171643 Total CCSD energy: -460.1844428567 +--------------------------------------------+ ! 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: 2705 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 0.3316311934 9.0241438198 2 0.5310688903 14.4511196167 3 0.6097683557 16.5926410049 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.852811663268255 @@ 1 2 -459.653373966348511 @@ 1 3 -459.574674501016602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0552 % Double Excitation Contribution : 6.9448 % ||T1||/||T2|| : 3.6605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.952113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.199842 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.057819 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.062712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.192930 Printed all double excitations greater than 0.052706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1864 % Double Excitation Contribution : 56.8136 % ||T1||/||T2|| : 0.8719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.582921 | | 1 1 | 1 5 | 33 | | 0.213431 | | 1 1 | 6 5 | 38 | | 0.151818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.575931 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.151600 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.239012 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.239012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.131433 Printed all double excitations greater than 0.150750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2970 % Double Excitation Contribution : 70.7030 % ||T1||/||T2|| : 0.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.458076 | | 1 1 | 1 5 | 33 | | -0.149887 | | 1 1 | 2 5 | 34 | | 0.168520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.266881 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.512448 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.350735 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.350735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.108253 Printed all double excitations greater than 0.168170 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.1322398414 3.5984291331 2 0.5688400018 15.4789238440 3 0.7198245342 19.5874219648 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.052203015243265 @@ 1 2 -459.615602854840063 @@ 1 3 -459.464618322440572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5639 % Double Excitation Contribution (+/-): 0.0824 % / 0.3537 % ||T1||/||T2|| : 15.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.983361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016483 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.015823 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014458 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015541 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018082 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1722 % Double Excitation Contribution (+/-): 0.1008 % / 4.7270 % ||T1||/||T2|| : 4.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.939262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.127294 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054264 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051573 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051573 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054264 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051573 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5395 % Double Excitation Contribution (+/-): 0.1153 % / 1.3453 % ||T1||/||T2|| : 8.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.973999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.086080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024170 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1246224396 3.3911490856 2 0.5407654296 14.7149758713 3 0.6906486126 18.7935047505 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.059820417061189 @@ 2 2 -459.643677427115051 @@ 2 3 -459.493794244114270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6839 % Double Excitation Contribution : 13.3161 % ||T1||/||T2|| : 2.5514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.925451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.319097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.186208 Printed all double excitations greater than 0.072982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4753 % Double Excitation Contribution : 87.5247 % ||T1||/||T2|| : 0.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.309036 | | 1 2 | 2 2 | 25 | | -0.110106 | | 1 2 | 6 2 | 29 | | 0.120405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.896461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.070641 Printed all double excitations greater than 0.187109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4652 % Double Excitation Contribution : 14.5348 % ||T1||/||T2|| : 2.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.917634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.202809 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.127879 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.221883 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.092673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.184895 Printed all double excitations greater than 0.076249 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1116313413 3.0376433176 2 0.4885220093 13.2933600900 3 0.6868045417 18.6889022609 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.072811515391209 @@ 2 2 -459.695920847379455 @@ 2 3 -459.497638314994390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0780 % Double Excitation Contribution (+/-): 0.0988 % / 2.8233 % ||T1||/||T2|| : 5.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.144659 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.036594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2100 % Double Excitation Contribution (+/-): 1.3688 % / 70.4212 % ||T1||/||T2|| : 0.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.448600 | | 1 2 | 2 2 | 25 | | -0.144815 | | 1 2 | 6 2 | 29 | | 0.226420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.805515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.106226 Printed all double excitations greater than 0.169458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3759 % Double Excitation Contribution (+/-): 0.2598 % / 3.3643 % ||T1||/||T2|| : 5.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.956191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.086394 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.123971 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.041281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038074 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1246224396 3.3911490856 2 0.5407654296 14.7149758713 3 0.6906486126 18.7935047505 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.059820417061189 @@ 3 2 -459.643677427115051 @@ 3 3 -459.493794244114270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6839 % Double Excitation Contribution : 13.3161 % ||T1||/||T2|| : 2.5514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.925451 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.319097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.186208 Printed all double excitations greater than 0.072982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4753 % Double Excitation Contribution : 87.5247 % ||T1||/||T2|| : 0.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.309036 | | 1 3 | 2 2 | 27 | | -0.110106 | | 1 3 | 6 2 | 31 | | 0.120405 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.896461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.070641 Printed all double excitations greater than 0.187109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4652 % Double Excitation Contribution : 14.5348 % ||T1||/||T2|| : 2.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.917634 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.202809 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.127879 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.221883 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.092673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.184895 Printed all double excitations greater than 0.076249 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1116313413 3.0376433176 2 0.4885220093 13.2933600900 3 0.6868045417 18.6889022609 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.072811515391209 @@ 3 2 -459.695920847379455 @@ 3 3 -459.497638314994390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0780 % Double Excitation Contribution (+/-): 0.0988 % / 2.8233 % ||T1||/||T2|| : 5.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977840 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.144659 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.036594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2100 % Double Excitation Contribution (+/-): 1.3688 % / 70.4212 % ||T1||/||T2|| : 0.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.448600 | | 1 3 | 2 2 | 27 | | -0.144815 | | 1 3 | 6 2 | 31 | | 0.226420 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.805515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.106226 Printed all double excitations greater than 0.169458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3759 % Double Excitation Contribution (+/-): 0.2598 % / 3.3643 % ||T1||/||T2|| : 5.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.956191 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.086394 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.123971 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.041281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038074 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.5830422455 15.8653865539 2 0.8404524522 22.8698745862 3 0.8434957042 22.9526856852 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.601400611140718 @@ 4 2 -459.343990404508133 @@ 4 3 -459.340947152523086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2269 % Double Excitation Contribution : 99.7731 % ||T1||/||T2|| : 0.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.026546 | | 2 3 | 2 2 | 16 | | -0.020651 | | 3 2 | 1 2 | 9 | | -0.026546 | | 3 2 | 2 2 | 10 | | -0.020651 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.960187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.009526 Printed all double excitations greater than 0.199773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5348 % Double Excitation Contribution : 3.4652 % ||T1||/||T2|| : 5.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694725 | | 3 2 | 1 2 | 9 | | -0.694725 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039958 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039958 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039958 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039958 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.040012 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.040012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5234 % Double Excitation Contribution : 3.4766 % ||T1||/||T2|| : 5.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694665 | | 3 2 | 1 2 | 9 | | 0.694665 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038232 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040235 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040235 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038232 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042003 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037291 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.5272416860 14.3469760901 2 0.8051606726 21.9095364134 3 0.8430466866 22.9404672964 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.657201170646658 @@ 4 2 -459.379282184056308 @@ 4 3 -459.341396170063376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6966 % Double Excitation Contribution (+/-): 0.2127 % / 99.0907 % ||T1||/||T2|| : 0.0838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.046831 | | 2 3 | 2 2 | 16 | | 0.035906 | | 3 2 | 1 2 | 9 | | -0.046831 | | 3 2 | 2 2 | 10 | | -0.035906 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.956486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.016693 Printed all double excitations greater than 0.199302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1834 % Double Excitation Contribution (+/-): 0.0986 % / 0.7180 % ||T1||/||T2|| : 11.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703043 | | 3 2 | 1 2 | 9 | | 0.703043 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019228 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022713 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019228 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022713 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.019747 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.019747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9330 % Double Excitation Contribution (+/-): 0.1185 % / 0.9485 % ||T1||/||T2|| : 9.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703303 | | 3 2 | 1 2 | 9 | | 0.703303 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022495 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.022495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020659 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1844428566762986 Iter. 1: Coupled cluster CC3 energy : -460.1879986440272319 Iter. 2: Coupled cluster CC3 energy : -460.1884441956273690 Iter. 3: Coupled cluster CC3 energy : -460.1887704942649862 Iter. 4: Coupled cluster CC3 energy : -460.1888016087284541 Iter. 5: Coupled cluster CC3 energy : -460.1888009559207262 Iter. 6: Coupled cluster CC3 energy : -460.1887996769369238 Iter. 7: Coupled cluster CC3 energy : -460.1887993674286008 Iter. 8: Coupled cluster CC3 energy : -460.1887992804578289 Iter. 9: Coupled cluster CC3 energy : -460.1887992877253168 CC3 energy converged to within 0.10D-07 is -460.188799287725 Final 2-norm of the CC vector function: 5.17633605D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1844428567 Total CC3 energy: -460.1887992877 +--------------------------------------------+ ! 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: 2705 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= 0.609768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3254187895 8.8550957095 2 0.4856502406 13.2152152894 3 0.5637964604 15.3416821004 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.863380498253605 @@ 1 2 -459.703149047096360 @@ 1 3 -459.625002827316678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6094 % Double Excitation Contribution : 8.3906 % ||T1||/||T2|| : 3.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.945183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.229408 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.065031 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191426 Printed all double excitations greater than 0.057933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4242 % Double Excitation Contribution : 72.5758 % ||T1||/||T2|| : 0.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.430844 | | 1 1 | 1 5 | 33 | | 0.235497 | | 1 1 | 6 5 | 38 | | 0.125705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.548690 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396691 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.104736 Printed all double excitations greater than 0.170383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0509 % Double Excitation Contribution : 87.9491 % ||T1||/||T2|| : 0.3702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | -0.276154 | | 1 1 | 2 5 | 34 | | 0.136985 | | 1 1 | 6 5 | 38 | | -0.136627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.593375 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.453314 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.453314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.069429 Printed all double excitations greater than 0.187562 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= 0.563796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325619 8.860531 2 0.486840 13.247589 3 0.564858 15.370560 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= 0.564858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325614 8.860413 2 0.486818 13.246999 3 0.564834 15.369925 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.623964914260625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6350 % Double Excitation Contribution : 8.3650 % ||T1||/||T2|| : 3.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.945305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.228912 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.064919 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7611 % Double Excitation Contribution : 72.2389 % ||T1||/||T2|| : 0.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.434014 | | 1 1 | 1 5 | 33 | | 0.235978 | | 1 1 | 6 5 | 38 | | 0.126568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.550873 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.392802 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.392802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.105378 Printed all double excitations greater than 0.169987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8661 % Double Excitation Contribution : 88.1339 % ||T1||/||T2|| : 0.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | -0.273713 | | 1 1 | 2 5 | 34 | | 0.137398 | | 1 1 | 6 5 | 38 | | -0.136062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.590973 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.455300 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.455300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.068895 Printed all double excitations greater than 0.187759 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= 0.486818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325932 8.869060 2 0.488699 13.298168 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= 0.488699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325925 8.868876 2 0.488658 13.297062 Converged root to diff. 0.000041 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.700141228379948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6742 % Double Excitation Contribution : 8.3258 % ||T1||/||T2|| : 3.3183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.945491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.228184 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.064728 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191493 Printed all double excitations greater than 0.057709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2950 % Double Excitation Contribution : 71.7050 % ||T1||/||T2|| : 0.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.439038 | | 1 1 | 1 5 | 33 | | 0.236654 | | 1 1 | 6 5 | 38 | | 0.127912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.554252 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.386612 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.386612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.106386 Printed all double excitations greater than 0.169358 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326534 8.885446 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326532 8.885394 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.862267051349590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7560 % Double Excitation Contribution : 8.2440 % ||T1||/||T2|| : 3.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.945871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.226568 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.064323 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.060172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057425 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.719825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1338386826 3.6419358134 2 0.5617556889 15.2861498835 3 0.7185040143 19.5514887906 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.054960605163046 @@ 1 2 -459.627043598798139 @@ 1 3 -459.470295273383897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5351 % Double Excitation Contribution (+/-): 0.0851 % / 0.3799 % ||T1||/||T2|| : 14.6318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.983448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018355 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013918 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016587 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014942 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015821 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018608 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9983 % Double Excitation Contribution (+/-): 0.1228 % / 5.8789 % ||T1||/||T2|| : 3.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.933970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.150562 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.055459 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057420 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057420 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.055459 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057420 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193905 Printed all double excitations greater than 0.048997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2760 % Double Excitation Contribution (+/-): 0.1283 % / 1.5957 % ||T1||/||T2|| : 7.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.972215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.096559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026260 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= 0.718504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133839 3.641942 2 0.561756 15.286163 3 0.718505 19.551517 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.470294224591896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5351 % Double Excitation Contribution (+/-): 0.0851 % / 0.3799 % ||T1||/||T2|| : 14.6318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.983448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018355 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013918 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016587 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014942 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015821 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018608 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9983 % Double Excitation Contribution (+/-): 0.1228 % / 5.8789 % ||T1||/||T2|| : 3.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.933970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.150562 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.055459 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057420 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057420 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.055459 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057420 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193905 Printed all double excitations greater than 0.048997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2760 % Double Excitation Contribution (+/-): 0.1283 % / 1.5957 % ||T1||/||T2|| : 7.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.972215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.096559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026260 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= 0.561756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133904 3.643718 2 0.562471 15.305609 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= 0.562471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133904 3.643714 2 0.562471 15.305603 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.626328707988989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5368 % Double Excitation Contribution (+/-): 0.0849 % / 0.3783 % ||T1||/||T2|| : 14.6596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.983442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018208 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013873 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016555 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014926 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015802 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018584 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0914 % Double Excitation Contribution (+/-): 0.1211 % / 5.7875 % ||T1||/||T2|| : 3.9905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.934367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.148653 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.055419 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057041 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057041 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.055419 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057041 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194001 Printed all double excitations greater than 0.048615 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134065 3.648099 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134065 3.648098 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.054734147449892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5409 % Double Excitation Contribution (+/-): 0.0844 % / 0.3747 % ||T1||/||T2|| : 14.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.983426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.017907 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013768 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016451 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014870 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015749 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018527 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013551 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.690649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1158009446 3.1511039961 2 0.4882641640 13.2863437636 3 0.6805695696 18.5192400389 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.072998343099982 @@ 2 2 -459.700535123685711 @@ 2 3 -459.508229718166263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9790 % Double Excitation Contribution : 17.0210 % ||T1||/||T2|| : 2.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.904992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.369910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.182186 Printed all double excitations greater than 0.082513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9596 % Double Excitation Contribution : 86.0404 % ||T1||/||T2|| : 0.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.347550 | | 1 2 | 6 2 | 29 | | 0.106327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.074725 Printed all double excitations greater than 0.185516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8308 % Double Excitation Contribution : 16.1692 % ||T1||/||T2|| : 2.2770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.909780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.145723 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.128413 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.289410 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.097950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.183118 Printed all double excitations greater than 0.080422 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= 0.680570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115850 3.152435 2 0.488504 13.292883 3 0.680617 18.520520 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.508182671142492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9986 % Double Excitation Contribution : 17.0014 % ||T1||/||T2|| : 2.2095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.905102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.369654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.182207 Printed all double excitations greater than 0.082465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9519 % Double Excitation Contribution : 86.0481 % ||T1||/||T2|| : 0.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.347391 | | 1 2 | 6 2 | 29 | | 0.106384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.074705 Printed all double excitations greater than 0.185524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8469 % Double Excitation Contribution : 16.1531 % ||T1||/||T2|| : 2.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.909875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.145967 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.128501 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.288977 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.097944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.183136 Printed all double excitations greater than 0.080382 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= 0.488504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116717 3.176029 2 0.492682 13.406558 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= 0.492682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116700 3.175557 2 0.492598 13.404274 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.696201260008252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3276 % Double Excitation Contribution : 16.6724 % ||T1||/||T2|| : 2.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.906942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.365345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.182568 Printed all double excitations greater than 0.081664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8230 % Double Excitation Contribution : 86.1770 % ||T1||/||T2|| : 0.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.344667 | | 1 2 | 2 2 | 25 | | -0.075386 | | 1 2 | 6 2 | 29 | | 0.107419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.074359 Printed all double excitations greater than 0.185663 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118109 3.213906 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118104 3.213778 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.070695115192450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8278 % Double Excitation Contribution : 16.1722 % ||T1||/||T2|| : 2.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.909732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.358720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183115 Printed all double excitations greater than 0.080429 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.686805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1053090637 2.8656053923 2 0.4342181991 11.8156782471 3 0.6778369871 18.4448826865 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.083490224054572 @@ 2 2 -459.754581088608347 @@ 2 3 -459.510962300671281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1608 % Double Excitation Contribution (+/-): 0.1035 % / 3.7357 % ||T1||/||T2|| : 5.0047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.972762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.171601 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6560 % Double Excitation Contribution (+/-): 1.2125 % / 67.1315 % ||T1||/||T2|| : 0.6806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.509154 | | 1 2 | 6 2 | 29 | | 0.199442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.791543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.112527 Printed all double excitations greater than 0.165341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1327 % Double Excitation Contribution (+/-): 0.6575 % / 4.2098 % ||T1||/||T2|| : 4.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.954584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.068816 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.071254 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.160840 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044124 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= 0.677837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105336 2.866349 2 0.434443 11.821785 3 0.677873 18.445860 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.510926390544853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1653 % Double Excitation Contribution (+/-): 0.1035 % / 3.7312 % ||T1||/||T2|| : 5.0078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.972787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.171470 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6409 % Double Excitation Contribution (+/-): 1.2134 % / 67.1458 % ||T1||/||T2|| : 0.6803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.508935 | | 1 2 | 6 2 | 29 | | 0.199538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.791603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.112500 Printed all double excitations greater than 0.165359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1411 % Double Excitation Contribution (+/-): 0.6546 % / 4.2043 % ||T1||/||T2|| : 4.4250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.954644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.068887 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.071069 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.160655 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044086 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= 0.434443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106166 2.888921 2 0.439857 11.969125 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= 0.439857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106152 2.888539 2 0.439750 11.966208 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= 0.439750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106152 2.888546 2 0.439752 11.966264 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.749047181672267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2740 % Double Excitation Contribution (+/-): 0.1026 % / 3.6234 % ||T1||/||T2|| : 5.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.973396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.168455 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3079 % Double Excitation Contribution (+/-): 1.2324 % / 67.4597 % ||T1||/||T2|| : 0.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.503890 | | 1 2 | 6 2 | 29 | | 0.202036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.792791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.111907 Printed all double excitations greater than 0.165761 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107095 2.914208 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107094 2.914187 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.081704885963347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3868 % Double Excitation Contribution (+/-): 0.1018 % / 3.5113 % ||T1||/||T2|| : 5.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.165275 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038017 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.690649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1158009446 3.1511039961 2 0.4882641640 13.2863437636 3 0.6805695696 18.5192400389 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.072998343099982 @@ 3 2 -459.700535123685711 @@ 3 3 -459.508229718166263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9790 % Double Excitation Contribution : 17.0210 % ||T1||/||T2|| : 2.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.904992 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.369910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.182186 Printed all double excitations greater than 0.082513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9596 % Double Excitation Contribution : 86.0404 % ||T1||/||T2|| : 0.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.347550 | | 1 3 | 6 2 | 31 | | 0.106327 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.074725 Printed all double excitations greater than 0.185516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8308 % Double Excitation Contribution : 16.1692 % ||T1||/||T2|| : 2.2770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.909780 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.145723 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.128413 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.289410 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.097950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.183118 Printed all double excitations greater than 0.080422 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= 0.680570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115850 3.152435 2 0.488504 13.292883 3 0.680617 18.520520 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.508182671142492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9986 % Double Excitation Contribution : 17.0014 % ||T1||/||T2|| : 2.2095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.905102 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.369654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.182207 Printed all double excitations greater than 0.082465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9519 % Double Excitation Contribution : 86.0481 % ||T1||/||T2|| : 0.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.347391 | | 1 3 | 6 2 | 31 | | 0.106384 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.074705 Printed all double excitations greater than 0.185524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8469 % Double Excitation Contribution : 16.1531 % ||T1||/||T2|| : 2.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.909875 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.145967 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.128501 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.288977 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.097944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.183136 Printed all double excitations greater than 0.080382 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= 0.488504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116717 3.176029 2 0.492682 13.406558 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= 0.492682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116700 3.175557 2 0.492598 13.404274 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.696201260008252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3276 % Double Excitation Contribution : 16.6724 % ||T1||/||T2|| : 2.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.906942 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.365345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.182568 Printed all double excitations greater than 0.081664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8230 % Double Excitation Contribution : 86.1770 % ||T1||/||T2|| : 0.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.344667 | | 1 3 | 2 2 | 27 | | -0.075386 | | 1 3 | 6 2 | 31 | | 0.107419 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.074359 Printed all double excitations greater than 0.185663 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118109 3.213906 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118104 3.213778 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.070695115192450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8278 % Double Excitation Contribution : 16.1722 % ||T1||/||T2|| : 2.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.909732 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.358720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183115 Printed all double excitations greater than 0.080429 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.686805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1053090637 2.8656053923 2 0.4342181991 11.8156782471 3 0.6778369871 18.4448826865 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.083490224054572 @@ 3 2 -459.754581088608347 @@ 3 3 -459.510962300671281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1608 % Double Excitation Contribution (+/-): 0.1035 % / 3.7357 % ||T1||/||T2|| : 5.0047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.972762 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.171601 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6560 % Double Excitation Contribution (+/-): 1.2125 % / 67.1315 % ||T1||/||T2|| : 0.6806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.509154 | | 1 3 | 6 2 | 31 | | 0.199442 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.791543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.112527 Printed all double excitations greater than 0.165341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1327 % Double Excitation Contribution (+/-): 0.6575 % / 4.2098 % ||T1||/||T2|| : 4.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.954584 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.068816 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.071254 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.160840 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044124 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= 0.677837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105336 2.866349 2 0.434443 11.821785 3 0.677873 18.445860 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.510926390544853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1653 % Double Excitation Contribution (+/-): 0.1035 % / 3.7312 % ||T1||/||T2|| : 5.0078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.972787 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.171470 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6409 % Double Excitation Contribution (+/-): 1.2134 % / 67.1458 % ||T1||/||T2|| : 0.6803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.508935 | | 1 3 | 6 2 | 31 | | 0.199538 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.791603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.112500 Printed all double excitations greater than 0.165359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1411 % Double Excitation Contribution (+/-): 0.6546 % / 4.2043 % ||T1||/||T2|| : 4.4250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.954644 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.068887 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.071069 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.160655 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044086 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= 0.434443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106166 2.888921 2 0.439857 11.969125 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= 0.439857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106152 2.888539 2 0.439750 11.966208 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= 0.439750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106152 2.888546 2 0.439752 11.966264 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.749047181672267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2740 % Double Excitation Contribution (+/-): 0.1026 % / 3.6234 % ||T1||/||T2|| : 5.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.973396 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.168455 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3079 % Double Excitation Contribution (+/-): 1.2324 % / 67.4597 % ||T1||/||T2|| : 0.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.503890 | | 1 3 | 6 2 | 31 | | 0.202036 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.792791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.111907 Printed all double excitations greater than 0.165761 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107095 2.914208 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107094 2.914187 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.081704885963347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3868 % Double Excitation Contribution (+/-): 0.1018 % / 3.5113 % ||T1||/||T2|| : 5.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974026 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.165275 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038017 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.843496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4749466984 12.9239570900 2 0.8378427370 22.7988606238 3 0.8406027144 22.8739634299 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.713852589305020 @@ 4 2 -459.350956550734452 @@ 4 3 -459.348196573309451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0901 % Double Excitation Contribution : 99.9099 % ||T1||/||T2|| : 0.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.013841 | | 2 3 | 2 2 | 16 | | -0.016063 | | 3 2 | 1 2 | 9 | | -0.013841 | | 3 2 | 2 2 | 10 | | -0.016063 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.972585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.006004 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1034 % Double Excitation Contribution : 3.8966 % ||T1||/||T2|| : 4.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693158 | | 3 2 | 1 2 | 9 | | -0.693158 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040541 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040541 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | 0.041647 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040541 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.041647 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040541 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.047583 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.047583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9253 % Double Excitation Contribution : 4.0747 % ||T1||/||T2|| : 4.8520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.692525 | | 3 2 | 1 2 | 9 | | 0.692525 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.051255 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.051255 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.050342 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.050342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040372 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= 0.840603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475133 12.929027 2 0.837845 22.798927 3 0.840606 22.874057 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.348193132398421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0903 % Double Excitation Contribution : 99.9097 % ||T1||/||T2|| : 0.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.013860 | | 2 3 | 2 2 | 16 | | -0.016066 | | 3 2 | 1 2 | 9 | | -0.013860 | | 3 2 | 2 2 | 10 | | -0.016066 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.972567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.006009 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1034 % Double Excitation Contribution : 3.8966 % ||T1||/||T2|| : 4.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693158 | | 3 2 | 1 2 | 9 | | -0.693158 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040541 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040541 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | 0.041647 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040541 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.041647 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040541 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.047583 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.047583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9253 % Double Excitation Contribution : 4.0747 % ||T1||/||T2|| : 4.8520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.692525 | | 3 2 | 1 2 | 9 | | 0.692525 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.051255 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.051255 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.050342 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.050342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040372 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= 0.837845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475310 12.933843 2 0.837848 22.798991 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.350951754496009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0903 % Double Excitation Contribution : 99.9097 % ||T1||/||T2|| : 0.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.013868 | | 2 3 | 2 2 | 16 | | -0.016072 | | 3 2 | 1 2 | 9 | | -0.013868 | | 3 2 | 2 2 | 10 | | -0.016072 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.972543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.006012 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1034 % Double Excitation Contribution : 3.8966 % ||T1||/||T2|| : 4.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693158 | | 3 2 | 1 2 | 9 | | -0.693158 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040541 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040541 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | 0.041647 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040541 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.041647 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040541 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.047583 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.047583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039480 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494100 13.445154 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493301 13.423401 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493335 13.424339 Converged root to diff. -0.000034 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.695463895252431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1052 % Double Excitation Contribution : 99.8948 % ||T1||/||T2|| : 0.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.015728 | | 2 3 | 2 2 | 16 | | -0.016649 | | 3 2 | 1 2 | 9 | | -0.015728 | | 3 2 | 2 2 | 10 | | -0.016649 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.006486 Printed all double excitations greater than 0.199895 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.843047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4180587541 11.3759573792 2 0.8022916477 21.8314662732 3 0.8399629172 22.8565536616 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.770740533661183 @@ 4 2 -459.386507640056152 @@ 4 3 -459.348836370540027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2596 % Double Excitation Contribution (+/-): 0.1601 % / 99.5802 % ||T1||/||T2|| : 0.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.023834 | | 2 3 | 2 2 | 16 | | 0.027018 | | 3 2 | 1 2 | 9 | | -0.023834 | | 3 2 | 2 2 | 10 | | -0.027018 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.971429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.010191 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0255 % Double Excitation Contribution (+/-): 0.1035 % / 0.8710 % ||T1||/||T2|| : 10.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702463 | | 3 2 | 1 2 | 9 | | 0.702463 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.029833 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.029833 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023141 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.023141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6530 % Double Excitation Contribution (+/-): 0.1554 % / 1.1915 % ||T1||/||T2|| : 8.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.702318 | | 3 2 | 1 2 | 9 | | 0.702318 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.030668 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.030668 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023986 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.023986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023212 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= 0.839963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418265 11.381563 2 0.802294 21.831519 3 0.839965 22.856622 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.348833857360205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2601 % Double Excitation Contribution (+/-): 0.1602 % / 99.5797 % ||T1||/||T2|| : 0.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.023869 | | 2 3 | 2 2 | 16 | | 0.027033 | | 3 2 | 1 2 | 9 | | -0.023869 | | 3 2 | 2 2 | 10 | | -0.027033 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.971408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.010201 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0255 % Double Excitation Contribution (+/-): 0.1035 % / 0.8710 % ||T1||/||T2|| : 10.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702463 | | 3 2 | 1 2 | 9 | | 0.702463 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.029833 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.029833 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023141 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.023141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6530 % Double Excitation Contribution (+/-): 0.1554 % / 1.1915 % ||T1||/||T2|| : 8.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.702318 | | 3 2 | 1 2 | 9 | | 0.702318 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.030668 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.030668 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023986 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.023986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023212 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= 0.802294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420713 11.448171 2 0.802332 21.832553 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.386467703884250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2656 % Double Excitation Contribution (+/-): 0.1613 % / 99.5732 % ||T1||/||T2|| : 0.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.024269 | | 2 3 | 2 2 | 16 | | 0.027177 | | 3 2 | 1 2 | 9 | | -0.024269 | | 3 2 | 2 2 | 10 | | -0.027177 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.971079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.010306 Printed all double excitations greater than 0.199734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0267 % Double Excitation Contribution (+/-): 0.1034 % / 0.8699 % ||T1||/||T2|| : 10.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702467 | | 3 2 | 1 2 | 9 | | 0.702467 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.029801 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.029801 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023127 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.023127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440120 11.976279 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439317 11.954428 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439351 11.955339 Converged root to diff. -0.000034 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.749448632879762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3136 % Double Excitation Contribution (+/-): 0.1693 % / 99.5170 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.027752 | | 2 3 | 2 2 | 16 | | 0.028244 | | 3 2 | 1 2 | 9 | | -0.027752 | | 3 2 | 2 2 | 10 | | -0.028244 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.968589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.011201 Printed all double excitations greater than 0.199686 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9990463562 Total MP2 energy: -460.1634416641 Total CC2 energy: -460.1648171643 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3329231 | 9.05930 | 73068.169 | 97.52 | | ^1A1 | 2 | 0.6513320 | 17.72364 | 142950.842 | 87.87 | | ^1A1 | 3 | 0.7888177 | 21.46482 | 173125.478 | 92.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1269838 | 3.45540 | 27869.712 | 99.67 | | ^3A1 | 2 | 0.6049943 | 16.46273 | 132780.901 | 98.49 | | ^3A1 | 3 | 0.7201310 | 19.59576 | 158050.478 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1364611 | 3.71330 | 29949.747 | 94.86 | | ^1B1 | 2 | 0.6839879 | 18.61226 | 150118.001 | 91.72 | | ^1B1 | 3 | 0.8236586 | 22.41289 | 180772.158 | 97.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1176253 | 3.20075 | 25815.761 | 98.85 | | ^3B1 | 2 | 0.6801565 | 18.50800 | 149277.102 | 97.20 | | ^3B1 | 3 | 0.7834432 | 21.31857 | 171945.908 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1364611 | 3.71330 | 29949.747 | 94.86 | | ^1B2 | 2 | 0.6839879 | 18.61226 | 150118.001 | 91.72 | | ^1B2 | 3 | 0.8236586 | 22.41289 | 180772.158 | 97.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1176253 | 3.20075 | 25815.761 | 98.85 | | ^3B2 | 2 | 0.6801565 | 18.50800 | 149277.102 | 97.20 | | ^3B2 | 3 | 0.7834432 | 21.31857 | 171945.908 | 99.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8489618 | 23.10143 | 186325.574 | 98.42 | | ^1A2 | 2 | 0.8494708 | 23.11528 | 186437.298 | 97.49 | | ^1A2 | 3 | 0.9169392 | 24.95118 | 201244.880 | 3.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8110031 | 22.06852 | 177994.610 | 99.59 | | ^3A2 | 2 | 0.8516360 | 23.17419 | 186912.492 | 99.28 | | ^3A2 | 3 | 0.9169001 | 24.95012 | 201236.315 | 12.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8318940885 2 ^1A1 -459.5134851967 3 ^1A1 -459.3759994375 1 ^3A1 -460.0378334101 2 ^3A1 -459.5598228585 3 ^3A1 -459.4446861920 1 ^1B1 -460.0283560738 2 ^1B1 -459.4808292200 3 ^1B1 -459.3411586003 1 ^3B1 -460.0471919000 2 ^3B1 -459.4846606349 3 ^3B1 -459.3813739535 1 ^1B2 -460.0283560738 2 ^1B2 -459.4808292200 3 ^1B2 -459.3411586003 1 ^3B2 -460.0471919000 2 ^3B2 -459.4846606349 3 ^3B2 -459.3813739535 1 ^1A2 -459.3158553750 2 ^1A2 -459.3153463247 3 ^1A2 -459.2478780141 1 ^3A2 -459.3538140386 2 ^3A2 -459.3131811793 3 ^3A2 -459.2479170419 Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1648171643 Total CCSD energy: -460.1844428567 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3316312 | 9.02414 | 72784.633 | 93.06 | | ^1A1 | 2 | 0.5310689 | 14.45112 | 116556.148 | 43.19 | | ^1A1 | 3 | 0.6097684 | 16.59264 | 133828.684 | 29.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1322398 | 3.59843 | 29023.290 | 99.56 | | ^3A1 | 2 | 0.5688400 | 15.47892 | 124845.949 | 95.17 | | ^3A1 | 3 | 0.7198245 | 19.58742 | 157983.223 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1246224 | 3.39115 | 27351.464 | 86.68 | | ^1B1 | 2 | 0.5407654 | 14.71498 | 118684.292 | 12.48 | | ^1B1 | 3 | 0.6906486 | 18.79350 | 151579.848 | 85.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1116313 | 3.03764 | 24500.247 | 97.08 | | ^3B1 | 2 | 0.4885220 | 13.29336 | 107218.187 | 28.21 | | ^3B1 | 3 | 0.6868045 | 18.68890 | 150736.172 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1246224 | 3.39115 | 27351.464 | 86.68 | | ^1B2 | 2 | 0.5407654 | 14.71498 | 118684.292 | 12.48 | | ^1B2 | 3 | 0.6906486 | 18.79350 | 151579.848 | 85.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1116313 | 3.03764 | 24500.247 | 97.08 | | ^3B2 | 2 | 0.4885220 | 13.29336 | 107218.187 | 28.21 | | ^3B2 | 3 | 0.6868045 | 18.68890 | 150736.172 | 96.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5830422 | 15.86539 | 127962.981 | 0.23 | | ^1A2 | 2 | 0.8404525 | 22.86987 | 184457.990 | 96.53 | | ^1A2 | 3 | 0.8434957 | 22.95269 | 185125.907 | 96.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5272417 | 14.34698 | 115716.174 | 0.70 | | ^3A2 | 2 | 0.8051607 | 21.90954 | 176712.340 | 99.18 | | ^3A2 | 3 | 0.8430467 | 22.94047 | 185027.359 | 98.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8528116633 2 ^1A1 -459.6533739663 3 ^1A1 -459.5746745010 1 ^3A1 -460.0522030152 2 ^3A1 -459.6156028548 3 ^3A1 -459.4646183224 1 ^1B1 -460.0598204171 2 ^1B1 -459.6436774271 3 ^1B1 -459.4937942441 1 ^3B1 -460.0728115154 2 ^3B1 -459.6959208474 3 ^3B1 -459.4976383150 1 ^1B2 -460.0598204171 2 ^1B2 -459.6436774271 3 ^1B2 -459.4937942441 1 ^3B2 -460.0728115154 2 ^3B2 -459.6959208474 3 ^3B2 -459.4976383150 1 ^1A2 -459.6014006111 2 ^1A2 -459.3439904045 3 ^1A2 -459.3409471525 1 ^3A2 -459.6572011706 2 ^3A2 -459.3792821841 3 ^3A2 -459.3413961701 Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1844428567 Total CC3 energy: -460.1887992877 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3265322 | 8.88539 | 71665.542 | 91.76 | | ^1A1 | 2 | 0.4886581 | 13.29706 | 107248.046 | 28.29 | | ^1A1 | 3 | 0.5648344 | 15.36993 | 123966.815 | 11.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1340651 | 3.64810 | 29423.897 | 99.54 | | ^3A1 | 2 | 0.5624706 | 15.30560 | 123448.022 | 94.09 | | ^3A1 | 3 | 0.7185051 | 19.55152 | 157693.632 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1181042 | 3.21378 | 25920.869 | 83.83 | | ^1B1 | 2 | 0.4925980 | 13.40427 | 108112.770 | 13.82 | | ^1B1 | 3 | 0.6806166 | 18.52052 | 149378.080 | 83.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1070944 | 2.91419 | 23504.504 | 96.39 | | ^3B1 | 2 | 0.4397521 | 11.96626 | 96514.430 | 31.31 | | ^3B1 | 3 | 0.6778729 | 18.44586 | 148775.903 | 95.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1181042 | 3.21378 | 25920.869 | 83.83 | | ^1B2 | 2 | 0.4925980 | 13.40427 | 108112.770 | 13.82 | | ^1B2 | 3 | 0.6806166 | 18.52052 | 149378.080 | 83.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1070944 | 2.91419 | 23504.504 | 96.39 | | ^3B2 | 2 | 0.4397521 | 11.96626 | 96514.430 | 31.31 | | ^3B2 | 3 | 0.6778729 | 18.44586 | 148775.903 | 95.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4933354 | 13.42434 | 108274.602 | 0.11 | | ^1A2 | 2 | 0.8378475 | 22.79899 | 183886.277 | 96.10 | | ^1A2 | 3 | 0.8406062 | 22.87406 | 184491.724 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4393507 | 11.95534 | 96426.322 | 0.31 | | ^3A2 | 2 | 0.8023316 | 21.83255 | 176091.427 | 99.03 | | ^3A2 | 3 | 0.8399654 | 22.85662 | 184351.101 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8622670513 2 ^1A1 -459.7001412284 3 ^1A1 -459.6239649143 1 ^3A1 -460.0547341474 2 ^3A1 -459.6263287080 3 ^3A1 -459.4702942246 1 ^1B1 -460.0706951152 2 ^1B1 -459.6962012600 3 ^1B1 -459.5081826711 1 ^3B1 -460.0817048860 2 ^3B1 -459.7490471817 3 ^3B1 -459.5109263905 1 ^1B2 -460.0706951152 2 ^1B2 -459.6962012600 3 ^1B2 -459.5081826711 1 ^3B2 -460.0817048860 2 ^3B2 -459.7490471817 3 ^3B2 -459.5109263905 1 ^1A2 -459.6954638953 2 ^1A2 -459.3509517545 3 ^1A2 -459.3481931324 1 ^3A2 -459.7494486329 2 ^3A2 -459.3864677039 3 ^3A2 -459.3488338574 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 417.264 125.734 Date and time (Linux) : Thu Jan 16 08:25:04 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 57 seconds Total wall time used in DALTON: 2 minutes 6 seconds Date and time (Linux) : Thu Jan 16 08:25:04 2020 Host name : nazare094.cluster