************************************************************************ *************** 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 08:19:27 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 2.700 ******************************************************************* *********** 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 0.07563587 Isotope 1 1 : 0.00000000 0.00000000 -2.62436413 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 -2.6243641256 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.999748 0.000000 1.000000 0.000000 IC 1.999748 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 252721.36 MHz ( 8.429877 cm-1) @ Nuclear repulsion energy : 6.296296296296 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 -1.33855426 -3.40226535 -11.34873562 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: 0.09 seconds Total wall time used in HERMIT: 0.05 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 -104.884298 -10.685800 -8.072590 -2.455972 -0.688900 -0.296425 -0.222224 -0.149865 -0.020073 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 08:19:28 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 -460.012196892 1.03D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003720 @ MULPOP H 0.06; Cl -0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.073287860 2.13D-01 -6.11D-02 5 2 2 0 Virial theorem: -V/T = 2.000029 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.077659442 5.99D-02 -4.37D-03 5 2 2 0 Virial theorem: -V/T = 2.000736 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.078114565 1.52D-02 -4.55D-04 5 2 2 0 Virial theorem: -V/T = 2.000533 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.078157997 2.90D-03 -4.34D-05 5 2 2 0 Virial theorem: -V/T = 2.000556 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.078159388 6.98D-04 -1.39D-06 5 2 2 0 Virial theorem: -V/T = 2.000559 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.078159440 7.72D-05 -5.22D-08 5 2 2 0 Virial theorem: -V/T = 2.000561 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.078159441 1.07D-05 -8.33D-10 5 2 2 0 Virial theorem: -V/T = 2.000561 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.078159441 9.89D-07 -1.35D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.078159440946 9.89D-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 -104.85364827 -10.57274703 -8.04122196 -1.08938830 -0.58889012 0.10692487 0.50941201 0.72117608 0.85177061 0.98379648 1.22851638 2.21528846 3.19857096 2 B1 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088 3 B2 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088 4 A2 0.98379648 E(LUMO) : 0.10692487 au (symmetry 1) - E(HOMO) : -0.46825034 au (symmetry 2) ------------------------------------------ gap : 0.57517520 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.078159440946 @ Nuclear repulsion: 6.296296296296 @ Electronic energy: -466.374455737243 @ Final gradient norm: 0.000000989497 Date and time (Linux) : Thu Jan 16 08:19:28 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 -0.0000 -0.0007 0.2349 0.6154 -0.4352 -1.8446 2 H :s -0.0000 -0.0007 0.0007 -0.0972 -0.1650 -1.0478 2.0308 3 H :pz 0.0000 0.0003 -0.0003 0.0228 0.0346 0.0034 0.0013 4 Cl :s 1.0000 0.0000 0.0000 -0.0004 0.0020 -0.0133 -0.0076 5 Cl :s 0.0001 -1.0013 0.0046 -0.0056 0.0060 -0.0751 -0.0419 6 Cl :s 0.0008 -0.0087 -0.0026 0.9373 -0.2407 0.1391 -0.0478 7 Cl :s 0.0002 -0.0013 0.0007 -0.0079 -0.1111 0.6846 -0.0826 8 Cl :pz -0.0000 0.0052 1.0001 0.0037 0.0071 0.0080 0.0157 9 Cl :pz 0.0000 0.0012 -0.0000 -0.0620 -0.7510 -0.4923 -0.0886 10 Cl :pz -0.0000 -0.0011 -0.0010 0.0188 0.0680 -0.5304 -0.1295 11 Cl :dxx -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790 12 Cl :dyy -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790 13 Cl :dzz -0.0003 0.0025 0.0002 0.0083 0.0369 -0.0440 -0.2230 Orbital 8 9 10 11 12 13 1 H :s 0.0560 -0.4391 0.0000 1.3085 0.8787 0.2416 2 H :s -0.1410 1.4842 -0.0000 -0.6714 0.1907 -0.4419 3 H :pz -0.1224 0.1988 0.0000 -0.2336 1.3256 0.2053 4 Cl :s 0.1062 0.1644 -0.0000 0.0631 0.0484 0.0033 5 Cl :s 0.6803 1.0684 -0.0000 0.4080 0.2850 0.6482 6 Cl :s 1.6575 2.4607 -0.0000 0.9049 0.3049 3.7190 7 Cl :s -2.3546 -4.0611 0.0000 -1.4454 -1.3934 0.2702 8 Cl :pz 0.1407 -0.1239 0.0000 -0.0881 0.0666 0.0301 9 Cl :pz 1.3545 -1.0976 0.0000 -0.6687 0.7287 0.2384 10 Cl :pz -1.6031 1.7434 -0.0000 1.0407 0.2099 -0.2858 11 Cl :dxx 0.1471 0.1266 -0.5000 0.3172 0.2901 -1.0362 12 Cl :dyy 0.1471 0.1266 0.5000 0.3172 0.2901 -1.0362 13 Cl :dzz 0.1565 0.2897 -0.0000 -0.4054 -0.4133 -1.1019 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0000 -0.0193 0.0267 -0.3148 0.9956 2 Cl :px 0.9999 0.0009 -0.1913 -0.0123 0.0212 3 Cl :px -0.0028 -0.9700 -1.8136 -0.0660 0.0890 4 Cl :px 0.0009 -0.0304 2.0582 0.1572 -0.2962 5 Cl :dxz -0.0002 0.0132 -0.0235 0.8877 0.5077 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0000 -0.0193 0.0267 -0.3148 0.9956 2 Cl :py 0.9999 0.0009 -0.1913 -0.0123 0.0212 3 Cl :py -0.0028 -0.9700 -1.8136 -0.0660 0.0890 4 Cl :py 0.0009 -0.0304 2.0582 0.1572 -0.2962 5 Cl :dyz -0.0002 0.0132 -0.0235 0.8877 0.5077 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 08:19:28 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 : -460.2359823618738233 Iter. 1: Coupled cluster CC2 energy : -460.2359773988067673 Iter. 2: Coupled cluster CC2 energy : -460.2365213499122660 Iter. 3: Coupled cluster CC2 energy : -460.2365620654463214 Iter. 4: Coupled cluster CC2 energy : -460.2365587313305468 Iter. 5: Coupled cluster CC2 energy : -460.2365587901395543 Iter. 6: Coupled cluster CC2 energy : -460.2365590243358042 Iter. 7: Coupled cluster CC2 energy : -460.2365590091326339 Iter. 8: Coupled cluster CC2 energy : -460.2365590020843342 CC2 energy converged to within 0.10D-07 is -460.236559002084 Final 2-norm of the CC vector function: 5.55339506D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0781594409 Total MP2 energy: -460.2359823619 Total CC2 energy: -460.2365590021 +--------------------------------------------+ ! 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. 34 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 0.4440657082 12.0836425995 2 0.7918178973 21.5464610269 3 0.8048964624 21.9023468887 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.792493293913651 @@ 1 2 -459.444741104816785 @@ 1 3 -459.431662539644833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6615 % Double Excitation Contribution : 2.3385 % ||T1||/||T2|| : 6.4623 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 | | 0.976931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.031994 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.039335 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.057591 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.041683 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.037397 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.037397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3927 % Double Excitation Contribution : 8.6073 % ||T1||/||T2|| : 3.2585 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 | | -0.914292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.099628 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081411 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.091109 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.059627 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067519 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067519 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067519 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.059626 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1881 % Double Excitation Contribution : 2.8119 % ||T1||/||T2|| : 5.8791 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 | | 0.942698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.039369 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.071496 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.048212 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.037451 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.037451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033537 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3045268608 8.2865974128 2 0.6961893380 18.9442755589 3 0.7170968535 19.5131979951 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.932032141236846 @@ 1 2 -459.540369664097000 @@ 1 3 -459.519462148629373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5765 % Double Excitation Contribution (+/-): 0.1119 % / 0.3115 % ||T1||/||T2|| : 15.3347 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 | | 0.967390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017241 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.019068 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016525 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5090 % Double Excitation Contribution (+/-): 0.1105 % / 0.3805 % ||T1||/||T2|| : 14.2357 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 | | -0.263357 | | 1 1 | 2 5 | 34 | | 0.925284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.020107 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.016260 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015961 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.1092 % / 0.8051 % ||T1||/||T2|| : 10.4103 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 | | 0.759470 | | 1 1 | 2 5 | 34 | | 0.266087 | | 2 2 | 1 2 | 44 | | 0.322816 | | 3 3 | 1 2 | 50 | | 0.322816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.024633 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.029069 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022221 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022221 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.022853 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.022853 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.022853 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.022853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019124 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550935951 6.9414498253 2 0.6399975687 17.4152197352 3 0.8217049994 22.3597304472 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.981465407002247 @@ 2 2 -459.596561433388388 @@ 2 3 -459.414854002637412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9591 % Double Excitation Contribution : 3.0409 % ||T1||/||T2|| : 5.6467 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 | | 0.974776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.095000 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.038672 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3355 % Double Excitation Contribution : 3.6645 % ||T1||/||T2|| : 5.1273 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 | | 0.970537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.039363 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052457 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.040272 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.039741 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.097719 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8439 % Double Excitation Contribution : 2.1561 % ||T1||/||T2|| : 6.7365 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 | | 0.984478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.034906 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.032982 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033734 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.030418 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036264 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030645 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029367 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2305536032 6.2736826785 2 0.6189446375 16.8423403358 3 0.7899836666 21.4965490707 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.006005398851926 @@ 2 2 -459.617614364581925 @@ 2 3 -459.446575335512762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2214 % Double Excitation Contribution (+/-): 0.1685 % / 0.6101 % ||T1||/||T2|| : 11.2890 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 | | 0.980642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.040344 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8955 % Double Excitation Contribution (+/-): 0.3168 % / 0.7877 % ||T1||/||T2|| : 9.4626 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 | | 0.975580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.021432 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021926 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040022 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.045941 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.026305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4211 % Double Excitation Contribution (+/-): 0.1385 % / 0.4404 % ||T1||/||T2|| : 13.1052 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 | | 0.978675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.020400 | | 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | -0.015872 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.016046 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.016046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015217 ******************************************************************************* -------------------------- 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. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550935951 6.9414498253 2 0.6399975687 17.4152197352 3 0.8217049994 22.3597304472 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.981465407002247 @@ 3 2 -459.596561433388388 @@ 3 3 -459.414854002637412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9591 % Double Excitation Contribution : 3.0409 % ||T1||/||T2|| : 5.6467 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 | | 0.974776 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041538 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.095000 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.038672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3355 % Double Excitation Contribution : 3.6645 % ||T1||/||T2|| : 5.1273 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 | | 0.970537 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.039363 | | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.040272 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052457 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.039741 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.097719 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8439 % Double Excitation Contribution : 2.1561 % ||T1||/||T2|| : 6.7365 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 | | 0.984478 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033734 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.034906 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.032982 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.030418 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036264 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030645 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029367 ******************************************************************************* -------------------------- 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. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2305536032 6.2736826785 2 0.6189446375 16.8423403358 3 0.7899836666 21.4965490707 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.006005398851926 @@ 3 2 -459.617614364581925 @@ 3 3 -459.446575335512762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2214 % Double Excitation Contribution (+/-): 0.1685 % / 0.6101 % ||T1||/||T2|| : 11.2890 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 | | 0.980642 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.040344 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8955 % Double Excitation Contribution (+/-): 0.3168 % / 0.7877 % ||T1||/||T2|| : 9.4626 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 | | 0.975580 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.021432 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021926 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040022 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.045941 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.026305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4211 % Double Excitation Contribution (+/-): 0.1385 % / 0.4404 % ||T1||/||T2|| : 13.1052 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 | | 0.978675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.016046 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.020400 | | 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.015872 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.016046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015217 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8534161052 23.2226335284 2 0.8544479885 23.2507125021 3 0.9366923770 25.4886961579 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.383142896927723 @@ 4 2 -459.382111013597353 @@ 4 3 -459.299866625056040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5109 % Double Excitation Contribution : 1.4891 % ||T1||/||T2|| : 8.1336 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 | | -0.701201 | | 3 2 | 1 2 | 9 | | 0.701201 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030392 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030392 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030392 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4700 % Double Excitation Contribution : 1.5300 % ||T1||/||T2|| : 8.0226 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 | | 0.701172 | | 3 2 | 1 2 | 9 | | 0.701172 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030394 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030394 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.025333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3500 % Double Excitation Contribution : 1.6500 % ||T1||/||T2|| : 7.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.700140 | | 3 2 | 2 2 | 10 | | 0.700140 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.031983 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.031983 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.031983 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.031983 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.025839 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.025839 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.025839 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.025839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025691 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8150771313 22.1793769800 2 0.8564386935 23.3048823404 3 0.8987006329 24.4548882117 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.421481870805053 @@ 4 2 -459.380120308609719 @@ 4 3 -459.337858369180992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6232 % Double Excitation Contribution (+/-): 0.0916 % / 0.2853 % ||T1||/||T2|| : 16.2591 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 | | 0.703887 | | 3 2 | 1 2 | 9 | | 0.703887 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014139 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5531 % Double Excitation Contribution (+/-): 0.0863 % / 0.3607 % ||T1||/||T2|| : 14.9246 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 | | 0.704915 | | 3 2 | 1 2 | 9 | | -0.704915 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010378 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | -0.004173 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010051 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004611 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | -0.004173 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005486 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004611 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.002744 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005486 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010051 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.006384 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006686 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.002775 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.009004 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.006193 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006173 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.009004 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.002781 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002853 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.004262 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.006392 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005362 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.002886 | | 1 2 3 1 | 4 2 2 5 | 29 14 | (-) 458 | 0.002726 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.002886 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006173 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.009004 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.002886 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.006384 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.004262 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.006686 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.002775 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.002781 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.006392 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005362 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.009004 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.002886 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.006193 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002853 | | 3 1 1 2 | 2 8 5 2 | 14 31 | (-) 1004 | 0.002726 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005675 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005577 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006268 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011472 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.012758 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.004641 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003460 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.004377 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.006247 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.004641 | | 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | -0.002857 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003834 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006550 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004215 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.002705 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004114 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003834 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003801 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005675 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005675 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.007674 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003460 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.004606 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006550 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003801 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.004364 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005577 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005577 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005675 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005577 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011472 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006268 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.004377 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004016 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004215 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.004268 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | 0.004705 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.003968 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.009123 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.003260 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003025 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005106 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006173 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.009123 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010744 | | 4 1 1 1 | 1 2 4 5 | 4 34 | (-) 1654 | -0.002687 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (+) 1538 | -0.003307 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.005563 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004288 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.003994 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.003260 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.003383 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.004431 | | 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.003509 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004861 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.003068 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.004353 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.004107 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003939 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.004162 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.009123 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.003260 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.003719 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003818 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.003186 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004559 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003719 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.003818 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003025 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005106 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006173 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.009123 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (+) 1850 | 0.003307 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.005563 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004288 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.003994 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.003260 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010744 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004559 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.003186 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.004861 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.004162 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.003383 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.004431 | | 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.003509 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.003068 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.004353 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.004107 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003939 | | 2 3 3 3 | 2 3 2 2 | 16 52 | (-) 1972 | 0.002687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.002674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6067 % Double Excitation Contribution (+/-): 0.0897 % / 0.3037 % ||T1||/||T2|| : 15.9132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.700965 | | 3 2 | 2 2 | 10 | | 0.700965 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015216 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015216 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.012617 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.012617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.012543 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 : -460.2365590020843342 Iter. 1: Coupled cluster CCSD energy : -460.2486248971796385 Iter. 2: Coupled cluster CCSD energy : -460.2519767018810626 Iter. 3: Coupled cluster CCSD energy : -460.2521583423010725 Iter. 4: Coupled cluster CCSD energy : -460.2521688584855610 Iter. 5: Coupled cluster CCSD energy : -460.2521593814659582 Iter. 6: Coupled cluster CCSD energy : -460.2521598170199582 Iter. 7: Coupled cluster CCSD energy : -460.2521598182787557 CCSD energy converged to within 0.10D-07 is -460.252159818279 Final 2-norm of the CC vector function: 7.12581394D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2365590021 Total CCSD energy: -460.2521598183 +--------------------------------------------+ ! 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 0.4411543112 12.0044194569 2 0.7027768196 19.1235300515 3 0.7965725462 21.6758416051 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.811005507117898 @@ 1 2 -459.549382998695592 @@ 1 3 -459.455587272102207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0529 % Double Excitation Contribution : 3.9471 % ||T1||/||T2|| : 4.9330 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 | | 0.967273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046852 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.095053 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056308 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.041886 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.041886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8534 % Double Excitation Contribution : 34.1466 % ||T1||/||T2|| : 1.3887 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 | | -0.772152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.119212 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.200383 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.173894 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.248631 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.130529 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.248631 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.130529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.162300 Printed all double excitations greater than 0.116870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2373 % Double Excitation Contribution : 5.7627 % ||T1||/||T2|| : 4.0439 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 | | 0.927222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.128717 | | 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | 0.054108 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.065312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.194152 Printed all double excitations greater than 0.048011 -------------------------- 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 0.3043054922 8.2805736650 2 0.6858272344 18.6623083774 3 0.6993767113 19.0310083985 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.947854326094102 @@ 1 2 -459.566332583861879 @@ 1 3 -459.552783106987249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3972 % Double Excitation Contribution (+/-): 0.1148 % / 0.4880 % ||T1||/||T2|| : 12.8412 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 | | 0.966481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020943 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024749 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019827 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7452 % Double Excitation Contribution (+/-): 0.0933 % / 2.1615 % ||T1||/||T2|| : 6.5841 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 | | -0.759669 | | 1 1 | 2 5 | 34 | | 0.496113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.045140 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030573 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030573 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.034198 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.039752 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.039752 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.034198 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.039752 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.039752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5956 % Double Excitation Contribution (+/-): 0.1497 % / 1.2547 % ||T1||/||T2|| : 8.3788 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 | | 0.404973 | | 1 1 | 2 5 | 34 | | 0.850215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046350 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024157 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024157 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.025076 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.025076 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.025076 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.025076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023701 ******************************************************************************* -------------------------- 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 0.2488264571 6.7709123250 2 0.6324478807 17.2097822735 3 0.7795679504 21.2131230171 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.003333361206671 @@ 2 2 -459.619711937615762 @@ 2 3 -459.472591867843335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2153 % Double Excitation Contribution : 5.7847 % ||T1||/||T2|| : 4.0357 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 | | 0.959807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.154595 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.051075 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8624 % Double Excitation Contribution : 6.1376 % ||T1||/||T2|| : 3.9106 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 | | 0.955929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.057933 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056861 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.052630 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.137225 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.074301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193765 Printed all double excitations greater than 0.049548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9944 % Double Excitation Contribution : 84.0056 % ||T1||/||T2|| : 0.4363 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 | | 0.158277 | | 1 2 | 3 2 | 26 | | 0.329055 | | 1 2 | 6 2 | 29 | | 0.116291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.844095 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.199730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.079986 Printed all double excitations greater than 0.183309 ******************************************************************************* -------------------------- 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 0.2272577653 6.1839983654 2 0.6137440374 16.7008248093 3 0.7282185929 19.8158359198 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.024902053009782 @@ 2 2 -459.638415780842081 @@ 2 3 -459.523941225396015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1412 % / 1.1296 % ||T1||/||T2|| : 8.8141 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 | | 0.977445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.065301 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.024869 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4125 % Double Excitation Contribution (+/-): 0.2790 % / 1.3085 % ||T1||/||T2|| : 7.8735 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 | | 0.971978 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027479 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.037141 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.068755 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.033944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5504 % Double Excitation Contribution (+/-): 1.6588 % / 70.7908 % ||T1||/||T2|| : 0.6167 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 | | 0.213050 | | 1 2 | 3 2 | 26 | | 0.384559 | | 1 2 | 6 2 | 29 | | 0.230044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.778163 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.176469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.104977 Printed all double excitations greater than 0.170235 ******************************************************************************* -------------------------- 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 0.2488264571 6.7709123250 2 0.6324478807 17.2097822735 3 0.7795679504 21.2131230171 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.003333361206671 @@ 3 2 -459.619711937615762 @@ 3 3 -459.472591867843335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2153 % Double Excitation Contribution : 5.7847 % ||T1||/||T2|| : 4.0357 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 | | 0.959807 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067637 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.154595 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8624 % Double Excitation Contribution : 6.1376 % ||T1||/||T2|| : 3.9106 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 | | 0.955929 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057933 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056861 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.052630 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.137225 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.074301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193765 Printed all double excitations greater than 0.049548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9944 % Double Excitation Contribution : 84.0056 % ||T1||/||T2|| : 0.4363 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 | | 0.158277 | | 1 3 | 3 2 | 28 | | 0.329055 | | 1 3 | 6 2 | 31 | | 0.116291 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.844095 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.199730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.079986 Printed all double excitations greater than 0.183309 ******************************************************************************* -------------------------- 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 0.2272577653 6.1839983654 2 0.6137440374 16.7008248093 3 0.7282185929 19.8158359198 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.024902053009782 @@ 3 2 -459.638415780842081 @@ 3 3 -459.523941225396015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1412 % / 1.1296 % ||T1||/||T2|| : 8.8141 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 | | 0.977445 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.065301 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.024869 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4125 % Double Excitation Contribution (+/-): 0.2790 % / 1.3085 % ||T1||/||T2|| : 7.8735 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 | | 0.971978 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027479 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.037141 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.068755 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.033944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5504 % Double Excitation Contribution (+/-): 1.6588 % / 70.7908 % ||T1||/||T2|| : 0.6167 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 | | 0.213050 | | 1 3 | 3 2 | 28 | | 0.384559 | | 1 3 | 6 2 | 31 | | 0.230044 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.778163 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.176469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.104977 Printed all double excitations greater than 0.170235 ******************************************************************************* -------------------------- 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 0.7608239237 20.7030721043 2 0.8455060051 23.0073887573 3 0.8495878683 23.1184619035 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.491335894563747 @@ 4 2 -459.406653813152332 @@ 4 3 -459.402571950013737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0310 % Double Excitation Contribution : 97.9690 % ||T1||/||T2|| : 0.1440 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 | | -0.089489 | | 2 3 | 2 2 | 16 | | -0.046167 | | 3 2 | 1 2 | 9 | | -0.089489 | | 3 2 | 2 2 | 10 | | -0.046167 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.921909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.028502 Printed all double excitations greater than 0.197959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9015 % Double Excitation Contribution : 3.0985 % ||T1||/||T2|| : 5.5922 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 | | -0.695803 | | 3 2 | 1 2 | 9 | | 0.695803 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038300 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038300 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038300 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3289 % Double Excitation Contribution : 3.6711 % ||T1||/||T2|| : 5.1225 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 | | 0.693024 | | 3 2 | 1 2 | 9 | | 0.693024 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.093492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038320 ******************************************************************************* -------------------------- 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 0.7060919859 19.2137403172 2 0.8101182859 22.0444399321 3 0.8484783964 23.0882716388 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.546067832331971 @@ 4 2 -459.442041532416454 @@ 4 3 -459.403681421860995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5640 % Double Excitation Contribution (+/-): 0.3888 % / 96.0472 % ||T1||/||T2|| : 0.1922 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 | | -0.114076 | | 2 3 | 2 2 | 16 | | -0.069066 | | 3 2 | 1 2 | 9 | | 0.114076 | | 3 2 | 2 2 | 10 | | 0.069066 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.913217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.037757 Printed all double excitations greater than 0.196404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3198 % Double Excitation Contribution (+/-): 0.0999 % / 0.5803 % ||T1||/||T2|| : 12.0833 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 | | 0.703253 | | 3 2 | 1 2 | 9 | | 0.703253 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018341 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0279 % Double Excitation Contribution (+/-): 0.1403 % / 0.8318 % ||T1||/||T2|| : 10.0931 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 | | 0.702921 | | 3 2 | 1 2 | 9 | | -0.702921 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019719 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 : -460.2521598182787557 Iter. 1: Coupled cluster CC3 energy : -460.2547468969326587 Iter. 2: Coupled cluster CC3 energy : -460.2549458779951124 Iter. 3: Coupled cluster CC3 energy : -460.2550266978653326 Iter. 4: Coupled cluster CC3 energy : -460.2550289138378048 Iter. 5: Coupled cluster CC3 energy : -460.2550266819528701 Iter. 6: Coupled cluster CC3 energy : -460.2550262035418314 Iter. 7: Coupled cluster CC3 energy : -460.2550260757319620 Iter. 8: Coupled cluster CC3 energy : -460.2550260849732240 CC3 energy converged to within 0.10D-07 is -460.255026084973 Final 2-norm of the CC vector function: 5.44361629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2521598183 Total CC3 energy: -460.2550260850 +--------------------------------------------+ ! 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= 0.796573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4380911396 11.9210663194 2 0.6634169132 18.0524925173 3 0.7740638835 21.0633497376 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.816934945345110 @@ 1 2 -459.591609171744381 @@ 1 3 -459.480962201451746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4793 % Double Excitation Contribution : 4.5207 % ||T1||/||T2|| : 4.5957 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 | | 0.964403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045788 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049520 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108776 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059270 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044003 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0708 % Double Excitation Contribution : 57.9292 % ||T1||/||T2|| : 0.8522 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 | | -0.612071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.240997 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.168416 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.405550 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.167326 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.405551 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.167327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.129724 Printed all double excitations greater than 0.152222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.9057 % Double Excitation Contribution : 51.0943 % ||T1||/||T2|| : 0.9783 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 | | -0.634292 | | 1 1 | 2 5 | 34 | | 0.183113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.222341 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.220655 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.370682 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.370890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8994 Printed all single excitations greater than 0.139865 Printed all double excitations greater than 0.142961 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= 0.774064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438131 11.922139 2 0.663943 18.066803 3 0.667136 18.153699 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= 0.667136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438306 11.926903 2 0.666256 18.129761 3 0.671586 18.274785 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= 0.671586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438299 11.926730 2 0.666166 18.127295 3 0.671413 18.270087 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= 0.671413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438300 11.926736 2 0.666168 18.127359 3 0.671419 18.270250 Converged root to diff. -0.000006 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.583606744270298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5088 % Double Excitation Contribution : 4.4912 % ||T1||/||T2|| : 4.6115 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 | | 0.964557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045395 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049395 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108097 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059170 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043912 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5074 % Double Excitation Contribution : 56.4926 % ||T1||/||T2|| : 0.8776 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 | | -0.622718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.239844 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.169950 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396499 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.166487 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396499 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.166487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.131920 Printed all double excitations greater than 0.150323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8775 % Double Excitation Contribution : 99.1225 % ||T1||/||T2|| : 0.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.050072 | | 2 2 | 2 2 | 45 | | -0.043169 | | 3 3 | 1 2 | 50 | | 0.050073 | | 3 3 | 2 2 | 51 | | 0.043169 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.636526 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.214709 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.636527 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.018735 Printed all double excitations greater than 0.199121 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= 0.666168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438307 11.926928 2 0.666276 18.130292 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= 0.666276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438306 11.926924 2 0.666275 18.130253 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.588751542822820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5094 % Double Excitation Contribution : 4.4906 % ||T1||/||T2|| : 4.6118 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 | | 0.964561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045386 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049394 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108085 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059170 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043910 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5593 % Double Excitation Contribution : 56.4407 % ||T1||/||T2|| : 0.8785 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 | | -0.623102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.239728 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.169973 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396183 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.166494 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396183 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.166494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.131999 Printed all double excitations greater than 0.150254 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438648 11.936230 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438648 11.936220 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.816378042957581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5575 % Double Excitation Contribution : 4.4425 % ||T1||/||T2|| : 4.6379 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 | | 0.964808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.044809 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049197 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.106903 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.058990 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043757 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 -------------------------- 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= 0.699377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3040417935 8.2733980600 2 0.6825513807 18.5731678622 3 0.6980429472 18.9947148309 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.950984291428597 @@ 1 2 -459.572474704311219 @@ 1 3 -459.556983137788507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3478 % Double Excitation Contribution (+/-): 0.1208 % / 0.5314 % ||T1||/||T2|| : 12.3423 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 | | 0.966505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023087 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026239 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1584 % Double Excitation Contribution (+/-): 0.1081 % / 2.7335 % ||T1||/||T2|| : 5.8473 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 | | -0.781973 | | 1 1 | 2 5 | 34 | | 0.450828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053908 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034787 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034787 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037183 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045195 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045195 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037183 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045195 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.1702 % / 1.4189 % ||T1||/||T2|| : 7.8695 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 | | 0.380937 | | 1 1 | 2 5 | 34 | | 0.863571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051642 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025223 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025223 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.026219 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.026219 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.026219 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.026219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025212 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= 0.698043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304042 8.273405 2 0.682551 18.573165 3 0.698042 18.994702 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.556983596264786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3478 % Double Excitation Contribution (+/-): 0.1208 % / 0.5314 % ||T1||/||T2|| : 12.3423 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 | | 0.966505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023087 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026239 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1582 % Double Excitation Contribution (+/-): 0.1081 % / 2.7337 % ||T1||/||T2|| : 5.8471 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 | | -0.781999 | | 1 1 | 2 5 | 34 | | 0.450770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053909 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034789 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034789 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037184 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045197 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045197 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037184 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045197 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4110 % Double Excitation Contribution (+/-): 0.1702 % / 1.4188 % ||T1||/||T2|| : 7.8698 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 | | 0.380892 | | 1 1 | 2 5 | 34 | | 0.863596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051640 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025221 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025221 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.026216 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.026216 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.026216 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.026216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025211 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= 0.682551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304046 8.273523 2 0.682576 18.573847 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.572449736630176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.1207 % / 0.5314 % ||T1||/||T2|| : 12.3430 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 | | 0.966507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023082 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026238 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1604 % Double Excitation Contribution (+/-): 0.1080 % / 2.7315 % ||T1||/||T2|| : 5.8495 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 | | -0.782035 | | 1 1 | 2 5 | 34 | | 0.450749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053872 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034774 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034774 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037172 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045182 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045182 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037172 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045182 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033702 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304243 8.278886 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304243 8.278885 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 -459.950782646494702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3542 % Double Excitation Contribution (+/-): 0.1200 % / 0.5258 % ||T1||/||T2|| : 12.4034 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 | | 0.966497 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022773 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026053 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020474 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016073 ******************************************************************************* -------------------------- 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= 0.779568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450508405 6.6681725724 2 0.6294386025 17.1278956494 3 0.7208825081 19.6162108983 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.009975244450345 @@ 2 2 -459.625587482465164 @@ 2 3 -459.534143576866597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0150 % Double Excitation Contribution : 6.9850 % ||T1||/||T2|| : 3.6492 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 | | 0.953118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.180102 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056485 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6165 % Double Excitation Contribution : 7.3835 % ||T1||/||T2|| : 3.5417 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 | | 0.948947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061291 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061364 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055715 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.163121 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0943 % Double Excitation Contribution : 92.9057 % ||T1||/||T2|| : 0.2763 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 | | 0.171606 | | 1 2 | 2 2 | 25 | | 0.090473 | | 1 2 | 3 2 | 26 | | 0.137890 | | 1 2 | 6 2 | 29 | | 0.105488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.902320 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.194740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.053270 Printed all double excitations greater than 0.192775 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= 0.720883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245147 6.670776 2 0.629485 17.129167 3 0.722342 19.655920 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= 0.722342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245145 6.670722 2 0.629486 17.129176 3 0.722306 19.654947 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.532720048398119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0464 % Double Excitation Contribution : 6.9536 % ||T1||/||T2|| : 3.6580 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 | | 0.953295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.179424 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056377 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6464 % Double Excitation Contribution : 7.3536 % ||T1||/||T2|| : 3.5495 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 | | 0.949115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061313 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061250 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055657 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.162435 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1400 % Double Excitation Contribution : 92.8600 % ||T1||/||T2|| : 0.2773 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 | | 0.171401 | | 1 2 | 2 2 | 25 | | 0.090061 | | 1 2 | 3 2 | 26 | | 0.139559 | | 1 2 | 6 2 | 29 | | 0.105870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.901683 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.195294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.053442 Printed all double excitations greater than 0.192728 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= 0.629486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245288 6.674615 2 0.629560 17.131209 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.625465701173084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0936 % Double Excitation Contribution : 6.9064 % ||T1||/||T2|| : 3.6714 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 | | 0.953560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.178419 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056200 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192970 Printed all double excitations greater than 0.052560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6901 % Double Excitation Contribution : 7.3099 % ||T1||/||T2|| : 3.5609 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 | | 0.949359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061334 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061088 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055569 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.161441 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054074 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245825 6.689234 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245824 6.689217 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.009201858960012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2534 % Double Excitation Contribution : 6.7466 % ||T1||/||T2|| : 3.7178 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 | | 0.954458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.175008 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.055599 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193136 Printed all double excitations greater than 0.051948 ******************************************************************************* -------------------------- 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= 0.728219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246565740 6.1132163500 2 0.6114432019 16.6382158896 3 0.6690898556 18.2068611304 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.030369510989090 @@ 2 2 -459.643582883069769 @@ 2 3 -459.585936229423226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4886 % Double Excitation Contribution (+/-): 0.1553 % / 1.3560 % ||T1||/||T2|| : 8.0725 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 | | 0.975723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076529 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027436 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.3900 % / 1.5948 % ||T1||/||T2|| : 7.0272 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 | | 0.969733 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029422 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.047575 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.081335 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2554 % Double Excitation Contribution (+/-): 1.6936 % / 80.0510 % ||T1||/||T2|| : 0.4726 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 | | 0.241735 | | 1 2 | 2 2 | 25 | | 0.126272 | | 1 2 | 3 2 | 26 | | 0.229286 | | 1 2 | 6 2 | 29 | | 0.210762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.839609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.085453 Printed all double excitations greater than 0.180825 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= 0.669090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224726 6.115111 2 0.611475 16.639094 3 0.670527 18.245979 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= 0.670527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224726 6.115096 2 0.611478 16.639156 3 0.670496 18.245125 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.584530065955505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4950 % Double Excitation Contribution (+/-): 0.1550 % / 1.3500 % ||T1||/||T2|| : 8.0899 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 | | 0.975772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076219 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027383 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0252 % Double Excitation Contribution (+/-): 0.3866 % / 1.5882 % ||T1||/||T2|| : 7.0454 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 | | 0.969795 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029395 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.047278 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.081049 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3305 % Double Excitation Contribution (+/-): 1.6988 % / 79.9707 % ||T1||/||T2|| : 0.4738 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 | | 0.241340 | | 1 2 | 2 2 | 25 | | 0.125405 | | 1 2 | 3 2 | 26 | | 0.230906 | | 1 2 | 6 2 | 29 | | 0.211387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.838813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.085628 Printed all double excitations greater than 0.180742 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= 0.611478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224793 6.116942 2 0.611510 16.640045 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.643515655598321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5002 % Double Excitation Contribution (+/-): 0.1545 % / 1.3453 % ||T1||/||T2|| : 8.1039 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 | | 0.975813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076010 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027347 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0352 % Double Excitation Contribution (+/-): 0.3833 % / 1.5815 % ||T1||/||T2|| : 7.0638 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 | | 0.969850 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029363 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.046975 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.080737 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028034 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225200 6.128004 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225200 6.128002 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.029826132960977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5345 % Double Excitation Contribution (+/-): 0.1527 % / 1.3128 % ||T1||/||T2|| : 8.1998 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 | | 0.976059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.074360 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027046 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024211 ******************************************************************************* -------------------------- 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= 0.779568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450508405 6.6681725724 2 0.6294386025 17.1278956494 3 0.7208825081 19.6162108983 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.009975244450345 @@ 3 2 -459.625587482465164 @@ 3 3 -459.534143576866597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0150 % Double Excitation Contribution : 6.9850 % ||T1||/||T2|| : 3.6492 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 | | 0.953118 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072288 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.180102 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6165 % Double Excitation Contribution : 7.3835 % ||T1||/||T2|| : 3.5417 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 | | 0.948947 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061291 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061364 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055715 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.163121 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0943 % Double Excitation Contribution : 92.9057 % ||T1||/||T2|| : 0.2763 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 | | 0.171606 | | 1 3 | 2 2 | 27 | | 0.090473 | | 1 3 | 3 2 | 28 | | 0.137890 | | 1 3 | 6 2 | 31 | | 0.105488 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.902320 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.194740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.053270 Printed all double excitations greater than 0.192775 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= 0.720883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245147 6.670776 2 0.629485 17.129167 3 0.722342 19.655920 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= 0.722342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245145 6.670722 2 0.629486 17.129176 3 0.722306 19.654947 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.532720048398119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0464 % Double Excitation Contribution : 6.9536 % ||T1||/||T2|| : 3.6580 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 | | 0.953295 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072208 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.179424 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6464 % Double Excitation Contribution : 7.3536 % ||T1||/||T2|| : 3.5495 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 | | 0.949115 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061313 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061250 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055657 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.162435 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1400 % Double Excitation Contribution : 92.8600 % ||T1||/||T2|| : 0.2773 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 | | 0.171401 | | 1 3 | 2 2 | 27 | | 0.090061 | | 1 3 | 3 2 | 28 | | 0.139559 | | 1 3 | 6 2 | 31 | | 0.105870 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.901683 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.195294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.053442 Printed all double excitations greater than 0.192728 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= 0.629486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245288 6.674615 2 0.629560 17.131209 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.625465701173141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0936 % Double Excitation Contribution : 6.9064 % ||T1||/||T2|| : 3.6714 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 | | 0.953560 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072059 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.178419 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192970 Printed all double excitations greater than 0.052560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6901 % Double Excitation Contribution : 7.3099 % ||T1||/||T2|| : 3.5609 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 | | 0.949359 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061334 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061088 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055569 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.161441 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054074 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245825 6.689234 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245824 6.689217 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.009201858960012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2534 % Double Excitation Contribution : 6.7466 % ||T1||/||T2|| : 3.7178 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 | | 0.954458 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071555 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.175008 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193136 Printed all double excitations greater than 0.051948 ******************************************************************************* -------------------------- 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= 0.728219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246565740 6.1132163500 2 0.6114432019 16.6382158896 3 0.6690898556 18.2068611304 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.030369510989090 @@ 3 2 -459.643582883069769 @@ 3 3 -459.585936229423226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4886 % Double Excitation Contribution (+/-): 0.1553 % / 1.3560 % ||T1||/||T2|| : 8.0725 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 | | 0.975723 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076529 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027436 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.3900 % / 1.5948 % ||T1||/||T2|| : 7.0272 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 | | 0.969733 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029422 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.047575 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.081335 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2554 % Double Excitation Contribution (+/-): 1.6936 % / 80.0510 % ||T1||/||T2|| : 0.4726 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 | | 0.241735 | | 1 3 | 2 2 | 27 | | 0.126272 | | 1 3 | 3 2 | 28 | | 0.229286 | | 1 3 | 6 2 | 31 | | 0.210762 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.839609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.085453 Printed all double excitations greater than 0.180825 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= 0.669090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224726 6.115111 2 0.611475 16.639094 3 0.670527 18.245979 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= 0.670527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224726 6.115096 2 0.611478 16.639156 3 0.670496 18.245125 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.584530065955505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4950 % Double Excitation Contribution (+/-): 0.1550 % / 1.3500 % ||T1||/||T2|| : 8.0899 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 | | 0.975772 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076219 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027383 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0252 % Double Excitation Contribution (+/-): 0.3866 % / 1.5882 % ||T1||/||T2|| : 7.0454 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 | | 0.969795 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029395 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.047278 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.081049 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3305 % Double Excitation Contribution (+/-): 1.6988 % / 79.9707 % ||T1||/||T2|| : 0.4738 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 | | 0.241340 | | 1 3 | 2 2 | 27 | | 0.125405 | | 1 3 | 3 2 | 28 | | 0.230906 | | 1 3 | 6 2 | 31 | | 0.211387 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.838813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.085628 Printed all double excitations greater than 0.180742 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= 0.611478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224793 6.116942 2 0.611510 16.640045 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.643515655598321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5002 % Double Excitation Contribution (+/-): 0.1545 % / 1.3453 % ||T1||/||T2|| : 8.1039 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 | | 0.975813 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076010 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027347 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0352 % Double Excitation Contribution (+/-): 0.3833 % / 1.5815 % ||T1||/||T2|| : 7.0638 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 | | 0.969850 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029363 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.046975 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.080737 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028034 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225200 6.128004 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225200 6.128002 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.029826132960977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5345 % Double Excitation Contribution (+/-): 0.1527 % / 1.3128 % ||T1||/||T2|| : 8.1998 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 | | 0.976059 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.074360 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027046 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024211 ******************************************************************************* -------------------------- 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= 0.849588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6636881954 18.0598744812 2 0.8431082502 22.9421425258 3 0.8465379179 23.0354685328 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.591337889553643 @@ 4 2 -459.411917834809230 @@ 4 3 -459.408488167053235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4375 % Double Excitation Contribution : 99.5625 % ||T1||/||T2|| : 0.0663 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 | | -0.034682 | | 2 3 | 2 2 | 16 | | -0.031240 | | 3 2 | 1 2 | 9 | | -0.034682 | | 3 2 | 2 2 | 10 | | -0.031240 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.013229 Printed all double excitations greater than 0.199562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6857 % Double Excitation Contribution : 3.3143 % ||T1||/||T2|| : 5.4011 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 | | -0.695079 | | 3 2 | 1 2 | 9 | | 0.695079 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7361 % Double Excitation Contribution : 3.2639 % ||T1||/||T2|| : 5.4441 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 | | 0.694827 | | 3 2 | 1 2 | 9 | | 0.694827 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037332 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037332 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036132 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= 0.846538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.663833 18.063820 2 0.843111 22.942214 3 0.846541 23.035564 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 -459.408484667883442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4382 % Double Excitation Contribution : 99.5618 % ||T1||/||T2|| : 0.0663 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 | | -0.034729 | | 2 3 | 2 2 | 16 | | -0.031238 | | 3 2 | 1 2 | 9 | | -0.034729 | | 3 2 | 2 2 | 10 | | -0.031238 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.013239 Printed all double excitations greater than 0.199561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6857 % Double Excitation Contribution : 3.3143 % ||T1||/||T2|| : 5.4011 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 | | -0.695079 | | 3 2 | 1 2 | 9 | | 0.695079 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7358 % Double Excitation Contribution : 3.2642 % ||T1||/||T2|| : 5.4438 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 | | 0.694825 | | 3 2 | 1 2 | 9 | | 0.694825 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037332 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037332 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036134 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= 0.843111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.663995 18.068224 2 0.843114 22.942294 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.411912283617596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4386 % Double Excitation Contribution : 99.5614 % ||T1||/||T2|| : 0.0664 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 | | -0.034744 | | 2 3 | 2 2 | 16 | | -0.031256 | | 3 2 | 1 2 | 9 | | -0.034744 | | 3 2 | 2 2 | 10 | | -0.031256 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.013245 Printed all double excitations greater than 0.199561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6857 % Double Excitation Contribution : 3.3143 % ||T1||/||T2|| : 5.4011 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 | | -0.695079 | | 3 2 | 1 2 | 9 | | 0.695079 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036410 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.663995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671711 18.278177 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.671711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671406 18.269878 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.671406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671418 18.270208 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.583608284542379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4844 % Double Excitation Contribution : 99.5156 % ||T1||/||T2|| : 0.0698 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 | | -0.037214 | | 2 3 | 2 2 | 16 | | -0.032060 | | 3 2 | 1 2 | 9 | | -0.037214 | | 3 2 | 2 2 | 10 | | -0.032060 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.945290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.013919 Printed all double excitations greater than 0.199515 ******************************************************************************* -------------------------- 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= 0.848478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6076079106 16.5338523035 2 0.8076257801 21.9766154002 3 0.8458307214 23.0162247356 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.647418174404891 @@ 4 2 -459.447400304870769 @@ 4 3 -459.409195363611673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9779 % Double Excitation Contribution (+/-): 0.2904 % / 98.7317 % ||T1||/||T2|| : 0.0994 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 | | -0.050799 | | 2 3 | 2 2 | 16 | | -0.047859 | | 3 2 | 1 2 | 9 | | 0.050799 | | 3 2 | 2 2 | 10 | | 0.047859 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.944395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.019778 Printed all double excitations greater than 0.199020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.1034 % / 0.6378 % ||T1||/||T2|| : 11.5723 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 | | 0.703126 | | 3 2 | 1 2 | 9 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018646 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9562 % Double Excitation Contribution (+/-): 0.2060 % / 0.8378 % ||T1||/||T2|| : 9.7365 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 | | 0.702893 | | 3 2 | 1 2 | 9 | | -0.702893 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.027391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020434 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= 0.845831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607738 16.537383 2 0.807628 21.976665 3 0.845833 23.016279 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.409193376764335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9789 % Double Excitation Contribution (+/-): 0.2904 % / 98.7307 % ||T1||/||T2|| : 0.0994 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 | | -0.050851 | | 2 3 | 2 2 | 16 | | -0.047857 | | 3 2 | 1 2 | 9 | | 0.050851 | | 3 2 | 2 2 | 10 | | 0.047857 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.944390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.019788 Printed all double excitations greater than 0.199019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.1034 % / 0.6378 % ||T1||/||T2|| : 11.5723 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 | | 0.703126 | | 3 2 | 1 2 | 9 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018646 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9561 % Double Excitation Contribution (+/-): 0.2060 % / 0.8379 % ||T1||/||T2|| : 9.7363 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 | | 0.702893 | | 3 2 | 1 2 | 9 | | -0.702893 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.027392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020434 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= 0.807628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609577 16.587431 2 0.807666 21.977699 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 -459.447360478436906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0000 % Double Excitation Contribution (+/-): 0.2925 % / 98.7076 % ||T1||/||T2|| : 0.1005 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 | | -0.051608 | | 2 3 | 2 2 | 16 | | -0.048146 | | 3 2 | 1 2 | 9 | | 0.051608 | | 3 2 | 2 2 | 10 | | 0.048146 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.943817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.020000 Printed all double excitations greater than 0.198998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2595 % Double Excitation Contribution (+/-): 0.1033 % / 0.6372 % ||T1||/||T2|| : 11.5774 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 | | 0.703128 | | 3 2 | 1 2 | 9 | | 0.703128 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018639 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017211 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618029 16.817430 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.617702 16.808535 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.617715 16.808877 Converged root to diff. -0.000013 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.637311193650760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1025 % Double Excitation Contribution (+/-): 0.3005 % / 98.5970 % ||T1||/||T2|| : 0.1056 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 | | -0.055311 | | 2 3 | 2 2 | 16 | | -0.049335 | | 3 2 | 1 2 | 9 | | 0.055311 | | 3 2 | 2 2 | 10 | | 0.049335 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.941427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.021000 Printed all double excitations greater than 0.198894 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0781594409 Total MP2 energy: -460.2359823619 Total CC2 energy: -460.2365590021 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4440657 | 12.08364 | 97461.157 | 97.66 | | ^1A1 | 2 | 0.7918179 | 21.54646 | 173783.940 | 91.39 | | ^1A1 | 3 | 0.8048965 | 21.90235 | 176654.353 | 97.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3045269 | 8.28660 | 66835.920 | 99.58 | | ^3A1 | 2 | 0.6961893 | 18.94428 | 152795.897 | 99.51 | | ^3A1 | 3 | 0.7170969 | 19.51320 | 157384.566 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2550936 | 6.94145 | 55986.572 | 96.96 | | ^1B1 | 2 | 0.6399976 | 17.41522 | 140463.229 | 96.34 | | ^1B1 | 3 | 0.8217050 | 22.35973 | 180343.400 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2305536 | 6.27368 | 50600.667 | 99.22 | | ^3B1 | 2 | 0.6189446 | 16.84234 | 135842.645 | 98.90 | | ^3B1 | 3 | 0.7899837 | 21.49655 | 173381.372 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2550936 | 6.94145 | 55986.572 | 96.96 | | ^1B2 | 2 | 0.6399976 | 17.41522 | 140463.229 | 96.34 | | ^1B2 | 3 | 0.8217050 | 22.35973 | 180343.400 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2305536 | 6.27368 | 50600.667 | 99.22 | | ^3B2 | 2 | 0.6189446 | 16.84234 | 135842.645 | 98.90 | | ^3B2 | 3 | 0.7899837 | 21.49655 | 173381.372 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8534161 | 23.22263 | 187303.183 | 98.51 | | ^1A2 | 2 | 0.8544480 | 23.25071 | 187529.656 | 98.47 | | ^1A2 | 3 | 0.9366924 | 25.48870 | 205580.212 | 98.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8150771 | 22.17938 | 178888.751 | 99.62 | | ^3A2 | 2 | 0.8564387 | 23.30488 | 187966.565 | 99.55 | | ^3A2 | 3 | 0.8987006 | 24.45489 | 197241.988 | 99.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7924932939 2 ^1A1 -459.4447411048 3 ^1A1 -459.4316625396 1 ^3A1 -459.9320321412 2 ^3A1 -459.5403696641 3 ^3A1 -459.5194621486 1 ^1B1 -459.9814654070 2 ^1B1 -459.5965614334 3 ^1B1 -459.4148540026 1 ^3B1 -460.0060053989 2 ^3B1 -459.6176143646 3 ^3B1 -459.4465753355 1 ^1B2 -459.9814654070 2 ^1B2 -459.5965614334 3 ^1B2 -459.4148540026 1 ^3B2 -460.0060053989 2 ^3B2 -459.6176143646 3 ^3B2 -459.4465753355 1 ^1A2 -459.3831428969 2 ^1A2 -459.3821110136 3 ^1A2 -459.2998666251 1 ^3A2 -459.4214818708 2 ^3A2 -459.3801203086 3 ^3A2 -459.3378583692 Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2365590021 Total CCSD energy: -460.2521598183 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4411543 | 12.00442 | 96822.179 | 96.05 | | ^1A1 | 2 | 0.7027768 | 19.12353 | 154241.682 | 65.85 | | ^1A1 | 3 | 0.7965725 | 21.67584 | 174827.464 | 94.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3043055 | 8.28057 | 66787.335 | 99.40 | | ^3A1 | 2 | 0.6858272 | 18.66231 | 150521.678 | 97.75 | | ^3A1 | 3 | 0.6993767 | 19.03101 | 153495.444 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2488265 | 6.77091 | 54611.094 | 94.22 | | ^1B1 | 2 | 0.6324479 | 17.20978 | 138806.264 | 93.86 | | ^1B1 | 3 | 0.7795680 | 21.21312 | 171095.387 | 15.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2272578 | 6.18400 | 49877.314 | 98.73 | | ^3B1 | 2 | 0.6137440 | 16.70082 | 134701.245 | 98.41 | | ^3B1 | 3 | 0.7282186 | 19.81584 | 159825.506 | 27.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2488265 | 6.77091 | 54611.094 | 94.22 | | ^1B2 | 2 | 0.6324479 | 17.20978 | 138806.264 | 93.86 | | ^1B2 | 3 | 0.7795680 | 21.21312 | 171095.387 | 15.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2272578 | 6.18400 | 49877.314 | 98.73 | | ^3B2 | 2 | 0.6137440 | 16.70082 | 134701.245 | 98.41 | | ^3B2 | 3 | 0.7282186 | 19.81584 | 159825.506 | 27.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7608239 | 20.70307 | 166981.549 | 2.03 | | ^1A2 | 2 | 0.8455060 | 23.00739 | 185567.117 | 96.90 | | ^1A2 | 3 | 0.8495879 | 23.11846 | 186462.982 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7060920 | 19.21374 | 154969.277 | 3.56 | | ^3A2 | 2 | 0.8101183 | 22.04444 | 177800.411 | 99.32 | | ^3A2 | 3 | 0.8484784 | 23.08827 | 186219.482 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8110055071 2 ^1A1 -459.5493829987 3 ^1A1 -459.4555872721 1 ^3A1 -459.9478543261 2 ^3A1 -459.5663325839 3 ^3A1 -459.5527831070 1 ^1B1 -460.0033333612 2 ^1B1 -459.6197119376 3 ^1B1 -459.4725918678 1 ^3B1 -460.0249020530 2 ^3B1 -459.6384157808 3 ^3B1 -459.5239412254 1 ^1B2 -460.0033333612 2 ^1B2 -459.6197119376 3 ^1B2 -459.4725918678 1 ^3B2 -460.0249020530 2 ^3B2 -459.6384157808 3 ^3B2 -459.5239412254 1 ^1A2 -459.4913358946 2 ^1A2 -459.4066538132 3 ^1A2 -459.4025719500 1 ^3A2 -459.5460678323 2 ^3A2 -459.4420415324 3 ^3A2 -459.4036814219 Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2521598183 Total CC3 energy: -460.2550260850 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4386480 | 11.93622 | 96272.116 | 95.56 | | ^1A1 | 2 | 0.6662745 | 18.13025 | 146230.358 | 43.56 | | ^1A1 | 3 | 0.6714193 | 18.27025 | 147359.511 | 0.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3042434 | 8.27889 | 66773.716 | 99.35 | | ^3A1 | 2 | 0.6825763 | 18.57385 | 149808.191 | 97.16 | | ^3A1 | 3 | 0.6980425 | 18.99470 | 153202.616 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2458242 | 6.68922 | 53952.181 | 93.25 | | ^1B1 | 2 | 0.6295604 | 17.13121 | 138172.532 | 92.69 | | ^1B1 | 3 | 0.7223060 | 19.65495 | 158527.850 | 7.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2252000 | 6.12800 | 49425.676 | 98.53 | | ^3B1 | 2 | 0.6115104 | 16.64005 | 134211.025 | 98.04 | | ^3B1 | 3 | 0.6704960 | 18.24512 | 147156.865 | 18.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2458242 | 6.68922 | 53952.181 | 93.25 | | ^1B2 | 2 | 0.6295604 | 17.13121 | 138172.532 | 92.69 | | ^1B2 | 3 | 0.7223060 | 19.65495 | 158527.850 | 7.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2252000 | 6.12800 | 49425.676 | 98.53 | | ^3B2 | 2 | 0.6115104 | 16.64005 | 134211.025 | 98.04 | | ^3B2 | 3 | 0.6704960 | 18.24512 | 147156.865 | 18.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6714178 | 18.27021 | 147359.173 | 0.48 | | ^1A2 | 2 | 0.8431138 | 22.94229 | 185042.089 | 96.69 | | ^1A2 | 3 | 0.8465414 | 23.03556 | 185794.364 | 96.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6177149 | 16.80888 | 135572.747 | 1.10 | | ^3A2 | 2 | 0.8076656 | 21.97770 | 177262.110 | 99.26 | | ^3A2 | 3 | 0.8458327 | 23.01628 | 185638.820 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8163780430 2 ^1A1 -459.5887515428 3 ^1A1 -459.5836067443 1 ^3A1 -459.9507826465 2 ^3A1 -459.5724497366 3 ^3A1 -459.5569835963 1 ^1B1 -460.0092018590 2 ^1B1 -459.6254657012 3 ^1B1 -459.5327200484 1 ^3B1 -460.0298261330 2 ^3B1 -459.6435156556 3 ^3B1 -459.5845300660 1 ^1B2 -460.0092018590 2 ^1B2 -459.6254657012 3 ^1B2 -459.5327200484 1 ^3B2 -460.0298261330 2 ^3B2 -459.6435156556 3 ^3B2 -459.5845300660 1 ^1A2 -459.5836082845 2 ^1A2 -459.4119122836 3 ^1A2 -459.4084846679 1 ^3A2 -459.6373111937 2 ^3A2 -459.4473604784 3 ^3A2 -459.4091933768 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 455.448 144.526 Date and time (Linux) : Thu Jan 16 08:21:52 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 minutes 36 seconds Total wall time used in DALTON: 2 minutes 25 seconds Date and time (Linux) : Thu Jan 16 08:21:52 2020 Host name : nazare094.cluster