************************************************************************ *************** 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 08:21:58 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.08964252 Isotope 1 1 : 0.00000000 0.00000000 -3.11035748 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 -3.1103574821 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.808974 0.000000 1.000000 0.000000 IC 2.808974 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179915.89 MHz ( 6.001348 cm-1) @ Nuclear repulsion energy : 5.312500000000 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 -1.58643468 -4.03231449 -13.45035333 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: 0.08 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884261 -10.683930 -8.072345 -2.413481 -0.667091 -0.326678 -0.222224 -0.184797 -0.021341 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 08:21:58 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.976140134 9.66D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003950 @ MULPOP H 0.04; Cl -0.04; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.027116756 2.00D-01 -5.10D-02 5 2 2 0 Virial theorem: -V/T = 2.000251 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.030561760 5.73D-02 -3.45D-03 5 2 2 0 Virial theorem: -V/T = 2.001094 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.030924575 1.29D-02 -3.63D-04 5 2 2 0 Virial theorem: -V/T = 2.000862 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 5 -460.030955559 2.86D-03 -3.10D-05 5 2 2 0 Virial theorem: -V/T = 2.000881 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.030956926 6.15D-04 -1.37D-06 5 2 2 0 Virial theorem: -V/T = 2.000888 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.030956968 4.75D-05 -4.20D-08 5 2 2 0 Virial theorem: -V/T = 2.000889 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.030956969 8.46D-06 -2.82D-10 5 2 2 0 Virial theorem: -V/T = 2.000889 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.030956969 8.45D-07 -7.73D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.030956968629 8.45D-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 -104.86044525 -10.57659545 -8.04487195 -1.06512632 -0.53708097 0.03522221 0.54280980 0.72355131 0.81972929 0.98759889 1.06827382 1.97392606 3.14896654 2 B1 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999 3 B2 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999 4 A2 0.98759889 E(LUMO) : 0.03522221 au (symmetry 1) - E(HOMO) : -0.46394418 au (symmetry 2) ------------------------------------------ gap : 0.49916639 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.018 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.030956968629 @ Nuclear repulsion: 5.312500000000 @ Electronic energy: -465.343456968629 @ Final gradient norm: 0.000000844610 Date and time (Linux) : Thu Jan 16 08:21:58 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 -0.0002 0.1429 0.5683 0.5467 1.9944 2 H :s -0.0000 -0.0004 0.0003 -0.0486 -0.0823 0.6509 -2.3405 3 H :pz 0.0000 0.0000 -0.0002 0.0143 0.0345 -0.0106 0.0479 4 Cl :s 1.0000 0.0000 0.0000 -0.0009 0.0001 0.0071 0.0004 5 Cl :s 0.0001 -1.0012 0.0042 -0.0078 -0.0055 0.0379 -0.0020 6 Cl :s 0.0008 -0.0082 -0.0022 0.9546 -0.1973 -0.1535 0.0064 7 Cl :s 0.0002 -0.0017 0.0006 0.0139 -0.0505 -0.3544 0.2404 8 Cl :pz -0.0000 0.0046 1.0001 0.0018 0.0052 -0.0079 0.0082 9 Cl :pz 0.0000 0.0008 0.0001 -0.0225 -0.7276 0.5638 0.2449 10 Cl :pz -0.0000 -0.0009 -0.0011 0.0011 0.0251 0.3533 -0.2935 11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646 12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646 13 Cl :dzz -0.0003 0.0027 0.0002 0.0056 0.0346 0.0352 0.1746 Orbital 8 9 10 11 12 13 1 H :s -0.1190 -0.2728 -0.0000 0.9959 0.2623 0.0330 2 H :s 0.1579 0.9793 0.0000 -0.5596 0.4604 -0.2482 3 H :pz -0.1030 0.1884 0.0000 -0.2665 1.1352 0.0748 4 Cl :s 0.1264 0.1342 0.0000 0.0524 0.0619 0.0074 5 Cl :s 0.8148 0.8636 0.0000 0.3466 0.3759 0.6669 6 Cl :s 1.9850 1.9751 0.0000 0.8478 0.5944 3.7475 7 Cl :s -2.8639 -3.1921 -0.0000 -1.1704 -1.5325 0.1486 8 Cl :pz 0.1255 -0.1353 -0.0000 -0.1038 -0.0253 0.0145 9 Cl :pz 1.1802 -1.1786 -0.0000 -0.9248 0.0609 0.1076 10 Cl :pz -1.3539 1.6866 0.0000 1.1320 0.5906 -0.1997 11 Cl :dxx 0.1901 0.0530 -0.5000 0.2609 0.2857 -1.0366 12 Cl :dyy 0.1901 0.0530 0.5000 0.2609 0.2857 -1.0366 13 Cl :dzz 0.1154 0.3962 0.0000 -0.3638 -0.2710 -1.0306 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 -0.0127 0.0710 -0.2549 0.9804 2 Cl :px 0.9999 0.0006 -0.1898 -0.0185 0.0311 3 Cl :px -0.0031 -0.9731 -1.8002 -0.1440 0.2079 4 Cl :px 0.0011 -0.0293 2.0417 0.2050 -0.3499 5 Cl :dxz -0.0002 0.0087 -0.0465 0.9418 0.3459 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 -0.0127 0.0710 -0.2549 0.9804 2 Cl :py 0.9999 0.0006 -0.1898 -0.0185 0.0311 3 Cl :py -0.0031 -0.9731 -1.8002 -0.1440 0.2079 4 Cl :py 0.0011 -0.0293 2.0417 0.2050 -0.3499 5 Cl :dyz -0.0002 0.0087 -0.0465 0.9418 0.3459 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:21:58 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.1923272081822915 Iter. 1: Coupled cluster CC2 energy : -460.1923127493876677 Iter. 2: Coupled cluster CC2 energy : -460.1931984186837781 Iter. 3: Coupled cluster CC2 energy : -460.1933199900013847 Iter. 4: Coupled cluster CC2 energy : -460.1933111651525792 Iter. 5: Coupled cluster CC2 energy : -460.1933113322444910 Iter. 6: Coupled cluster CC2 energy : -460.1933116583810488 Iter. 7: Coupled cluster CC2 energy : -460.1933116457489064 Iter. 8: Coupled cluster CC2 energy : -460.1933116294289903 Iter. 9: Coupled cluster CC2 energy : -460.1933116288556107 CC2 energy converged to within 0.10D-07 is -460.193311628856 Final 2-norm of the CC vector function: 1.16759599D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0309569686 Total MP2 energy: -460.1923272082 Total CC2 energy: -460.1933116289 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3690316500 10.0418620136 2 0.6958102793 18.9339608473 3 0.7994909120 21.7552543797 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.824279978863103 @@ 1 2 -459.497501349554511 @@ 1 3 -459.393820716821551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6446 % Double Excitation Contribution : 2.3554 % ||T1||/||T2|| : 6.4387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.977066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039264 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.067580 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.032030 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.041964 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.034622 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.034622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4300 % Double Excitation Contribution : 10.5700 % ||T1||/||T2|| : 2.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.922109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.164376 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.113083 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.068600 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066912 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066912 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066912 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.189135 Printed all double excitations greater than 0.065023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1801 % Double Excitation Contribution : 4.8199 % ||T1||/||T2|| : 4.4438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | -0.952690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.160498 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.058608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043908 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1833494697 4.9891928658 2 0.6405450422 17.4301172477 3 0.7095035480 19.3065736431 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.009962159115616 @@ 1 2 -459.552766586635016 @@ 1 3 -459.483808080850110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6464 % Double Excitation Contribution (+/-): 0.0897 % / 0.2640 % ||T1||/||T2|| : 16.7870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.979279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016009 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.014050 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015692 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015042 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6603 % Double Excitation Contribution (+/-): 0.1017 % / 1.2380 % ||T1||/||T2|| : 8.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.926370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.043913 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024198 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024198 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029000 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029000 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029000 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4440 % Double Excitation Contribution (+/-): 0.1326 % / 0.4233 % ||T1||/||T2|| : 13.3740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.978126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.016552 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019464 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.029451 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015087 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015339 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.015281 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015339 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.015281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014913 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1747234411 4.7544666858 2 0.6704290843 18.2433033995 3 0.8217402812 22.3606905115 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.018588187773503 @@ 2 2 -459.522882544514687 @@ 2 3 -459.371571347694214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7874 % Double Excitation Contribution : 4.2126 % ||T1||/||T2|| : 4.7685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.972269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.143052 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.045206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8177 % Double Excitation Contribution : 6.1823 % ||T1||/||T2|| : 3.8955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.960224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.059711 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.178031 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6753 % Double Excitation Contribution : 2.3247 % ||T1||/||T2|| : 6.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | -0.980531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.051555 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035701 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034788 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035700 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1534963581 4.1768483738 2 0.6609112350 17.9843095448 3 0.7846113307 21.3503603760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.039815270802762 @@ 2 2 -459.532400393835076 @@ 2 3 -459.408700298125780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0163 % Double Excitation Contribution (+/-): 0.1629 % / 0.8208 % ||T1||/||T2|| : 10.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.985965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.059436 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.021771 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0120 % Double Excitation Contribution (+/-): 0.6041 % / 1.3839 % ||T1||/||T2|| : 7.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.970442 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.065018 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.085776 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.032650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3159 % Double Excitation Contribution (+/-): 0.1609 % / 0.5233 % ||T1||/||T2|| : 12.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.974749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.032732 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.018537 | | 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016542 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1747234411 4.7544666858 2 0.6704290843 18.2433033995 3 0.8217402812 22.3606905115 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.018588187773503 @@ 3 2 -459.522882544514744 @@ 3 3 -459.371571347694214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7874 % Double Excitation Contribution : 4.2126 % ||T1||/||T2|| : 4.7685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.972269 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.143052 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.045206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8177 % Double Excitation Contribution : 6.1823 % ||T1||/||T2|| : 3.8955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.960224 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.059711 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.178031 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6753 % Double Excitation Contribution : 2.3247 % ||T1||/||T2|| : 6.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | -0.980531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034788 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.051555 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.035701 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035700 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1534963581 4.1768483738 2 0.6609112350 17.9843095448 3 0.7846113307 21.3503603760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.039815270802762 @@ 3 2 -459.532400393835076 @@ 3 3 -459.408700298125780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0163 % Double Excitation Contribution (+/-): 0.1629 % / 0.8208 % ||T1||/||T2|| : 10.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.985965 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.059436 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.021771 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0120 % Double Excitation Contribution (+/-): 0.6041 % / 1.3839 % ||T1||/||T2|| : 7.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.970442 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.065018 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.085776 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.032650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3159 % Double Excitation Contribution (+/-): 0.1609 % / 0.5233 % ||T1||/||T2|| : 12.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.974749 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.032732 | | 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016746 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.018537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016542 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8494894344 23.1157833810 2 0.8503886068 23.1402511079 3 0.9664029565 26.2971621499 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.343822194485369 @@ 4 2 -459.342923022037041 @@ 4 3 -459.226908672393961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4553 % Double Excitation Contribution : 1.5447 % ||T1||/||T2|| : 7.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701464 | | 3 2 | 1 2 | 9 | | -0.701464 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031373 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031373 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031373 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2581 % Double Excitation Contribution : 1.7419 % ||T1||/||T2|| : 7.5105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700811 | | 3 2 | 1 2 | 9 | | 0.700811 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031346 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031346 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.047560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1110 % Double Excitation Contribution : 1.8890 % ||T1||/||T2|| : 7.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699570 | | 3 2 | 2 2 | 10 | | -0.699570 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.033212 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.033212 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.033212 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.033212 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035478 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.035478 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035478 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.035478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027488 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8114729595 22.0813024766 2 0.8524786379 23.1971237468 3 0.9260250732 25.1984240557 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.381838669367596 @@ 4 2 -459.340832990950901 @@ 4 3 -459.267286555625617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6058 % Double Excitation Contribution (+/-): 0.0967 % / 0.2974 % ||T1||/||T2|| : 15.8963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704248 | | 3 2 | 1 2 | 9 | | 0.704248 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014597 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.012557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4932 % Double Excitation Contribution (+/-): 0.0907 % / 0.4161 % ||T1||/||T2|| : 14.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.705177 | | 3 2 | 1 2 | 9 | | 0.705177 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.024175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5580 % Double Excitation Contribution (+/-): 0.0893 % / 0.3527 % ||T1||/||T2|| : 15.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699759 | | 3 2 | 2 2 | 10 | | 0.699759 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015684 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.014565 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015684 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.014565 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.017151 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.015369 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.017151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013297 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1933116288556107 Iter. 1: Coupled cluster CCSD energy : -460.2058884858129773 Iter. 2: Coupled cluster CCSD energy : -460.2106480187281363 Iter. 3: Coupled cluster CCSD energy : -460.2109704486974806 Iter. 4: Coupled cluster CCSD energy : -460.2109740274407841 Iter. 5: Coupled cluster CCSD energy : -460.2109545715244963 Iter. 6: Coupled cluster CCSD energy : -460.2109576492986776 Iter. 7: Coupled cluster CCSD energy : -460.2109573393051392 Iter. 8: Coupled cluster CCSD energy : -460.2109573458033083 CCSD energy converged to within 0.10D-07 is -460.210957345803 Final 2-norm of the CC vector function: 7.51364284D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0309569686 Total RSTAR energy: -460.1933116289 Total CCSD energy: -460.2109573458 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3674520776 9.9988796613 2 0.5902319614 16.0610286740 3 0.6831372443 18.5891100238 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.843505268241699 @@ 1 2 -459.620725384427942 @@ 1 3 -459.527820101467171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8529 % Double Excitation Contribution : 5.1471 % ||T1||/||T2|| : 4.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050561 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.149040 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.052822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8829 % Double Excitation Contribution : 45.1171 % ||T1||/||T2|| : 1.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.699197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.159073 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.397835 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.164011 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.264245 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.264245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.148166 Printed all double excitations greater than 0.134339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0408 % Double Excitation Contribution : 89.9592 % ||T1||/||T2|| : 0.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.169150 | | 1 1 | 2 5 | 34 | | -0.201511 | | 1 1 | 3 5 | 35 | | -0.067375 | | 1 1 | 6 5 | 38 | | -0.150461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.578982 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.448042 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.448042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.063374 Printed all double excitations greater than 0.189694 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1861940917 5.0665989678 2 0.6061456461 16.4940620623 3 0.7091048395 19.2957242326 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.024763254067921 @@ 1 2 -459.604811699736047 @@ 1 3 -459.501852506309888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5152 % Double Excitation Contribution (+/-): 0.0917 % / 0.3932 % ||T1||/||T2|| : 14.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.978584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018857 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.018133 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015854 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018478 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9244 % Double Excitation Contribution (+/-): 0.1028 % / 3.9727 % ||T1||/||T2|| : 4.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.932312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.097878 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049713 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051387 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051387 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049713 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051387 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9592 % Double Excitation Contribution (+/-): 0.1233 % / 0.9175 % ||T1||/||T2|| : 9.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.974937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.022418 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.057384 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020404 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647891572 4.4841410705 2 0.6092610434 16.5788363370 3 0.6720115319 18.2863639888 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.046168188592048 @@ 2 2 -459.601696302371181 @@ 2 3 -459.538945813875443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0158 % Double Excitation Contribution : 9.9842 % ||T1||/||T2|| : 3.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.941585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.257596 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.067730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.189753 Printed all double excitations greater than 0.063196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1231 % Double Excitation Contribution : 85.8769 % ||T1||/||T2|| : 0.4055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.265717 | | 1 2 | 2 2 | 25 | | -0.233667 | | 1 2 | 6 2 | 29 | | -0.114475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.874701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.075162 Printed all double excitations greater than 0.185340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0050 % Double Excitation Contribution : 19.9950 % ||T1||/||T2|| : 2.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.886608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.357412 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.148181 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.098611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.178891 Printed all double excitations greater than 0.089432 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485241320 4.0415472211 2 0.5598498954 15.2342906025 3 0.6610567192 17.9882683718 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.062433213773261 @@ 2 2 -459.651107450445011 @@ 2 3 -459.549900626565488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8803 % Double Excitation Contribution (+/-): 0.1145 % / 2.0052 % ||T1||/||T2|| : 6.7953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.979658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.112543 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.034333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9518 % Double Excitation Contribution (+/-): 1.6564 % / 73.3918 % ||T1||/||T2|| : 0.5766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.377196 | | 1 2 | 2 2 | 25 | | -0.214433 | | 1 2 | 6 2 | 29 | | -0.224708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.815028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.099904 Printed all double excitations greater than 0.173261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5591 % Double Excitation Contribution (+/-): 0.2242 % / 3.2167 % ||T1||/||T2|| : 5.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.961415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.114875 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.094638 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.043190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647891572 4.4841410705 2 0.6092610434 16.5788363370 3 0.6720115319 18.2863639888 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.046168188592048 @@ 3 2 -459.601696302371181 @@ 3 3 -459.538945813875443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0158 % Double Excitation Contribution : 9.9842 % ||T1||/||T2|| : 3.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.941585 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.257596 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.067730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.189753 Printed all double excitations greater than 0.063196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1231 % Double Excitation Contribution : 85.8769 % ||T1||/||T2|| : 0.4055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.265717 | | 1 3 | 2 2 | 27 | | -0.233667 | | 1 3 | 6 2 | 31 | | -0.114475 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.874701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.075162 Printed all double excitations greater than 0.185340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0050 % Double Excitation Contribution : 19.9950 % ||T1||/||T2|| : 2.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.886608 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.357412 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.148181 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.098611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.178891 Printed all double excitations greater than 0.089432 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485241320 4.0415472211 2 0.5598498954 15.2342906025 3 0.6610567192 17.9882683718 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.062433213773261 @@ 3 2 -459.651107450445011 @@ 3 3 -459.549900626565488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8803 % Double Excitation Contribution (+/-): 0.1145 % / 2.0052 % ||T1||/||T2|| : 6.7953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.979658 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.112543 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.034333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9518 % Double Excitation Contribution (+/-): 1.6564 % / 73.3918 % ||T1||/||T2|| : 0.5766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.377196 | | 1 3 | 2 2 | 27 | | -0.214433 | | 1 3 | 6 2 | 31 | | -0.224708 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.815028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.099904 Printed all double excitations greater than 0.173261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5591 % Double Excitation Contribution (+/-): 0.2242 % / 3.2167 % ||T1||/||T2|| : 5.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.961415 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.114875 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.094638 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.043190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037099 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6374350840 17.3454909792 2 0.8412166364 22.8906690956 3 0.8444796678 22.9794606979 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.573522261820074 @@ 4 2 -459.369740709451037 @@ 4 3 -459.366477678006845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3835 % Double Excitation Contribution : 99.6165 % ||T1||/||T2|| : 0.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.034656 | | 2 3 | 2 2 | 16 | | -0.026705 | | 3 2 | 1 2 | 9 | | -0.034656 | | 3 2 | 2 2 | 10 | | -0.026705 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.955117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.012386 Printed all double excitations greater than 0.199616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7112 % Double Excitation Contribution : 3.2888 % ||T1||/||T2|| : 5.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695369 | | 3 2 | 1 2 | 9 | | -0.695369 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039564 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039564 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039564 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7543 % Double Excitation Contribution : 3.2457 % ||T1||/||T2|| : 5.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695375 | | 3 2 | 1 2 | 9 | | 0.695375 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037880 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037880 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.040132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036032 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5818713215 15.8335240909 2 0.8060201943 21.9329251873 3 0.8439385448 22.9647359916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.629086024273818 @@ 4 2 -459.404937151531271 @@ 4 3 -459.367018801023164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0820 % Double Excitation Contribution (+/-): 0.2501 % / 98.6679 % ||T1||/||T2|| : 0.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.058134 | | 2 3 | 2 2 | 16 | | 0.045044 | | 3 2 | 1 2 | 9 | | -0.058134 | | 3 2 | 2 2 | 10 | | -0.045044 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.950204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.020804 Printed all double excitations greater than 0.198915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2561 % Double Excitation Contribution (+/-): 0.1001 % / 0.6439 % ||T1||/||T2|| : 11.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703273 | | 3 2 | 1 2 | 9 | | 0.703273 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019006 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0164 % Double Excitation Contribution (+/-): 0.1250 % / 0.8586 % ||T1||/||T2|| : 10.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703504 | | 3 2 | 1 2 | 9 | | 0.703504 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.014016 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005261 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.012978 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007293 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005261 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006134 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007293 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.003986 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006134 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.012978 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.003986 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.009178 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006808 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005354 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011780 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009184 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006058 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011780 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.004640 | | 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004080 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.014927 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004304 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.004983 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006789 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009610 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006167 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006058 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011780 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.009178 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.004640 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.014927 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006789 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.006808 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004304 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005354 | | 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004080 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004983 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009610 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006167 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011780 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009184 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004792 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009348 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006417 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006445 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016909 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.017795 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.009598 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005840 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004792 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.005850 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004792 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008692 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004430 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.008344 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004508 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.009598 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004080 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004430 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010198 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009348 | | 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004234 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009348 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.015901 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005840 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.008344 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005936 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010198 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008534 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006417 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006417 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004792 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009348 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006417 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016909 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006445 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.005850 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004895 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004508 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.006046 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004234 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006993 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006664 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015428 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004401 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005770 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006058 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015428 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016450 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.016514 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004141 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004732 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004401 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005956 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007868 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007406 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003968 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015428 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004401 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007296 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.005363 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004789 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007296 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005770 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006058 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015428 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.016514 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004141 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004732 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004401 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016450 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004789 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.005363 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007868 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005956 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007406 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.003967 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2109573458033083 Iter. 1: Coupled cluster CC3 energy : -460.2140517514978342 Iter. 2: Coupled cluster CC3 energy : -460.2143682234813582 Iter. 3: Coupled cluster CC3 energy : -460.2145627332924391 Iter. 4: Coupled cluster CC3 energy : -460.2145774942612775 Iter. 5: Coupled cluster CC3 energy : -460.2145750309016989 Iter. 6: Coupled cluster CC3 energy : -460.2145740075305866 Iter. 7: Coupled cluster CC3 energy : -460.2145737726426660 Iter. 8: Coupled cluster CC3 energy : -460.2145737593054946 Iter. 9: Coupled cluster CC3 energy : -460.2145737676619319 CC3 energy converged to within 0.10D-07 is -460.214573767662 Final 2-norm of the CC vector function: 2.84958884D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0309569686 Total RSTAR energy: -460.2109573458 Total CC3 energy: -460.2145737677 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.683137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3626051020 9.8669867460 2 0.5433118065 14.7842663116 3 0.6328649788 17.2211320907 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.851968665699928 @@ 1 2 -459.671261961192954 @@ 1 3 -459.581708788878302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9401 % Double Excitation Contribution : 6.0599 % ||T1||/||T2|| : 3.9373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.956553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058185 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.170612 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5629 % Double Excitation Contribution : 68.4371 % ||T1||/||T2|| : 0.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.514331 | | 1 1 | 1 5 | 33 | | 0.153635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.417179 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.430953 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.430953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9130 Printed all single excitations greater than 0.112362 Printed all double excitations greater than 0.165453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5355 % Double Excitation Contribution : 79.4645 % ||T1||/||T2|| : 0.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.328079 | | 1 1 | 1 5 | 33 | | 0.233797 | | 1 1 | 2 5 | 34 | | -0.123341 | | 1 1 | 6 5 | 38 | | -0.143604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.566859 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.200052 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.412319 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.412319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.090632 Printed all double excitations greater than 0.178286 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= 0.632865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362764 9.871298 2 0.544676 14.821389 3 0.633963 17.251013 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= 0.633963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362760 9.871213 2 0.544653 14.820766 3 0.633942 17.250449 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.580631404246219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9589 % Double Excitation Contribution : 6.0411 % ||T1||/||T2|| : 3.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.956644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058002 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.170191 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0908 % Double Excitation Contribution : 67.9092 % ||T1||/||T2|| : 0.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.518954 | | 1 1 | 1 5 | 33 | | 0.154082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.418177 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.426972 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.426972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.113298 Printed all double excitations greater than 0.164814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1867 % Double Excitation Contribution : 79.8133 % ||T1||/||T2|| : 0.5029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.323762 | | 1 1 | 1 5 | 33 | | 0.232276 | | 1 1 | 2 5 | 34 | | -0.124107 | | 1 1 | 6 5 | 38 | | -0.143427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.565251 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.199557 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.415300 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.415300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.089859 Printed all double excitations greater than 0.178677 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= 0.544653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363021 9.878293 2 0.546886 14.881537 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= 0.546886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363015 9.878139 2 0.546847 14.880473 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.667726427823368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9878 % Double Excitation Contribution : 6.0122 % ||T1||/||T2|| : 3.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.956778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057645 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.169593 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193895 Printed all double excitations greater than 0.049040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9732 % Double Excitation Contribution : 67.0268 % ||T1||/||T2|| : 0.7014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.526597 | | 1 1 | 1 5 | 33 | | 0.154796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.419845 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.420268 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.420268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.114845 Printed all double excitations greater than 0.163740 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363508 9.891559 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363507 9.891530 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.851066707119628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0485 % Double Excitation Contribution : 5.9515 % ||T1||/||T2|| : 3.9752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.957062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057131 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.168182 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048791 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.709105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1868728238 5.0850682072 2 0.6006469575 16.3444351347 3 0.7078487499 19.2615442958 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.027700943848686 @@ 1 2 -459.613926810176281 @@ 1 3 -459.506725017773249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4803 % Double Excitation Contribution (+/-): 0.0951 % / 0.4246 % ||T1||/||T2|| : 13.8354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.978663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020943 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019236 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016264 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019057 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0166 % Double Excitation Contribution (+/-): 0.1226 % / 4.8607 % ||T1||/||T2|| : 4.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.928543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.115057 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051352 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056863 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056863 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051352 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056863 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.044647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8025 % Double Excitation Contribution (+/-): 0.1378 % / 1.0597 % ||T1||/||T2|| : 9.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.973893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025202 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.064380 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021886 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= 0.707849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186873 5.085076 2 0.600647 16.344427 3 0.707849 19.261563 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 -459.506724315306087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4803 % Double Excitation Contribution (+/-): 0.0951 % / 0.4246 % ||T1||/||T2|| : 13.8354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.978663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020943 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019236 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016264 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019057 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0166 % Double Excitation Contribution (+/-): 0.1226 % / 4.8607 % ||T1||/||T2|| : 4.3666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.928543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.115057 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051352 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056863 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056863 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051352 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056863 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.044647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8025 % Double Excitation Contribution (+/-): 0.1378 % / 1.0597 % ||T1||/||T2|| : 9.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.973894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025202 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.064380 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021886 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= 0.600647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186927 5.086551 2 0.600998 16.353984 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= 0.600998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186927 5.086548 2 0.600998 16.353986 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 -459.613575830819002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4817 % Double Excitation Contribution (+/-): 0.0949 % / 0.4233 % ||T1||/||T2|| : 13.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.978661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020843 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019195 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016249 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019037 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0631 % Double Excitation Contribution (+/-): 0.1217 % / 4.8153 % ||T1||/||T2|| : 4.3881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.928722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.114110 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051312 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056632 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056632 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051312 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056632 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044438 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187114 5.091636 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187114 5.091635 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 -460.027459609802065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4864 % Double Excitation Contribution (+/-): 0.0944 % / 0.4191 % ||T1||/||T2|| : 13.9183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.978646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020527 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019056 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016192 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018972 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014333 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.672012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1581679351 4.3039684511 2 0.5570833336 15.1590086280 3 0.6626474403 18.0315540949 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.056405832583550 @@ 2 2 -459.657490434045542 @@ 2 3 -459.551926327318370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4506 % Double Excitation Contribution : 12.5494 % ||T1||/||T2|| : 2.6398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.927581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298763 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187030 Printed all double excitations greater than 0.070850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1164 % Double Excitation Contribution : 88.8836 % ||T1||/||T2|| : 0.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.291323 | | 1 2 | 2 2 | 25 | | -0.113932 | | 1 2 | 6 2 | 29 | | -0.105859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.066683 Printed all double excitations greater than 0.188556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7631 % Double Excitation Contribution : 14.2369 % ||T1||/||T2|| : 2.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.919505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.192850 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.097815 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.228626 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.102380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185217 Printed all double excitations greater than 0.075464 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= 0.662647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158199 4.304807 2 0.557298 15.164837 3 0.662674 18.032270 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.551900032366405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4626 % Double Excitation Contribution : 12.5374 % ||T1||/||T2|| : 2.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.927647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298577 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187043 Printed all double excitations greater than 0.070816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1190 % Double Excitation Contribution : 88.8810 % ||T1||/||T2|| : 0.3537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.291228 | | 1 2 | 2 2 | 25 | | -0.114247 | | 1 2 | 6 2 | 29 | | -0.105897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.066690 Printed all double excitations greater than 0.188553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7586 % Double Excitation Contribution : 14.2414 % ||T1||/||T2|| : 2.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.919490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.193355 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.097792 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.228337 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.102365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.185212 Printed all double excitations greater than 0.075476 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= 0.557298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158534 4.313923 2 0.559587 15.227142 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= 0.559587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158527 4.313741 2 0.559539 15.225838 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.655034487051239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5871 % Double Excitation Contribution : 12.4129 % ||T1||/||T2|| : 2.6563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.928335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.296650 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.187176 Printed all double excitations greater than 0.070464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1501 % Double Excitation Contribution : 88.8499 % ||T1||/||T2|| : 0.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.290245 | | 1 2 | 2 2 | 25 | | -0.117585 | | 1 2 | 6 2 | 29 | | -0.106374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.900740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.066784 Printed all double excitations greater than 0.188520 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159623 4.343565 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159620 4.343495 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.054953274495858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9697 % Double Excitation Contribution : 12.0303 % ||T1||/||T2|| : 2.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.930441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.290687 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187584 Printed all double excitations greater than 0.069370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.661057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1438928845 3.9155245651 2 0.5051128635 13.7448201981 3 0.6545209901 17.8104221342 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.070680883166517 @@ 2 2 -459.709460904161801 @@ 2 3 -459.560052777595217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3151 % Double Excitation Contribution (+/-): 0.1225 % / 2.5624 % ||T1||/||T2|| : 6.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.132596 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6081 % Double Excitation Contribution (+/-): 1.4916 % / 73.9003 % ||T1||/||T2|| : 0.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.423489 | | 1 2 | 2 2 | 25 | | -0.125937 | | 1 2 | 6 2 | 29 | | -0.204782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.099213 Printed all double excitations greater than 0.173657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2653 % Double Excitation Contribution (+/-): 0.5025 % / 3.2322 % ||T1||/||T2|| : 5.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.961962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.075279 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059795 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.126556 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038651 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= 0.654521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143905 3.915852 2 0.505269 13.749064 3 0.654536 17.810835 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.560037597776329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3169 % Double Excitation Contribution (+/-): 0.1225 % / 2.5606 % ||T1||/||T2|| : 6.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.132529 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6053 % Double Excitation Contribution (+/-): 1.4923 % / 73.9023 % ||T1||/||T2|| : 0.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.423372 | | 1 2 | 2 2 | 25 | | -0.126121 | | 1 2 | 6 2 | 29 | | -0.204832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.099208 Printed all double excitations greater than 0.173660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2678 % Double Excitation Contribution (+/-): 0.5013 % / 3.2309 % ||T1||/||T2|| : 5.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.961982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.075365 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059712 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.126471 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038638 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= 0.505269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144255 3.925389 2 0.508587 13.839362 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= 0.508587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144251 3.925260 2 0.508522 13.837594 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.706051541899967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3575 % Double Excitation Contribution (+/-): 0.1218 % / 2.5207 % ||T1||/||T2|| : 6.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.131154 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5670 % Double Excitation Contribution (+/-): 1.5054 % / 73.9276 % ||T1||/||T2|| : 0.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.421070 | | 1 2 | 2 2 | 25 | | -0.130173 | | 1 2 | 6 2 | 29 | | -0.206122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.099130 Printed all double excitations greater than 0.173704 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144984 3.945225 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144984 3.945215 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.069589786176493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4357 % Double Excitation Contribution (+/-): 0.1206 % / 2.4437 % ||T1||/||T2|| : 6.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.128467 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.036828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032027 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.672012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1581679351 4.3039684511 2 0.5570833336 15.1590086280 3 0.6626474403 18.0315540949 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.056405832583550 @@ 3 2 -459.657490434045542 @@ 3 3 -459.551926327318370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4506 % Double Excitation Contribution : 12.5494 % ||T1||/||T2|| : 2.6398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.927581 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298763 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187030 Printed all double excitations greater than 0.070850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1164 % Double Excitation Contribution : 88.8836 % ||T1||/||T2|| : 0.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.291323 | | 1 3 | 2 2 | 27 | | -0.113932 | | 1 3 | 6 2 | 31 | | -0.105859 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.066683 Printed all double excitations greater than 0.188556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7631 % Double Excitation Contribution : 14.2369 % ||T1||/||T2|| : 2.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.919505 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.192850 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.097815 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.228626 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.102380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185217 Printed all double excitations greater than 0.075464 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= 0.662647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158199 4.304807 2 0.557298 15.164837 3 0.662674 18.032270 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.551900032366405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4626 % Double Excitation Contribution : 12.5374 % ||T1||/||T2|| : 2.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.927647 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298577 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187043 Printed all double excitations greater than 0.070816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1190 % Double Excitation Contribution : 88.8810 % ||T1||/||T2|| : 0.3537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.291228 | | 1 3 | 2 2 | 27 | | -0.114247 | | 1 3 | 6 2 | 31 | | -0.105897 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.066690 Printed all double excitations greater than 0.188553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7586 % Double Excitation Contribution : 14.2414 % ||T1||/||T2|| : 2.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.919490 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.193355 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.097792 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.228337 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.102365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.185212 Printed all double excitations greater than 0.075476 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= 0.557298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158534 4.313923 2 0.559587 15.227142 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= 0.559587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158527 4.313741 2 0.559539 15.225838 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.655034487051239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5871 % Double Excitation Contribution : 12.4129 % ||T1||/||T2|| : 2.6563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.928335 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.296650 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.187176 Printed all double excitations greater than 0.070464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1501 % Double Excitation Contribution : 88.8499 % ||T1||/||T2|| : 0.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.290245 | | 1 3 | 2 2 | 27 | | -0.117585 | | 1 3 | 6 2 | 31 | | -0.106374 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.900740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.066784 Printed all double excitations greater than 0.188520 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159623 4.343565 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159620 4.343495 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.054953274495858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9697 % Double Excitation Contribution : 12.0303 % ||T1||/||T2|| : 2.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.930441 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.290687 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187584 Printed all double excitations greater than 0.069370 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.661057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1438928845 3.9155245651 2 0.5051128635 13.7448201981 3 0.6545209901 17.8104221342 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.070680883166517 @@ 3 2 -459.709460904161801 @@ 3 3 -459.560052777595217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3151 % Double Excitation Contribution (+/-): 0.1225 % / 2.5624 % ||T1||/||T2|| : 6.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976359 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.132596 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6081 % Double Excitation Contribution (+/-): 1.4916 % / 73.9003 % ||T1||/||T2|| : 0.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.423489 | | 1 3 | 2 2 | 27 | | -0.125937 | | 1 3 | 6 2 | 31 | | -0.204782 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.099213 Printed all double excitations greater than 0.173657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2653 % Double Excitation Contribution (+/-): 0.5025 % / 3.2322 % ||T1||/||T2|| : 5.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.961962 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.075279 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059795 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.126556 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038651 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= 0.654521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143905 3.915852 2 0.505269 13.749064 3 0.654536 17.810835 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.560037597776329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3169 % Double Excitation Contribution (+/-): 0.1225 % / 2.5606 % ||T1||/||T2|| : 6.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976370 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.132529 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6053 % Double Excitation Contribution (+/-): 1.4923 % / 73.9023 % ||T1||/||T2|| : 0.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.423372 | | 1 3 | 2 2 | 27 | | -0.126121 | | 1 3 | 6 2 | 31 | | -0.204832 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.099208 Printed all double excitations greater than 0.173660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2678 % Double Excitation Contribution (+/-): 0.5013 % / 3.2309 % ||T1||/||T2|| : 5.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.961982 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.075365 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059712 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.126471 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038638 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= 0.505269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144255 3.925389 2 0.508587 13.839362 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= 0.508587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144251 3.925260 2 0.508522 13.837594 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.706051541899967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3575 % Double Excitation Contribution (+/-): 0.1218 % / 2.5207 % ||T1||/||T2|| : 6.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976610 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.131154 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5670 % Double Excitation Contribution (+/-): 1.5054 % / 73.9276 % ||T1||/||T2|| : 0.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.421070 | | 1 3 | 2 2 | 27 | | -0.130173 | | 1 3 | 6 2 | 31 | | -0.206122 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.099130 Printed all double excitations greater than 0.173704 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144984 3.945225 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144984 3.945215 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.069589786176493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4357 % Double Excitation Contribution (+/-): 0.1206 % / 2.4437 % ||T1||/||T2|| : 6.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977071 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.128467 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.036828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032027 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.844480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5324208067 14.4879071321 2 0.8386875287 22.8218485750 3 0.8417202006 22.9043717757 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.682152960975884 @@ 4 2 -459.375886238982048 @@ 4 3 -459.372853567065761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1432 % Double Excitation Contribution : 99.8568 % ||T1||/||T2|| : 0.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.017516 | | 2 3 | 2 2 | 16 | | -0.020188 | | 3 2 | 1 2 | 9 | | -0.017516 | | 3 2 | 2 2 | 10 | | -0.020188 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.007569 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4014 % Double Excitation Contribution : 3.5986 % ||T1||/||T2|| : 5.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694259 | | 3 2 | 1 2 | 9 | | -0.694259 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4332 % Double Excitation Contribution : 3.5668 % ||T1||/||T2|| : 5.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694274 | | 3 2 | 1 2 | 9 | | 0.694274 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038535 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038535 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.038865 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.038865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037772 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= 0.841720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532582 14.492283 2 0.838690 22.821913 3 0.841723 22.904454 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 -459.372850528654567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1434 % Double Excitation Contribution : 99.8566 % ||T1||/||T2|| : 0.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.017537 | | 2 3 | 2 2 | 16 | | -0.020189 | | 3 2 | 1 2 | 9 | | -0.017537 | | 3 2 | 2 2 | 10 | | -0.020189 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.007573 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4014 % Double Excitation Contribution : 3.5986 % ||T1||/||T2|| : 5.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694259 | | 3 2 | 1 2 | 9 | | -0.694259 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4332 % Double Excitation Contribution : 3.5668 % ||T1||/||T2|| : 5.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694274 | | 3 2 | 1 2 | 9 | | 0.694274 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038535 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038535 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.038865 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.038865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037772 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= 0.838690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532757 14.497069 2 0.838693 22.821984 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.375881257698040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1435 % Double Excitation Contribution : 99.8565 % ||T1||/||T2|| : 0.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.017547 | | 2 3 | 2 2 | 16 | | -0.020194 | | 3 2 | 1 2 | 9 | | -0.017547 | | 3 2 | 2 2 | 10 | | -0.020194 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.007576 Printed all double excitations greater than 0.199856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4014 % Double Excitation Contribution : 3.5986 % ||T1||/||T2|| : 5.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694259 | | 3 2 | 1 2 | 9 | | -0.694259 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037940 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547712 14.904006 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547089 14.887046 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547115 14.887760 Converged root to diff. -0.000026 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.667458652848438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1632 % Double Excitation Contribution : 99.8368 % ||T1||/||T2|| : 0.0404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.019470 | | 2 3 | 2 2 | 16 | | -0.020861 | | 3 2 | 1 2 | 9 | | -0.019470 | | 3 2 | 2 2 | 10 | | -0.020861 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.967024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.008080 Printed all double excitations greater than 0.199837 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.843939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4758423652 12.9483294230 2 0.8033359498 21.8598831809 3 0.8411927745 22.8900197829 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.738731402457120 @@ 4 2 -459.411237817818687 @@ 4 3 -459.373380993112903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3932 % Double Excitation Contribution (+/-): 0.1846 % / 99.4222 % ||T1||/||T2|| : 0.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.029247 | | 2 3 | 2 2 | 16 | | 0.033308 | | 3 2 | 1 2 | 9 | | -0.029247 | | 3 2 | 2 2 | 10 | | -0.033308 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.012541 Printed all double excitations greater than 0.199606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.1049 % / 0.7373 % ||T1||/||T2|| : 10.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702935 | | 3 2 | 1 2 | 9 | | 0.702935 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019321 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019237 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019321 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019237 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018769 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8513 % Double Excitation Contribution (+/-): 0.1723 % / 0.9764 % ||T1||/||T2|| : 9.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.702971 | | 3 2 | 1 2 | 9 | | 0.702971 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 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= 0.841193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476008 12.952834 2 0.803338 21.859932 3 0.841195 22.890076 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 -459.373378924919052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3937 % Double Excitation Contribution (+/-): 0.1847 % / 99.4216 % ||T1||/||T2|| : 0.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.029283 | | 2 3 | 2 2 | 16 | | 0.033319 | | 3 2 | 1 2 | 9 | | -0.029283 | | 3 2 | 2 2 | 10 | | -0.033319 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.012550 Printed all double excitations greater than 0.199606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.1049 % / 0.7373 % ||T1||/||T2|| : 10.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702935 | | 3 2 | 1 2 | 9 | | 0.702935 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019321 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019237 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019321 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019237 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018769 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8513 % Double Excitation Contribution (+/-): 0.1723 % / 0.9764 % ||T1||/||T2|| : 9.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.702971 | | 3 2 | 1 2 | 9 | | 0.702971 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 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= 0.803338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478235 13.013429 2 0.803376 21.860964 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.411198115684044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4014 % Double Excitation Contribution (+/-): 0.1860 % / 99.4125 % ||T1||/||T2|| : 0.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.029732 | | 2 3 | 2 2 | 16 | | 0.033499 | | 3 2 | 1 2 | 9 | | -0.029732 | | 3 2 | 2 2 | 10 | | -0.033499 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.012672 Printed all double excitations greater than 0.199598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1586 % Double Excitation Contribution (+/-): 0.1048 % / 0.7366 % ||T1||/||T2|| : 10.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702938 | | 3 2 | 1 2 | 9 | | 0.702938 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019314 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019217 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019314 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019217 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018760 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018345 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493863 13.438708 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493229 13.421444 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493255 13.422147 Converged root to diff. -0.000026 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.721318937861895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4612 % Double Excitation Contribution (+/-): 0.1947 % / 99.3441 % ||T1||/||T2|| : 0.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.033206 | | 2 3 | 2 2 | 16 | | 0.034678 | | 3 2 | 1 2 | 9 | | -0.033206 | | 3 2 | 2 2 | 10 | | -0.034678 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.964725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.013583 Printed all double excitations greater than 0.199538 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0309569686 Total MP2 energy: -460.1923272082 Total CC2 energy: -460.1933116289 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3690316 | 10.04186 | 80993.085 | 97.64 | | ^1A1 | 2 | 0.6958103 | 18.93396 | 152712.703 | 89.43 | | ^1A1 | 3 | 0.7994909 | 21.75525 | 175467.972 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1833495 | 4.98919 | 40240.557 | 99.65 | | ^3A1 | 2 | 0.6405450 | 17.43012 | 140583.386 | 98.66 | | ^3A1 | 3 | 0.7095035 | 19.30657 | 155718.028 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1747234 | 4.75447 | 38347.362 | 95.79 | | ^1B1 | 2 | 0.6704291 | 18.24330 | 147142.175 | 93.82 | | ^1B1 | 3 | 0.8217403 | 22.36069 | 180351.144 | 97.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1534964 | 4.17685 | 33688.556 | 99.02 | | ^3B1 | 2 | 0.6609112 | 17.98431 | 145053.248 | 98.01 | | ^3B1 | 3 | 0.7846113 | 21.35036 | 172202.281 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1747234 | 4.75447 | 38347.362 | 95.79 | | ^1B2 | 2 | 0.6704291 | 18.24330 | 147142.175 | 93.82 | | ^1B2 | 3 | 0.8217403 | 22.36069 | 180351.144 | 97.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1534964 | 4.17685 | 33688.556 | 99.02 | | ^3B2 | 2 | 0.6609112 | 17.98431 | 145053.248 | 98.01 | | ^3B2 | 3 | 0.7846113 | 21.35036 | 172202.281 | 99.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8494894 | 23.11578 | 186441.379 | 98.46 | | ^1A2 | 2 | 0.8503886 | 23.14025 | 186638.724 | 98.26 | | ^1A2 | 3 | 0.9664030 | 26.29716 | 212100.931 | 98.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8114730 | 22.08130 | 178097.727 | 99.61 | | ^3A2 | 2 | 0.8524786 | 23.19712 | 187097.433 | 99.49 | | ^3A2 | 3 | 0.9260251 | 25.19842 | 203239.010 | 99.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8242799789 2 ^1A1 -459.4975013496 3 ^1A1 -459.3938207168 1 ^3A1 -460.0099621591 2 ^3A1 -459.5527665866 3 ^3A1 -459.4838080809 1 ^1B1 -460.0185881878 2 ^1B1 -459.5228825445 3 ^1B1 -459.3715713477 1 ^3B1 -460.0398152708 2 ^3B1 -459.5324003938 3 ^3B1 -459.4087002981 1 ^1B2 -460.0185881878 2 ^1B2 -459.5228825445 3 ^1B2 -459.3715713477 1 ^3B2 -460.0398152708 2 ^3B2 -459.5324003938 3 ^3B2 -459.4087002981 1 ^1A2 -459.3438221945 2 ^1A2 -459.3429230220 3 ^1A2 -459.2269086724 1 ^3A2 -459.3818386694 2 ^3A2 -459.3408329910 3 ^3A2 -459.2672865556 Total SCF energy: -460.0309569686 Total RSTAR energy: -460.1933116289 Total CCSD energy: -460.2109573458 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3674521 | 9.99888 | 80646.409 | 94.85 | | ^1A1 | 2 | 0.5902320 | 16.06103 | 129540.941 | 54.88 | | ^1A1 | 3 | 0.6831372 | 18.58911 | 149931.293 | 10.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1861941 | 5.06660 | 40864.879 | 99.52 | | ^3A1 | 2 | 0.6061456 | 16.49406 | 133033.591 | 95.92 | | ^3A1 | 3 | 0.7091048 | 19.29572 | 155630.522 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1647892 | 4.48414 | 36167.039 | 90.02 | | ^1B1 | 2 | 0.6092610 | 16.57884 | 133717.342 | 14.12 | | ^1B1 | 3 | 0.6720115 | 18.28636 | 147489.482 | 80.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1485241 | 4.04155 | 32597.279 | 97.88 | | ^3B1 | 2 | 0.5598499 | 15.23429 | 122872.848 | 24.95 | | ^3B1 | 3 | 0.6610567 | 17.98827 | 145085.178 | 96.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1647892 | 4.48414 | 36167.039 | 90.02 | | ^1B2 | 2 | 0.6092610 | 16.57884 | 133717.342 | 14.12 | | ^1B2 | 3 | 0.6720115 | 18.28636 | 147489.482 | 80.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1485241 | 4.04155 | 32597.279 | 97.88 | | ^3B2 | 2 | 0.5598499 | 15.23429 | 122872.848 | 24.95 | | ^3B2 | 3 | 0.6610567 | 17.98827 | 145085.178 | 96.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6374351 | 17.34549 | 139900.829 | 0.38 | | ^1A2 | 2 | 0.8412166 | 22.89067 | 184625.709 | 96.71 | | ^1A2 | 3 | 0.8444797 | 22.97946 | 185341.862 | 96.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5818713 | 15.83352 | 127705.993 | 1.08 | | ^3A2 | 2 | 0.8060202 | 21.93293 | 176900.983 | 99.26 | | ^3A2 | 3 | 0.8439385 | 22.96474 | 185223.099 | 99.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8435052682 2 ^1A1 -459.6207253844 3 ^1A1 -459.5278201015 1 ^3A1 -460.0247632541 2 ^3A1 -459.6048116997 3 ^3A1 -459.5018525063 1 ^1B1 -460.0461681886 2 ^1B1 -459.6016963024 3 ^1B1 -459.5389458139 1 ^3B1 -460.0624332138 2 ^3B1 -459.6511074504 3 ^3B1 -459.5499006266 1 ^1B2 -460.0461681886 2 ^1B2 -459.6016963024 3 ^1B2 -459.5389458139 1 ^3B2 -460.0624332138 2 ^3B2 -459.6511074504 3 ^3B2 -459.5499006266 1 ^1A2 -459.5735222618 2 ^1A2 -459.3697407095 3 ^1A2 -459.3664776780 1 ^3A2 -459.6290860243 2 ^3A2 -459.4049371515 3 ^3A2 -459.3670188010 Total SCF energy: -460.0309569686 Total RSTAR energy: -460.2109573458 Total CC3 energy: -460.2145737677 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3635071 | 9.89153 | 79780.577 | 94.05 | | ^1A1 | 2 | 0.5468473 | 14.88047 | 120019.117 | 32.97 | | ^1A1 | 3 | 0.6339424 | 17.25045 | 139134.265 | 20.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1871142 | 5.09164 | 41066.810 | 99.49 | | ^3A1 | 2 | 0.6009979 | 16.35399 | 131903.799 | 95.06 | | ^3A1 | 3 | 0.7078495 | 19.26156 | 155354.996 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1596205 | 4.34349 | 35032.649 | 87.97 | | ^1B1 | 2 | 0.5595393 | 15.22584 | 122804.676 | 11.15 | | ^1B1 | 3 | 0.6626737 | 18.03227 | 145440.072 | 85.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1449840 | 3.94521 | 31820.306 | 97.44 | | ^3B1 | 2 | 0.5085222 | 13.83759 | 111607.727 | 24.57 | | ^3B1 | 3 | 0.6545362 | 17.81084 | 143654.083 | 96.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1596205 | 4.34349 | 35032.649 | 87.97 | | ^1B2 | 2 | 0.5595393 | 15.22584 | 122804.676 | 11.15 | | ^1B2 | 3 | 0.6626737 | 18.03227 | 145440.072 | 85.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1449840 | 3.94521 | 31820.306 | 97.44 | | ^3B2 | 2 | 0.5085222 | 13.83759 | 111607.727 | 24.57 | | ^3B2 | 3 | 0.6545362 | 17.81084 | 143654.083 | 96.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5471151 | 14.88776 | 120077.887 | 0.16 | | ^1A2 | 2 | 0.8386925 | 22.82198 | 184071.728 | 96.40 | | ^1A2 | 3 | 0.8417232 | 22.90445 | 184736.896 | 96.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4932548 | 13.42215 | 108256.921 | 0.46 | | ^3A2 | 2 | 0.8033757 | 21.86096 | 176320.573 | 99.16 | | ^3A2 | 3 | 0.8411948 | 22.89008 | 184620.926 | 98.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8510667071 2 ^1A1 -459.6677264278 3 ^1A1 -459.5806314042 1 ^3A1 -460.0274596098 2 ^3A1 -459.6135758308 3 ^3A1 -459.5067243153 1 ^1B1 -460.0549532745 2 ^1B1 -459.6550344871 3 ^1B1 -459.5519000324 1 ^3B1 -460.0695897862 2 ^3B1 -459.7060515419 3 ^3B1 -459.5600375978 1 ^1B2 -460.0549532745 2 ^1B2 -459.6550344871 3 ^1B2 -459.5519000324 1 ^3B2 -460.0695897862 2 ^3B2 -459.7060515419 3 ^3B2 -459.5600375978 1 ^1A2 -459.6674586528 2 ^1A2 -459.3758812577 3 ^1A2 -459.3728505287 1 ^3A2 -459.7213189379 2 ^3A2 -459.4111981157 3 ^3A2 -459.3733789249 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 412.034 133.237 Date and time (Linux) : Thu Jan 16 08:24:11 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 52 seconds Total wall time used in DALTON: 2 minutes 13 seconds Date and time (Linux) : Thu Jan 16 08:24:11 2020 Host name : nazare094.cluster