************************************************************************ *************** 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 08:12:56 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.09804650 Isotope 1 1 : 0.00000000 0.00000000 -3.40195350 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.360345 0.000000 1.000000 0.000000 IC 3.360345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 150395.00 MHz ( 5.016637 cm-1) @ Nuclear repulsion energy : 4.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.73516293 -4.41034397 -14.71132396 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884251 -10.683411 -8.072280 -2.396790 -0.650071 -0.347397 -0.222224 -0.197849 -0.021874 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:12:56 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.944578427 9.61D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003951 @ MULPOP H 0.03; Cl -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.995297612 2.04D-01 -5.07D-02 5 2 2 0 Virial theorem: -V/T = 2.000234 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.998683552 5.99D-02 -3.39D-03 5 2 2 0 Virial theorem: -V/T = 2.001203 @ MULPOP H 0.21; Cl -0.21; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.999023961 1.08D-02 -3.40D-04 5 2 2 0 Virial theorem: -V/T = 2.000944 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 5 -459.999045127 2.74D-03 -2.12D-05 5 2 2 0 Virial theorem: -V/T = 2.000957 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 6 -459.999046320 5.56D-04 -1.19D-06 5 2 2 0 Virial theorem: -V/T = 2.000966 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 7 -459.999046356 4.68D-05 -3.63D-08 5 2 2 0 Virial theorem: -V/T = 2.000967 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 8 -459.999046356 8.44D-06 -2.40D-10 5 2 2 0 Virial theorem: -V/T = 2.000966 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 9 -459.999046356 7.82D-07 -7.62D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.999046356190 7.82D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86266604 -10.57790871 -8.04616688 -1.05683797 -0.50964339 -0.00299670 0.56142373 0.72523839 0.82821289 0.98942688 0.99310919 1.86416374 3.13244017 2 B1 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945 3 B2 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945 4 A2 0.98942688 E(LUMO) : -0.00299670 au (symmetry 1) - E(HOMO) : -0.46199601 au (symmetry 3) ------------------------------------------ gap : 0.45899931 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.999046356190 @ Nuclear repulsion: 4.857142857143 @ Electronic energy: -464.856189213333 @ Final gradient norm: 0.000000782157 Date and time (Linux) : Thu Jan 16 08:12:56 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0002 -0.0001 0.1072 0.5407 0.5837 2.0603 2 H :s -0.0000 -0.0004 0.0003 -0.0307 -0.0374 0.5035 -2.4327 3 H :pz 0.0000 -0.0001 -0.0001 0.0105 0.0308 -0.0136 0.0555 4 Cl :s 1.0000 0.0001 0.0000 -0.0011 -0.0011 0.0046 -0.0012 5 Cl :s 0.0001 -1.0012 0.0039 -0.0083 -0.0123 0.0233 -0.0101 6 Cl :s 0.0008 -0.0081 -0.0019 0.9619 -0.1797 -0.1480 0.0203 7 Cl :s 0.0002 -0.0019 0.0005 0.0200 -0.0169 -0.2336 0.2387 8 Cl :pz -0.0000 0.0043 1.0001 0.0016 0.0057 -0.0076 0.0247 9 Cl :pz 0.0000 0.0008 0.0002 -0.0080 -0.7121 0.5848 0.3426 10 Cl :pz -0.0000 -0.0008 -0.0012 -0.0046 -0.0003 0.2773 -0.4998 11 Cl :dxx -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491 12 Cl :dyy -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491 13 Cl :dzz -0.0003 0.0027 0.0002 0.0036 0.0311 0.0287 0.1328 Orbital 8 9 10 11 12 13 1 H :s -0.2501 0.0422 -0.0000 -0.8417 0.0667 -0.0031 2 H :s 0.3814 -0.5837 -0.0000 0.5096 0.5120 -0.2118 3 H :pz -0.0915 -0.1560 -0.0000 0.2964 1.0752 -0.0037 4 Cl :s 0.1446 -0.1084 -0.0000 -0.0385 0.0632 0.0069 5 Cl :s 0.9327 -0.6953 -0.0000 -0.2598 0.3955 0.6626 6 Cl :s 2.2563 -1.5942 -0.0000 -0.6697 0.7317 3.7386 7 Cl :s -3.2955 2.5320 0.0000 0.8516 -1.5163 0.1460 8 Cl :pz 0.1023 0.1493 0.0000 0.0993 -0.0499 0.0143 9 Cl :pz 0.9664 1.3215 -0.0000 0.9360 -0.1896 0.0929 10 Cl :pz -1.0645 -1.7485 -0.0000 -1.0657 0.7220 -0.1978 11 Cl :dxx 0.2100 -0.0050 -0.5000 -0.2366 0.2509 -1.0423 12 Cl :dyy 0.2100 -0.0050 0.5000 -0.2366 0.2509 -1.0423 13 Cl :dzz 0.1390 -0.4136 -0.0000 0.3793 -0.2248 -1.0126 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0001 -0.0096 0.0797 -0.2003 0.9851 2 Cl :px -0.9999 0.0004 -0.1898 -0.0149 0.0315 3 Cl :px 0.0032 -0.9752 -1.7975 -0.1213 0.2319 4 Cl :px -0.0012 -0.0276 2.0420 0.1631 -0.3458 5 Cl :dxz 0.0002 0.0066 -0.0396 0.9678 0.2541 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0001 -0.0096 0.0797 -0.2003 0.9851 2 Cl :py -0.9999 0.0004 -0.1898 -0.0149 0.0315 3 Cl :py 0.0032 -0.9752 -1.7975 -0.1213 0.2319 4 Cl :py -0.0012 -0.0276 2.0420 0.1631 -0.3458 5 Cl :dyz 0.0002 0.0066 -0.0396 0.9678 0.2541 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:12:56 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8627 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5779 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0462 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0427 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0427 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.1550957297461082 Iter. 1: Coupled cluster CC2 energy : -460.1550674178004670 Iter. 2: Coupled cluster CC2 energy : -460.1562219013902109 Iter. 3: Coupled cluster CC2 energy : -460.1564331829162029 Iter. 4: Coupled cluster CC2 energy : -460.1564218148013197 Iter. 5: Coupled cluster CC2 energy : -460.1564219198762657 Iter. 6: Coupled cluster CC2 energy : -460.1564218332136420 Iter. 7: Coupled cluster CC2 energy : -460.1564218485295896 Iter. 8: Coupled cluster CC2 energy : -460.1564218446173413 CC2 energy converged to within 0.10D-07 is -460.156421844617 Final 2-norm of the CC vector function: 8.40166194D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9990463562 Total MP2 energy: -460.1550957297 Total CC2 energy: -460.1564218446 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.431 Start vector guessed from diagonal ... selected element no.303 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3329678764 9.0605168134 2 0.6517576561 17.7352279908 3 0.7889723108 21.4690286813 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.823453968250362 @@ 1 2 -459.504664188556717 @@ 1 3 -459.367449533777972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5256 % Double Excitation Contribution : 2.4744 % ||T1||/||T2|| : 6.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.038806 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.077540 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.049386 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.033713 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.033713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8575 % Double Excitation Contribution : 12.1425 % ||T1||/||T2|| : 2.6899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.916134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.200920 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.130916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.187465 Printed all double excitations greater than 0.069692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7717 % Double Excitation Contribution : 7.2283 % ||T1||/||T2|| : 3.5825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | -0.947196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.085753 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.209264 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056588 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.059446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192636 Printed all double excitations greater than 0.053771 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1269106341 3.4534140244 2 0.6050304619 16.4637163570 3 0.7203377416 19.6013870483 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.029511210531780 @@ 1 2 -459.551391382735744 @@ 1 3 -459.436084102990719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6717 % Double Excitation Contribution (+/-): 0.0806 % / 0.2478 % ||T1||/||T2|| : 17.4236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.983886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.014720 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.012841 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016679 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.014585 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.014585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4941 % Double Excitation Contribution (+/-): 0.1036 % / 1.4023 % ||T1||/||T2|| : 8.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.942443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054469 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.030051 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.030051 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.030051 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.030051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4004 % Double Excitation Contribution (+/-): 0.1286 % / 0.4709 % ||T1||/||T2|| : 12.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.979636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.015531 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018295 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.037636 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.016023 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.016023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015486 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1366675965 3.7189144783 2 0.6843833158 18.6230173537 3 0.8240069742 22.4223703665 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.019754248086599 @@ 2 2 -459.472038528796418 @@ 2 3 -459.332414870422269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8595 % Double Excitation Contribution : 5.1405 % ||T1||/||T2|| : 4.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.968900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.172724 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.049683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7169 % Double Excitation Contribution : 8.2831 % ||T1||/||T2|| : 3.3276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.950773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.062142 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.062051 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.226949 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.075335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1819 % Double Excitation Contribution : 2.8181 % ||T1||/||T2|| : 5.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.979492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.069873 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.053307 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035743 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.033659 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.035126 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.035126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033574 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.606 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177528433 3.2042178614 2 0.6805567214 18.5188904234 3 0.7837008709 21.3255855037 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.038669001295659 @@ 2 2 -459.475865123189806 @@ 2 3 -459.372720973720675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8479 % Double Excitation Contribution (+/-): 0.1593 % / 0.9927 % ||T1||/||T2|| : 9.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.987151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.071807 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024092 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1983 % Double Excitation Contribution (+/-): 0.8613 % / 1.9404 % ||T1||/||T2|| : 5.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.966925 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.081671 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.111887 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.035246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0530 % Double Excitation Contribution (+/-): 0.2241 % / 0.7229 % ||T1||/||T2|| : 10.2272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.968907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.046553 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.029267 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.030806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019463 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.178 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1366675965 3.7189144783 2 0.6843833158 18.6230173537 3 0.8240069742 22.4223703665 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.019754248086599 @@ 3 2 -459.472038528796418 @@ 3 3 -459.332414870422269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8595 % Double Excitation Contribution : 5.1405 % ||T1||/||T2|| : 4.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.968900 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.172724 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.049683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7169 % Double Excitation Contribution : 8.2831 % ||T1||/||T2|| : 3.3276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.950773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.226949 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.075335 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.062142 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.062051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1819 % Double Excitation Contribution : 2.8181 % ||T1||/||T2|| : 5.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.979492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.053307 | | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035743 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.035126 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.069873 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.033659 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.035126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033574 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.628 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177528433 3.2042178614 2 0.6805567214 18.5188904234 3 0.7837008709 21.3255855037 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.038669001295659 @@ 3 2 -459.475865123189806 @@ 3 3 -459.372720973720675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8479 % Double Excitation Contribution (+/-): 0.1593 % / 0.9927 % ||T1||/||T2|| : 9.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.987151 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.071807 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024092 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1983 % Double Excitation Contribution (+/-): 0.8613 % / 1.9404 % ||T1||/||T2|| : 5.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.966925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.081671 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.111887 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.035246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0530 % Double Excitation Contribution (+/-): 0.2241 % / 0.7229 % ||T1||/||T2|| : 10.2272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.968907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.029267 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.030806 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.046553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019463 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8486497774 23.0929351521 2 0.8492246149 23.1085772753 3 0.9169484535 24.9514366684 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.307772067234680 @@ 4 2 -459.307197229764824 @@ 4 3 -459.239473391136187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4245 % Double Excitation Contribution : 1.5755 % ||T1||/||T2|| : 7.9039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701487 | | 3 2 | 1 1 | 3 | | 0.701487 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031706 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031706 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031706 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution : 2.4962 % ||T1||/||T2|| : 6.2498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.698218 | | 3 2 | 1 1 | 3 | | 0.698218 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.098110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2889 % Double Excitation Contribution : 96.7111 % ||T1||/||T2|| : 0.1844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.068772 | | 2 3 | 2 1 | 7 | | -0.108085 | | 3 2 | 1 1 | 3 | | 0.068772 | | 3 2 | 2 1 | 4 | | -0.108085 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.983157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.036271 Printed all double excitations greater than 0.196684 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8105838780 22.0571093391 2 0.8513635174 23.1667797750 3 0.9169104759 24.9504032455 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.345837966600016 @@ 4 2 -459.305058327192285 @@ 4 3 -459.239511368729211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5950 % Double Excitation Contribution (+/-): 0.1000 % / 0.3050 % ||T1||/||T2|| : 15.6820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704336 | | 3 2 | 1 1 | 3 | | 0.704336 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014759 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014759 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.013795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2819 % Double Excitation Contribution (+/-): 0.0930 % / 0.6251 % ||T1||/||T2|| : 11.7579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.704558 | | 3 2 | 1 1 | 3 | | 0.704558 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.050974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6593 % Double Excitation Contribution (+/-): 0.0127 % / 87.3280 % ||T1||/||T2|| : 0.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.134574 | | 2 3 | 2 1 | 7 | | 0.212310 | | 3 2 | 1 1 | 3 | | 0.134574 | | 3 2 | 2 1 | 4 | | -0.212310 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.071160 Printed all double excitations greater than 0.186912 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1564218446173413 Iter. 1: Coupled cluster CCSD energy : -460.1704464281878018 Iter. 2: Coupled cluster CCSD energy : -460.1765138530704462 Iter. 3: Coupled cluster CCSD energy : -460.1770696652833408 Iter. 4: Coupled cluster CCSD energy : -460.1770514355318937 Iter. 5: Coupled cluster CCSD energy : -460.1770298181538692 Iter. 6: Coupled cluster CCSD energy : -460.1770381271231258 Iter. 7: Coupled cluster CCSD energy : -460.1770368813177470 Iter. 8: Coupled cluster CCSD energy : -460.1770369577276369 Iter. 9: Coupled cluster CCSD energy : -460.1770369930052880 Iter. 10: Coupled cluster CCSD energy : -460.1770370158403125 Iter. 11: Coupled cluster CCSD energy : -460.1770370191876509 CCSD energy converged to within 0.10D-07 is -460.177037019188 Final 2-norm of the CC vector function: 3.22248588D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1564218446 Total CCSD energy: -460.1770370192 +--------------------------------------------+ ! 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: 551 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 0.3316118890 9.0236185211 2 0.5300307441 14.4228702199 3 0.6086101505 16.5611246390 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.845425130152478 @@ 1 2 -459.647006275121896 @@ 1 3 -459.568426868698964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9742 % Double Excitation Contribution : 7.0258 % ||T1||/||T2|| : 3.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.951661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.201539 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.058293 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.062482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192846 Printed all double excitations greater than 0.053012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.8102 % Double Excitation Contribution : 57.1898 % ||T1||/||T2|| : 0.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.579558 | | 1 1 | 1 2 | 9 | | 0.214200 | | 1 1 | 6 2 | 14 | | 0.151745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.577066 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.151633 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.241427 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.241427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.130859 Printed all double excitations greater than 0.151248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3527 % Double Excitation Contribution : 71.6473 % ||T1||/||T2|| : 0.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.447680 | | 1 1 | 1 2 | 9 | | -0.152762 | | 1 1 | 2 2 | 10 | | 0.167190 | | 1 1 | 6 2 | 14 | | -0.107409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.263568 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.513120 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.357791 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.357791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.106495 Printed all double excitations greater than 0.169289 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.1322872417 3.5997189606 2 0.5685761417 15.4717438442 3 0.7200171173 19.5926624161 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.044749777466336 @@ 1 2 -459.608460877494451 @@ 1 3 -459.457019901907074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5626 % Double Excitation Contribution (+/-): 0.0825 % / 0.3549 % ||T1||/||T2|| : 15.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.983301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016486 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.015902 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014519 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015570 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018153 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199562 Printed all double excitations greater than 0.013227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1391 % Double Excitation Contribution (+/-): 0.1008 % / 4.7601 % ||T1||/||T2|| : 4.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.938983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.127682 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054518 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051787 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051787 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054518 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051787 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.1154 % / 1.3597 % ||T1||/||T2|| : 8.1727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.973740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.086672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024290 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.1247232929 3.3938934420 2 0.5394785566 14.6799582764 3 0.6907436311 18.7960903366 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.052313726327100 @@ 2 2 -459.637558462598179 @@ 2 3 -459.486293388081378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5909 % Double Excitation Contribution : 13.4091 % ||T1||/||T2|| : 2.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.924930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.320360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.186109 Printed all double excitations greater than 0.073237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4905 % Double Excitation Contribution : 87.5095 % ||T1||/||T2|| : 0.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.309963 | | 1 2 | 2 1 | 8 | | -0.108524 | | 1 2 | 6 1 | 12 | | 0.120141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.896285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.070684 Printed all double excitations greater than 0.187093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4737 % Double Excitation Contribution : 14.5263 % ||T1||/||T2|| : 2.4257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.917701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.201183 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128367 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.222591 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.092752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.184904 Printed all double excitations greater than 0.076227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.1117437839 3.0407030370 2 0.4870818657 13.2541717902 3 0.6869594928 18.6931186943 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.065293235278830 @@ 2 2 -459.689955153451876 @@ 2 3 -459.490077526423420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0577 % Double Excitation Contribution (+/-): 0.0984 % / 2.8439 % ||T1||/||T2|| : 5.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.145271 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2385 % Double Excitation Contribution (+/-): 1.3698 % / 70.3917 % ||T1||/||T2|| : 0.6273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.449814 | | 1 2 | 2 1 | 8 | | -0.142932 | | 1 2 | 6 1 | 12 | | 0.225959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.805235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.106280 Printed all double excitations greater than 0.169424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3692 % Double Excitation Contribution (+/-): 0.2596 % / 3.3712 % ||T1||/||T2|| : 5.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.956274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.085864 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.124433 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.041319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038109 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.1247232929 3.3938934420 2 0.5394785566 14.6799582764 3 0.6907436311 18.7960903366 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.052313726327100 @@ 3 2 -459.637558462598179 @@ 3 3 -459.486293388081378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5909 % Double Excitation Contribution : 13.4091 % ||T1||/||T2|| : 2.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.924930 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.320360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.186109 Printed all double excitations greater than 0.073237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4905 % Double Excitation Contribution : 87.5095 % ||T1||/||T2|| : 0.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.309963 | | 1 3 | 2 1 | 9 | | -0.108524 | | 1 3 | 6 1 | 13 | | 0.120141 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.896285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.070684 Printed all double excitations greater than 0.187093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4737 % Double Excitation Contribution : 14.5263 % ||T1||/||T2|| : 2.4257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.917701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.222591 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.092752 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.201183 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.184904 Printed all double excitations greater than 0.076227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.1117437839 3.0407030370 2 0.4870818657 13.2541717902 3 0.6869594928 18.6931186943 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.065293235278830 @@ 3 2 -459.689955153451876 @@ 3 3 -459.490077526423420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0577 % Double Excitation Contribution (+/-): 0.0984 % / 2.8439 % ||T1||/||T2|| : 5.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977700 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.145271 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2385 % Double Excitation Contribution (+/-): 1.3698 % / 70.3917 % ||T1||/||T2|| : 0.6273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.449814 | | 1 3 | 2 1 | 9 | | -0.142932 | | 1 3 | 6 1 | 13 | | 0.225959 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.805235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.106280 Printed all double excitations greater than 0.169424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3692 % Double Excitation Contribution (+/-): 0.2596 % / 3.3712 % ||T1||/||T2|| : 5.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.956274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.124433 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.041319 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.085864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038109 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.5812522199 15.8166774787 2 0.8402513612 22.8644026214 3 0.8433631740 22.9490793574 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.595784799284161 @@ 4 2 -459.336785658030522 @@ 4 3 -459.333673845145370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2250 % Double Excitation Contribution : 99.7750 % ||T1||/||T2|| : 0.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.026432 | | 2 3 | 2 1 | 7 | | -0.020573 | | 3 2 | 1 1 | 3 | | -0.026432 | | 3 2 | 2 1 | 4 | | -0.020573 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.960092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.009487 Printed all double excitations greater than 0.199775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5151 % Double Excitation Contribution : 3.4849 % ||T1||/||T2|| : 5.2626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694655 | | 3 2 | 1 1 | 3 | | 0.694655 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040124 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040124 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040124 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040124 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.040193 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.040193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694589 | | 3 2 | 1 1 | 3 | | 0.694589 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.040667 | | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038396 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.040667 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038396 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.042230 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.042230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037413 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.5253794805 14.2963028997 2 0.8048783439 21.9018538582 3 0.8428721869 22.9357189187 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.651657538693826 @@ 4 2 -459.372158675285732 @@ 4 3 -459.334164832247779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6920 % Double Excitation Contribution (+/-): 0.2130 % / 99.0950 % ||T1||/||T2|| : 0.0835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.046673 | | 2 3 | 2 1 | 7 | | 0.035790 | | 3 2 | 1 1 | 3 | | -0.046673 | | 3 2 | 2 1 | 4 | | -0.035790 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.956389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.016637 Printed all double excitations greater than 0.199307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1783 % Double Excitation Contribution (+/-): 0.0983 % / 0.7234 % ||T1||/||T2|| : 10.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703021 | | 3 2 | 1 1 | 3 | | 0.703021 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022969 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019305 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019305 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022969 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.019828 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9251 % Double Excitation Contribution (+/-): 0.1187 % / 0.9562 % ||T1||/||T2|| : 9.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.703280 | | 3 2 | 1 1 | 3 | | 0.703280 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022760 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.022760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020735 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1770370191876509 Iter. 1: Coupled cluster CC3 energy : -460.1803472971076872 Iter. 2: Coupled cluster CC3 energy : -460.1807843992934295 Iter. 3: Coupled cluster CC3 energy : -460.1810992024073812 Iter. 4: Coupled cluster CC3 energy : -460.1811280400865485 Iter. 5: Coupled cluster CC3 energy : -460.1811282027614993 Iter. 6: Coupled cluster CC3 energy : -460.1811269435883105 Iter. 7: Coupled cluster CC3 energy : -460.1811266147901733 Iter. 8: Coupled cluster CC3 energy : -460.1811265426446766 Iter. 9: Coupled cluster CC3 energy : -460.1811265451018471 CC3 energy converged to within 0.10D-07 is -460.181126545102 Final 2-norm of the CC vector function: 5.16776895D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1770370192 Total CC3 energy: -460.1811265451 +--------------------------------------------+ ! 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: 551 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= 0.608610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3253842619 8.8541561663 2 0.4861490215 13.2287878079 3 0.5645190165 15.3613438527 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.855742283205700 @@ 1 2 -459.694977523581144 @@ 1 3 -459.616607528568295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5870 % Double Excitation Contribution : 8.4130 % ||T1||/||T2|| : 3.2994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.945045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.229825 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.065205 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191402 Printed all double excitations greater than 0.058010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6800 % Double Excitation Contribution : 72.3200 % ||T1||/||T2|| : 0.6187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.432918 | | 1 1 | 1 2 | 9 | | 0.236690 | | 1 1 | 6 2 | 14 | | 0.126074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.549108 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.394535 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.394535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.105224 Printed all double excitations greater than 0.170082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9814 % Double Excitation Contribution : 88.0186 % ||T1||/||T2|| : 0.3689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | -0.275526 | | 1 1 | 2 2 | 10 | | 0.137350 | | 1 1 | 6 2 | 14 | | -0.136397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.592401 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.453767 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.453767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.069228 Printed all double excitations greater than 0.187636 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= 0.564519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325575 8.859358 2 0.487277 13.259491 3 0.565529 15.388835 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= 0.565529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325571 8.859246 2 0.487257 13.258940 3 0.565509 15.388281 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.615617613404083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6114 % Double Excitation Contribution : 8.3886 % ||T1||/||T2|| : 3.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.945162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.229353 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.065098 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0006 % Double Excitation Contribution : 71.9994 % ||T1||/||T2|| : 0.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.435930 | | 1 1 | 1 2 | 9 | | 0.237133 | | 1 1 | 6 2 | 14 | | 0.126885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.551165 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.390826 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.390826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.105831 Printed all double excitations greater than 0.169705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8136 % Double Excitation Contribution : 88.1864 % ||T1||/||T2|| : 0.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | -0.273182 | | 1 1 | 2 2 | 10 | | 0.137767 | | 1 1 | 6 2 | 14 | | -0.135867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.590132 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.455576 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.455576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.068742 Printed all double excitations greater than 0.187815 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= 0.487257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325890 8.867916 2 0.489123 13.309724 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= 0.489123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325883 8.867728 2 0.489090 13.308814 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.692036632531710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6503 % Double Excitation Contribution : 8.3497 % ||T1||/||T2|| : 3.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.945345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.228634 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.064910 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5366 % Double Excitation Contribution : 71.4634 % ||T1||/||T2|| : 0.6319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.440980 | | 1 1 | 1 2 | 9 | | 0.237764 | | 1 1 | 6 2 | 14 | | 0.128220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.554458 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.384644 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.384644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.106839 Printed all double excitations greater than 0.169072 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326493 8.884330 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326491 8.884278 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.854635314189125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7318 % Double Excitation Contribution : 8.2682 % ||T1||/||T2|| : 3.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.945725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.227024 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.064506 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057509 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.720017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1337845940 3.6404639882 2 0.5614978259 15.2791330726 3 0.7185548332 19.5528716430 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.047341951120075 @@ 1 2 -459.619628719240836 @@ 1 3 -459.462571711870567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5347 % Double Excitation Contribution (+/-): 0.0850 % / 0.3803 % ||T1||/||T2|| : 14.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.983405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018327 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013938 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016649 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014982 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015840 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018656 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0015 % Double Excitation Contribution (+/-): 0.1222 % / 5.8763 % ||T1||/||T2|| : 3.9586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.933894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.150285 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055523 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057463 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057463 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055523 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057463 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2734 % Double Excitation Contribution (+/-): 0.1279 % / 1.5987 % ||T1||/||T2|| : 7.5444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.972050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.096653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026280 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= 0.718555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133785 3.640471 2 0.561498 15.279148 3 0.718556 19.552904 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.462570534774784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5347 % Double Excitation Contribution (+/-): 0.0850 % / 0.3803 % ||T1||/||T2|| : 14.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.983405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018327 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013938 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016649 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014982 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015840 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018656 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0015 % Double Excitation Contribution (+/-): 0.1222 % / 5.8763 % ||T1||/||T2|| : 3.9586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.933894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.150285 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055523 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057463 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057463 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055523 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057463 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2734 % Double Excitation Contribution (+/-): 0.1279 % / 1.5987 % ||T1||/||T2|| : 7.5444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.972050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.096652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026280 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= 0.561498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133850 3.642248 2 0.562212 15.298564 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= 0.562212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133850 3.642245 2 0.562212 15.298558 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.618914867182866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5365 % Double Excitation Contribution (+/-): 0.0847 % / 0.3788 % ||T1||/||T2|| : 14.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.983400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018181 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013892 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016617 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014968 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015821 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018633 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0936 % Double Excitation Contribution (+/-): 0.1205 % / 5.7860 % ||T1||/||T2|| : 3.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.934290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.148394 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055505 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057082 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057082 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055505 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057082 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048606 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134011 3.646624 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134011 3.646623 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.047115595220816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5405 % Double Excitation Contribution (+/-): 0.0843 % / 0.3752 % ||T1||/||T2|| : 14.7190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.983382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.017882 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013788 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016514 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014910 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015769 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018577 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013557 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.690744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1159278002 3.1545559112 2 0.4888863385 13.3032739920 3 0.6807483283 18.5241043106 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.065198744926761 @@ 2 2 -459.692240206599251 @@ 2 3 -459.500378216841113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9926 % Double Excitation Contribution : 17.0074 % ||T1||/||T2|| : 2.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.905058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.369660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.182201 Printed all double excitations greater than 0.082480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9598 % Double Excitation Contribution : 86.0402 % ||T1||/||T2|| : 0.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.347464 | | 1 2 | 6 1 | 12 | | 0.106425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.074726 Printed all double excitations greater than 0.185516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8384 % Double Excitation Contribution : 16.1616 % ||T1||/||T2|| : 2.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.909832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.146063 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128340 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.289002 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.183127 Printed all double excitations greater than 0.080403 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= 0.680748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115976 3.155871 2 0.489123 13.309702 3 0.680795 18.525369 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.500331741543732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0119 % Double Excitation Contribution : 16.9881 % ||T1||/||T2|| : 2.2105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.905166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.369408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.182222 Printed all double excitations greater than 0.082433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9523 % Double Excitation Contribution : 86.0477 % ||T1||/||T2|| : 0.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.347307 | | 1 2 | 6 1 | 12 | | 0.106481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.074705 Printed all double excitations greater than 0.185524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8549 % Double Excitation Contribution : 16.1451 % ||T1||/||T2|| : 2.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.909930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.146303 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128416 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.288571 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.183145 Printed all double excitations greater than 0.080362 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= 0.489123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116841 3.179395 2 0.493257 13.422204 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= 0.493257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116824 3.178933 2 0.493174 13.419952 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.687952386046675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3372 % Double Excitation Contribution : 16.6628 % ||T1||/||T2|| : 2.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.906988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.365143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.182578 Printed all double excitations greater than 0.081640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8253 % Double Excitation Contribution : 86.1747 % ||T1||/||T2|| : 0.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.344606 | | 1 2 | 2 1 | 8 | | -0.075607 | | 1 2 | 6 1 | 12 | | 0.107523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.894025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.074365 Printed all double excitations greater than 0.185661 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118228 3.217155 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118224 3.217028 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.062902938477180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8332 % Double Excitation Contribution : 16.1668 % ||T1||/||T2|| : 2.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.909753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.358575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183121 Printed all double excitations greater than 0.080416 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.686959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1053843542 2.8676541514 2 0.4346905193 11.8285307332 3 0.6780347630 18.4502644438 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.075742190918220 @@ 2 2 -459.746436025798232 @@ 2 3 -459.503091782098238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1684 % Double Excitation Contribution (+/-): 0.1030 % / 3.7287 % ||T1||/||T2|| : 5.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.972778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.171379 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6260 % Double Excitation Contribution (+/-): 1.2148 % / 67.1592 % ||T1||/||T2|| : 0.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.508715 | | 1 2 | 6 1 | 12 | | 0.199669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.791576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.112474 Printed all double excitations greater than 0.165377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1386 % Double Excitation Contribution (+/-): 0.6544 % / 4.2070 % ||T1||/||T2|| : 4.4238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.954652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.068926 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.071084 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.160666 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044097 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= 0.678035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105412 2.868399 2 0.434912 11.834567 3 0.678071 18.451261 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.503055146664622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1728 % Double Excitation Contribution (+/-): 0.1030 % / 3.7243 % ||T1||/||T2|| : 5.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.972803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.171250 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6110 % Double Excitation Contribution (+/-): 1.2157 % / 67.1732 % ||T1||/||T2|| : 0.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.508497 | | 1 2 | 6 1 | 12 | | 0.199767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.791634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.112447 Printed all double excitations greater than 0.165395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1469 % Double Excitation Contribution (+/-): 0.6516 % / 4.2015 % ||T1||/||T2|| : 4.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.954712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.068996 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.070904 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.160483 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044060 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= 0.434912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106238 2.890880 2 0.440280 11.980636 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= 0.440280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106225 2.890520 2 0.440172 11.977698 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= 0.440172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106225 2.890526 2 0.440174 11.977753 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.740952200050685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2803 % Double Excitation Contribution (+/-): 0.1021 % / 3.6176 % ||T1||/||T2|| : 5.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.168265 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2813 % Double Excitation Contribution (+/-): 1.2346 % / 67.4840 % ||T1||/||T2|| : 0.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.503499 | | 1 2 | 6 1 | 12 | | 0.202255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.792801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.111859 Printed all double excitations greater than 0.165793 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107165 2.916117 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107165 2.916096 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.073961980629861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3919 % Double Excitation Contribution (+/-): 0.1014 % / 3.5068 % ||T1||/||T2|| : 5.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.165116 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.690744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1159278002 3.1545559112 2 0.4888863385 13.3032739920 3 0.6807483283 18.5241043106 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.065198744926761 @@ 3 2 -459.692240206599251 @@ 3 3 -459.500378216841113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9926 % Double Excitation Contribution : 17.0074 % ||T1||/||T2|| : 2.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.905058 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.369660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.182201 Printed all double excitations greater than 0.082480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9598 % Double Excitation Contribution : 86.0402 % ||T1||/||T2|| : 0.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.347464 | | 1 3 | 6 1 | 13 | | 0.106425 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.074726 Printed all double excitations greater than 0.185516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8384 % Double Excitation Contribution : 16.1616 % ||T1||/||T2|| : 2.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.909832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.289002 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097997 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.146063 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.183127 Printed all double excitations greater than 0.080403 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= 0.680748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115976 3.155871 2 0.489123 13.309702 3 0.680795 18.525369 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.500331741543732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0119 % Double Excitation Contribution : 16.9881 % ||T1||/||T2|| : 2.2105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.905166 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.369408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.182222 Printed all double excitations greater than 0.082433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9523 % Double Excitation Contribution : 86.0477 % ||T1||/||T2|| : 0.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.347307 | | 1 3 | 6 1 | 13 | | 0.106481 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.074705 Printed all double excitations greater than 0.185524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8549 % Double Excitation Contribution : 16.1451 % ||T1||/||T2|| : 2.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.909930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.288571 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097982 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.146303 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.183145 Printed all double excitations greater than 0.080362 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= 0.489123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116841 3.179395 2 0.493257 13.422204 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= 0.493257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116824 3.178933 2 0.493174 13.419952 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.687952386046675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3372 % Double Excitation Contribution : 16.6628 % ||T1||/||T2|| : 2.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.906988 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.365143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.182578 Printed all double excitations greater than 0.081640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8253 % Double Excitation Contribution : 86.1747 % ||T1||/||T2|| : 0.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.344606 | | 1 3 | 2 1 | 9 | | -0.075607 | | 1 3 | 6 1 | 13 | | 0.107523 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.894025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.074365 Printed all double excitations greater than 0.185661 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118228 3.217155 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118224 3.217028 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.062902938477180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8332 % Double Excitation Contribution : 16.1668 % ||T1||/||T2|| : 2.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.909753 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.358575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183121 Printed all double excitations greater than 0.080416 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.686959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1053843542 2.8676541514 2 0.4346905193 11.8285307332 3 0.6780347630 18.4502644438 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.075742190918220 @@ 3 2 -459.746436025798232 @@ 3 3 -459.503091782098238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1684 % Double Excitation Contribution (+/-): 0.1030 % / 3.7287 % ||T1||/||T2|| : 5.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.972778 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.171379 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6260 % Double Excitation Contribution (+/-): 1.2148 % / 67.1592 % ||T1||/||T2|| : 0.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.508715 | | 1 3 | 6 1 | 13 | | 0.199669 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.791576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.112474 Printed all double excitations greater than 0.165377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1386 % Double Excitation Contribution (+/-): 0.6544 % / 4.2070 % ||T1||/||T2|| : 4.4238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.954652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.071084 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.160666 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045169 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.068926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044097 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= 0.678035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105412 2.868399 2 0.434912 11.834567 3 0.678071 18.451261 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.503055146664622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1728 % Double Excitation Contribution (+/-): 0.1030 % / 3.7243 % ||T1||/||T2|| : 5.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.972803 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.171250 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6110 % Double Excitation Contribution (+/-): 1.2157 % / 67.1732 % ||T1||/||T2|| : 0.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.508497 | | 1 3 | 6 1 | 13 | | 0.199767 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.791634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.112447 Printed all double excitations greater than 0.165395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1469 % Double Excitation Contribution (+/-): 0.6516 % / 4.2015 % ||T1||/||T2|| : 4.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.954712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.070904 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.160483 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045131 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044060 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= 0.434912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106238 2.890880 2 0.440280 11.980636 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= 0.440280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106225 2.890520 2 0.440172 11.977698 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= 0.440172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106225 2.890526 2 0.440174 11.977753 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.740952200050685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2803 % Double Excitation Contribution (+/-): 0.1021 % / 3.6176 % ||T1||/||T2|| : 5.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973406 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.168265 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2813 % Double Excitation Contribution (+/-): 1.2346 % / 67.4840 % ||T1||/||T2|| : 0.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.503499 | | 1 3 | 6 1 | 13 | | 0.202255 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.792801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.111859 Printed all double excitations greater than 0.165793 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107165 2.916117 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107165 2.916096 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.073961980629861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3919 % Double Excitation Contribution (+/-): 0.1014 % / 3.5068 % ||T1||/||T2|| : 5.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974029 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.165116 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.843363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4759834216 12.9521677618 2 0.8376987736 22.7949431811 3 0.8405326227 22.8720561381 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.705143123534242 @@ 4 2 -459.343427771485267 @@ 4 3 -459.340593922371795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0914 % Double Excitation Contribution : 99.9086 % ||T1||/||T2|| : 0.0303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.014003 | | 2 3 | 2 1 | 7 | | -0.016124 | | 3 2 | 1 1 | 3 | | -0.014003 | | 3 2 | 2 1 | 4 | | -0.016124 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.006048 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0981 % Double Excitation Contribution : 3.9019 % ||T1||/||T2|| : 4.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693142 | | 3 2 | 1 1 | 3 | | 0.693142 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 | | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9187 % Double Excitation Contribution : 4.0813 % ||T1||/||T2|| : 4.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692507 | | 3 2 | 1 1 | 3 | | 0.692507 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.051396 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.051396 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.050402 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.050402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040404 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= 0.840533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476165 12.957103 2 0.837701 22.795008 3 0.840536 22.872147 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 -459.340590584176255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0916 % Double Excitation Contribution : 99.9084 % ||T1||/||T2|| : 0.0303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.014022 | | 2 3 | 2 1 | 7 | | -0.016128 | | 3 2 | 1 1 | 3 | | -0.014022 | | 3 2 | 2 1 | 4 | | -0.016128 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.006052 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0981 % Double Excitation Contribution : 3.9019 % ||T1||/||T2|| : 4.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693142 | | 3 2 | 1 1 | 3 | | 0.693142 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 | | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9187 % Double Excitation Contribution : 4.0813 % ||T1||/||T2|| : 4.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692507 | | 3 2 | 1 1 | 3 | | 0.692507 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.051396 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.051396 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.050402 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.050402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040404 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= 0.837701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476346 12.962023 2 0.837704 22.795073 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.343423012959477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0917 % Double Excitation Contribution : 99.9083 % ||T1||/||T2|| : 0.0303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.014031 | | 2 3 | 2 1 | 7 | | -0.016133 | | 3 2 | 1 1 | 3 | | -0.014031 | | 3 2 | 2 1 | 4 | | -0.016133 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.006055 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0981 % Double Excitation Contribution : 3.9019 % ||T1||/||T2|| : 4.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693142 | | 3 2 | 1 1 | 3 | | 0.693142 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 | | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039507 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494980 13.469093 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494191 13.447633 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494225 13.448553 Converged root to diff. -0.000034 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.686901287793319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1066 % Double Excitation Contribution : 99.8934 % ||T1||/||T2|| : 0.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.015895 | | 2 3 | 2 1 | 7 | | -0.016707 | | 3 2 | 1 1 | 3 | | -0.015895 | | 3 2 | 2 1 | 4 | | -0.016707 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.006531 Printed all double excitations greater than 0.199893 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.842872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4189405304 11.3999517342 2 0.8020418624 21.8246692711 3 0.8398486901 22.8534453852 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.762186014687416 @@ 4 2 -459.379084682668974 @@ 4 3 -459.341277854976227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2635 % Double Excitation Contribution (+/-): 0.1608 % / 99.5757 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.024112 | | 2 3 | 2 1 | 7 | | 0.027126 | | 3 2 | 1 1 | 3 | | -0.024112 | | 3 2 | 2 1 | 4 | | -0.027126 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.971271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.010266 Printed all double excitations greater than 0.199736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0243 % Double Excitation Contribution (+/-): 0.1031 % / 0.8726 % ||T1||/||T2|| : 10.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702454 | | 3 2 | 1 1 | 3 | | 0.702454 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029919 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029919 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023161 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6507 % Double Excitation Contribution (+/-): 0.1549 % / 1.1944 % ||T1||/||T2|| : 8.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702313 | | 3 2 | 1 1 | 3 | | 0.702313 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.030791 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.030791 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.024017 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.024017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023232 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= 0.839849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419142 11.405421 2 0.802044 21.824720 3 0.839851 22.853511 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 -459.341275459995074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2640 % Double Excitation Contribution (+/-): 0.1608 % / 99.5752 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.024146 | | 2 3 | 2 1 | 7 | | 0.027141 | | 3 2 | 1 1 | 3 | | -0.024146 | | 3 2 | 2 1 | 4 | | -0.027141 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.971249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.010275 Printed all double excitations greater than 0.199736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0243 % Double Excitation Contribution (+/-): 0.1031 % / 0.8726 % ||T1||/||T2|| : 10.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702454 | | 3 2 | 1 1 | 3 | | 0.702454 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029919 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029919 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023161 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6507 % Double Excitation Contribution (+/-): 0.1549 % / 1.1944 % ||T1||/||T2|| : 8.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702313 | | 3 2 | 1 1 | 3 | | 0.702313 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.030791 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.030791 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.024017 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.024017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023232 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= 0.802044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421586 11.471942 2 0.802082 21.825774 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.379044098055545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2695 % Double Excitation Contribution (+/-): 0.1619 % / 99.5686 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.024550 | | 2 3 | 2 1 | 7 | | 0.027286 | | 3 2 | 1 1 | 3 | | -0.024550 | | 3 2 | 2 1 | 4 | | -0.027286 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.010382 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0255 % Double Excitation Contribution (+/-): 0.1029 % / 0.8716 % ||T1||/||T2|| : 10.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702458 | | 3 2 | 1 1 | 3 | | 0.702458 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029885 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029885 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023148 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019744 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440838 11.995824 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440046 11.974262 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440079 11.975157 Converged root to diff. -0.000033 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.741047598662419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3180 % Double Excitation Contribution (+/-): 0.1700 % / 99.5120 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.028036 | | 2 3 | 2 1 | 7 | | 0.028348 | | 3 2 | 1 1 | 3 | | -0.028036 | | 3 2 | 2 1 | 4 | | -0.028348 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.968423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.011278 Printed all double excitations greater than 0.199682 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9990463562 Total MP2 energy: -460.1550957297 Total CC2 energy: -460.1564218446 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3329679 | 9.06052 | 73078.001 | 97.53 | | ^1A1 | 2 | 0.6517577 | 17.73523 | 143044.270 | 87.86 | | ^1A1 | 3 | 0.7889723 | 21.46903 | 173159.405 | 92.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1269106 | 3.45341 | 27853.664 | 99.67 | | ^3A1 | 2 | 0.6050305 | 16.46372 | 132788.836 | 98.49 | | ^3A1 | 3 | 0.7203377 | 19.60139 | 158095.859 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1366676 | 3.71891 | 29995.070 | 94.86 | | ^1B1 | 2 | 0.6843833 | 18.62302 | 150204.775 | 91.72 | | ^1B1 | 3 | 0.8240070 | 22.42237 | 180848.625 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1177528 | 3.20422 | 25843.762 | 98.85 | | ^3B1 | 2 | 0.6805567 | 18.51889 | 149364.934 | 97.20 | | ^3B1 | 3 | 0.7837009 | 21.32559 | 172002.458 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1366676 | 3.71891 | 29995.070 | 94.86 | | ^1B2 | 2 | 0.6843833 | 18.62302 | 150204.775 | 91.72 | | ^1B2 | 3 | 0.8240070 | 22.42237 | 180848.625 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1177528 | 3.20422 | 25843.762 | 98.85 | | ^3B2 | 2 | 0.6805567 | 18.51889 | 149364.934 | 97.20 | | ^3B2 | 3 | 0.7837009 | 21.32559 | 172002.458 | 99.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8486498 | 23.09294 | 186257.095 | 98.42 | | ^1A2 | 2 | 0.8492246 | 23.10858 | 186383.258 | 97.50 | | ^1A2 | 3 | 0.9169485 | 24.95144 | 201246.922 | 3.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8105839 | 22.05711 | 177902.596 | 99.60 | | ^3A2 | 2 | 0.8513635 | 23.16678 | 186852.692 | 99.28 | | ^3A2 | 3 | 0.9169105 | 24.95040 | 201238.587 | 12.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8234539683 2 ^1A1 -459.5046641886 3 ^1A1 -459.3674495338 1 ^3A1 -460.0295112105 2 ^3A1 -459.5513913827 3 ^3A1 -459.4360841030 1 ^1B1 -460.0197542481 2 ^1B1 -459.4720385288 3 ^1B1 -459.3324148704 1 ^3B1 -460.0386690013 2 ^3B1 -459.4758651232 3 ^3B1 -459.3727209737 1 ^1B2 -460.0197542481 2 ^1B2 -459.4720385288 3 ^1B2 -459.3324148704 1 ^3B2 -460.0386690013 2 ^3B2 -459.4758651232 3 ^3B2 -459.3727209737 1 ^1A2 -459.3077720672 2 ^1A2 -459.3071972298 3 ^1A2 -459.2394733911 1 ^3A2 -459.3458379666 2 ^3A2 -459.3050583272 3 ^3A2 -459.2395113687 Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1564218446 Total CCSD energy: -460.1770370192 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3316119 | 9.02362 | 72780.396 | 92.97 | | ^1A1 | 2 | 0.5300307 | 14.42287 | 116328.301 | 42.81 | | ^1A1 | 3 | 0.6086102 | 16.56112 | 133574.487 | 28.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1322872 | 3.59972 | 29033.693 | 99.56 | | ^3A1 | 2 | 0.5685761 | 15.47174 | 124788.038 | 95.14 | | ^3A1 | 3 | 0.7200171 | 19.59266 | 158025.490 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1247233 | 3.39389 | 27373.598 | 86.59 | | ^1B1 | 2 | 0.5394786 | 14.67996 | 118401.856 | 12.49 | | ^1B1 | 3 | 0.6907436 | 18.79609 | 151600.702 | 85.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1117438 | 3.04070 | 24524.926 | 97.06 | | ^3B1 | 2 | 0.4870819 | 13.25417 | 106902.112 | 28.24 | | ^3B1 | 3 | 0.6869595 | 18.69312 | 150770.180 | 96.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1247233 | 3.39389 | 27373.598 | 86.59 | | ^1B2 | 2 | 0.5394786 | 14.67996 | 118401.856 | 12.49 | | ^1B2 | 3 | 0.6907436 | 18.79609 | 151600.702 | 85.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1117438 | 3.04070 | 24524.926 | 97.06 | | ^3B2 | 2 | 0.4870819 | 13.25417 | 106902.112 | 28.24 | | ^3B2 | 3 | 0.6869595 | 18.69312 | 150770.180 | 96.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5812522 | 15.81668 | 127570.116 | 0.23 | | ^1A2 | 2 | 0.8402514 | 22.86440 | 184413.856 | 96.52 | | ^1A2 | 3 | 0.8433632 | 22.94908 | 185096.820 | 96.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5253795 | 14.29630 | 115307.467 | 0.69 | | ^3A2 | 2 | 0.8048783 | 21.90185 | 176650.376 | 99.18 | | ^3A2 | 3 | 0.8428722 | 22.93572 | 184989.061 | 98.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8454251302 2 ^1A1 -459.6470062751 3 ^1A1 -459.5684268687 1 ^3A1 -460.0447497775 2 ^3A1 -459.6084608775 3 ^3A1 -459.4570199019 1 ^1B1 -460.0523137263 2 ^1B1 -459.6375584626 3 ^1B1 -459.4862933881 1 ^3B1 -460.0652932353 2 ^3B1 -459.6899551535 3 ^3B1 -459.4900775264 1 ^1B2 -460.0523137263 2 ^1B2 -459.6375584626 3 ^1B2 -459.4862933881 1 ^3B2 -460.0652932353 2 ^3B2 -459.6899551535 3 ^3B2 -459.4900775264 1 ^1A2 -459.5957847993 2 ^1A2 -459.3367856580 3 ^1A2 -459.3336738451 1 ^3A2 -459.6516575387 2 ^3A2 -459.3721586753 3 ^3A2 -459.3341648322 Total SCF energy: -459.9990463562 Total RSTAR energy: -460.1770370192 Total CC3 energy: -460.1811265451 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3264912 | 8.88428 | 71656.542 | 91.73 | | ^1A1 | 2 | 0.4890899 | 13.30881 | 107342.827 | 28.54 | | ^1A1 | 3 | 0.5655089 | 15.38828 | 124114.863 | 11.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1340109 | 3.64662 | 29412.004 | 99.54 | | ^3A1 | 2 | 0.5622117 | 15.29856 | 123391.200 | 94.09 | | ^3A1 | 3 | 0.7185560 | 19.55290 | 157704.814 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1182236 | 3.21703 | 25947.082 | 83.83 | | ^1B1 | 2 | 0.4931742 | 13.41995 | 108239.216 | 13.83 | | ^1B1 | 3 | 0.6807948 | 18.52537 | 149417.187 | 83.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1071646 | 2.91610 | 23519.903 | 96.39 | | ^3B1 | 2 | 0.4401743 | 11.97775 | 96607.101 | 31.28 | | ^3B1 | 3 | 0.6780714 | 18.45126 | 148819.469 | 95.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1182236 | 3.21703 | 25947.082 | 83.83 | | ^1B2 | 2 | 0.4931742 | 13.41995 | 108239.216 | 13.83 | | ^1B2 | 3 | 0.6807948 | 18.52537 | 149417.187 | 83.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1071646 | 2.91610 | 23519.903 | 96.39 | | ^3B2 | 2 | 0.4401743 | 11.97775 | 96607.101 | 31.28 | | ^3B2 | 3 | 0.6780714 | 18.45126 | 148819.469 | 95.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4942253 | 13.44855 | 108469.905 | 0.11 | | ^1A2 | 2 | 0.8377035 | 22.79507 | 183854.672 | 96.10 | | ^1A2 | 3 | 0.8405360 | 22.87215 | 184476.318 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4400789 | 11.97516 | 96586.164 | 0.32 | | ^3A2 | 2 | 0.8020824 | 21.82577 | 176036.748 | 99.03 | | ^3A2 | 3 | 0.8398511 | 22.85351 | 184326.006 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8546353142 2 ^1A1 -459.6920366325 3 ^1A1 -459.6156176134 1 ^3A1 -460.0471155952 2 ^3A1 -459.6189148672 3 ^3A1 -459.4625705348 1 ^1B1 -460.0629029385 2 ^1B1 -459.6879523860 3 ^1B1 -459.5003317415 1 ^3B1 -460.0739619806 2 ^3B1 -459.7409522001 3 ^3B1 -459.5030551467 1 ^1B2 -460.0629029385 2 ^1B2 -459.6879523860 3 ^1B2 -459.5003317415 1 ^3B2 -460.0739619806 2 ^3B2 -459.7409522001 3 ^3B2 -459.5030551467 1 ^1A2 -459.6869012878 2 ^1A2 -459.3434230130 3 ^1A2 -459.3405905842 1 ^3A2 -459.7410475987 2 ^3A2 -459.3790440981 3 ^3A2 -459.3412754600 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 173.553 70.918 Date and time (Linux) : Thu Jan 16 08:14:07 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 54 seconds Total wall time used in DALTON: 1 minute 11 seconds Date and time (Linux) : Thu Jan 16 08:14:07 2020 Host name : nazare094.cluster