************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:36:50 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.55032385 Isotope 1 5 : 0.00000000 0.00000000 -0.94967615 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.391663 0.000000 1.000000 0.000000 IC 4.391663 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 115076.92 MHz ( 3.838553 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 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 0.20453395 0.51987341 1.73411103 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.390174 -7.796950 -1.794735 -0.756209 -0.336197 -0.110835 Huckel EWMO eigenvalues for symmetry : 2 -0.829526 -0.210374 Huckel EWMO eigenvalues for symmetry : 3 -0.829526 -0.210374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:36:50 2019 Host name : nazare063.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 -122.784340124 3.51D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.979965 @ MULPOP B -0.12; F 0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.299517740 1.08D+00 -5.15D-01 5 1 1 0 Virial theorem: -V/T = 1.951959 @ MULPOP B -0.45; F 0.45; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.339644723 2.49D-01 -4.01D-02 5 1 1 0 Virial theorem: -V/T = 1.966993 @ MULPOP B -0.67; F 0.67; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.343636461 5.74D-02 -3.99D-03 5 1 1 0 Virial theorem: -V/T = 1.964584 @ MULPOP B -0.65; F 0.65; ----------------------------------------------------------------------------- @ 5 -123.343947759 1.18D-02 -3.11D-04 5 1 1 0 Virial theorem: -V/T = 1.965004 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 6 -123.343969902 1.79D-03 -2.21D-05 5 1 1 0 Virial theorem: -V/T = 1.964935 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 7 -123.343970467 3.05D-04 -5.65D-07 5 1 1 0 Virial theorem: -V/T = 1.964948 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 8 -123.343970478 3.22D-05 -1.07D-08 5 1 1 0 Virial theorem: -V/T = 1.964945 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 9 -123.343970478 2.38D-06 -1.17D-10 5 1 1 0 Virial theorem: -V/T = 1.964946 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 10 -123.343970478 3.54D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.343970477899 3.54D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.46248534 -7.68911680 -1.95554937 -1.01047742 -0.35121076 0.23515899 0.44844473 0.88280530 0.94001512 1.43257577 1.76273569 2.42978781 3.29330623 3.84873930 5.69923559 8.01720308 2 B1 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540 4.30978455 3 B2 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540 4.30978455 4 A2 0.88280530 3.84873930 E(LUMO) : 0.18712996 au (symmetry 2) - E(HOMO) : -0.35121076 au (symmetry 1) ------------------------------------------ gap : 0.53834072 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.343970477899 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -153.343970477899 @ Final gradient norm: 0.000000354382 Date and time (Linux) : Wed Oct 9 15:36:50 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0010 1.0050 -0.0527 0.0156 0.0425 -0.0710 -0.1933 2 B :s -0.0028 0.0490 0.6054 -0.5731 -0.5453 -0.2659 -1.1081 3 B :s 0.0013 -0.0253 -0.3452 0.3609 -0.3446 1.1993 2.4828 4 B :pz -0.0020 0.0317 0.5008 -0.5744 0.5681 0.1873 1.0475 5 B :pz 0.0012 -0.0154 -0.2511 0.3101 -0.1264 1.0620 -1.0845 6 B :dxx 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454 7 B :dyy 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454 8 B :dzz -0.0002 0.0034 0.0547 -0.0574 0.0340 0.0060 -0.2205 9 F :s 1.0013 -0.0029 0.0096 -0.0161 0.0113 0.0220 0.0362 10 F :s 0.0089 0.0350 1.0058 0.1718 0.1912 -0.1895 0.1370 11 F :s -0.0028 -0.0506 -0.5147 0.5533 -0.0860 -0.8012 -0.5445 12 F :pz -0.0032 -0.0319 -0.2682 1.0122 -0.0704 -0.1054 -0.0823 13 F :pz 0.0017 0.0234 0.1775 -0.2330 0.0691 -0.0731 0.4227 14 F :dxx -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101 15 F :dyy -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101 16 F :dzz -0.0005 0.0056 0.0233 -0.0223 0.0128 0.0013 -0.0179 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.3193 0.9412 -0.2082 0.4821 -1.5817 -0.0000 2 B :s -0.0000 -1.4862 4.3318 0.5327 0.6542 -6.0381 -0.0000 3 B :s 0.0000 0.3234 -2.4413 1.2993 -1.1307 3.5807 0.0000 4 B :pz -0.0000 0.0842 -0.1285 -0.6099 -0.6434 -3.5418 0.0000 5 B :pz 0.0000 -0.4811 -0.5227 0.5565 0.5168 1.5650 -0.0000 6 B :dxx 0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 0.1235 7 B :dyy -0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 -0.1235 8 B :dzz -0.0000 -0.4664 -0.9530 -0.7282 -0.0597 -0.5846 0.0000 9 F :s -0.0000 -0.0302 -0.0713 0.3323 0.6944 0.0730 -0.0000 10 F :s -0.0000 -0.2597 -0.4611 1.4457 2.6636 0.4624 -0.0000 11 F :s 0.0000 1.3203 0.8371 -1.2906 -3.5089 3.4591 0.0000 12 F :pz 0.0000 0.4338 -0.5589 0.7167 -0.7048 -0.9609 0.0000 13 F :pz -0.0000 -0.4318 1.9754 -0.9287 1.4180 -0.3075 -0.0000 14 F :dxx 0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 -0.5097 15 F :dyy -0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 0.5097 16 F :dzz 0.0000 -0.0205 0.0045 0.0438 0.2856 -0.3444 -0.0000 Orbital 15 1 B :s 3.6403 2 B :s 11.8263 3 B :s -6.8854 4 B :pz 5.0705 5 B :pz -2.5329 6 B :dxx -0.3051 7 B :dyy -0.3051 8 B :dzz 0.2328 9 F :s 0.2980 10 F :s 1.0167 11 F :s -6.9424 12 F :pz 0.7781 13 F :pz 2.2987 14 F :dxx 0.2866 15 F :dyy 0.2866 16 F :dzz -0.5796 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769 2 B :px 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030 3 B :dxz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675 4 F :px -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720 5 F :px 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505 6 F :dxz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769 2 B :py 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030 3 B :dyz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675 4 F :py -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720 5 F :py 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505 6 F :dyz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9900 -0.2469 2 F :dxy -0.0451 1.0194 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:36:50 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4625 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6891 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -123.5739735177061362 Iter. 1: Coupled cluster CC2 energy : -123.5738804466487437 Iter. 2: Coupled cluster CC2 energy : -123.5752364936305980 Iter. 3: Coupled cluster CC2 energy : -123.5754369311882499 Iter. 4: Coupled cluster CC2 energy : -123.5754161931622406 Iter. 5: Coupled cluster CC2 energy : -123.5754148592179718 Iter. 6: Coupled cluster CC2 energy : -123.5754154367377282 Iter. 7: Coupled cluster CC2 energy : -123.5754154272414524 CC2 energy converged to within 0.10D-07 is -123.575415427241 Final 2-norm of the CC vector function: 5.66089447D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.3439704779 Total MP2 energy: -123.5739735177 Total CC2 energy: -123.5754154272 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 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 0.3536224916 9.6225574832 2 0.5580110174 15.1842521885 3 0.7941608568 21.6102162002 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.221792935678010 @@ 1 2 -123.017404409819477 @@ 1 3 -122.781254570392164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8253 % Double Excitation Contribution : 2.1747 % ||T1||/||T2|| : 6.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.052002 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.092981 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.032646 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.041691 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.041691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197813 Printed all double excitations greater than 0.029494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution : 1.4930 % ||T1||/||T2|| : 8.1228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.986721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.055161 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.036635 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.039152 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.028941 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.036627 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.039150 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.028941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4812 % Double Excitation Contribution : 3.5188 % ||T1||/||T2|| : 5.2363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.672855 | | 3 3 | 1 1 | 39 | | -0.672881 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.048827 | | 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | 0.041418 | | 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | -0.041417 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.048827 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.046540 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.046540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037517 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245177899 8.8305782628 2 0.4471189117 12.1667244936 3 0.7492339232 20.3876921462 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.250897637383616 @@ 1 2 -123.128296515550204 @@ 1 3 -122.826181504081262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5609 % Double Excitation Contribution (+/-): 0.0879 % / 0.3512 % ||T1||/||T2|| : 15.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.991214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032794 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.022758 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.020014 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.020014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.013253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8335 % Double Excitation Contribution (+/-): 0.0285 % / 0.1380 % ||T1||/||T2|| : 24.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.993249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.011070 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.010413 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.013912 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.013914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199833 Printed all double excitations greater than 0.008161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0388 % Double Excitation Contribution (+/-): 0.4130 % / 0.5483 % ||T1||/||T2|| : 10.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.649500 | | 2 2 | 2 1 | 35 | | -0.211597 | | 3 3 | 1 1 | 39 | | 0.649271 | | 3 3 | 2 1 | 40 | | -0.211532 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021743 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.033039 | | 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019609 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086103964 8.3977160682 2 0.5845174938 15.9055301023 3 0.7799943263 21.2247252949 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.266805030819270 @@ 2 2 -122.990897933401101 @@ 2 3 -122.795421100926916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6476 % Double Excitation Contribution : 2.3524 % ||T1||/||T2|| : 6.4428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.054872 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087652 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.034358 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.052645 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.034358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8788 % Double Excitation Contribution : 2.1212 % ||T1||/||T2|| : 6.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.983895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.031490 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.092836 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.039160 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.031828 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.031828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7559 % Double Excitation Contribution : 4.2441 % ||T1||/||T2|| : 4.7500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.952827 | | 2 1 | 2 2 | 7 | | -0.203248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.045050 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.068611 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | 0.045012 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.059951 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.078798 | | 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | 0.047101 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | 0.060924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041202 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 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 0.2185233657 5.9463232638 2 0.5147608607 14.0073555564 3 0.7652446254 20.8233655162 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.356892061507523 @@ 2 2 -123.060654566553097 @@ 2 3 -122.810170801847107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7350 % Double Excitation Contribution (+/-): 0.0455 % / 0.2195 % ||T1||/||T2|| : 19.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958127 | | 2 1 | 2 3 | 12 | | -0.277005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011190 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023570 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012433 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010472 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.012277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7639 % Double Excitation Contribution (+/-): 0.0471 % / 0.1890 % ||T1||/||T2|| : 20.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.271996 | | 2 1 | 2 3 | 12 | | 0.960302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.011786 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010232 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.013431 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.015034 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.013619 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.012252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199764 Printed all double excitations greater than 0.009717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5060 % Double Excitation Contribution (+/-): 0.5033 % / 0.9907 % ||T1||/||T2|| : 8.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.950874 | | 2 1 | 2 2 | 7 | | -0.256105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.029178 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.033640 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.027241 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029448 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.030931 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | 0.031609 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | -0.029583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086103964 8.3977160682 2 0.5845174938 15.9055301023 3 0.7799943263 21.2247252949 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.266805030819285 @@ 3 2 -122.990897933401087 @@ 3 3 -122.795421100926916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6476 % Double Excitation Contribution : 2.3524 % ||T1||/||T2|| : 6.4428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.054872 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087652 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.034358 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.052645 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.034358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8788 % Double Excitation Contribution : 2.1212 % ||T1||/||T2|| : 6.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.983895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.031490 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.092836 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.039160 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.031828 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.031828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7559 % Double Excitation Contribution : 4.2441 % ||T1||/||T2|| : 4.7500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.952827 | | 3 1 | 2 2 | 7 | | -0.203248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.045050 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.078798 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | 0.047101 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.060924 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.068611 | | 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | 0.045012 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | 0.059951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041202 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 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 0.2185233657 5.9463232638 2 0.5147608607 14.0073555564 3 0.7652446254 20.8233655162 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.356892061507523 @@ 3 2 -123.060654566553083 @@ 3 3 -122.810170801847107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7350 % Double Excitation Contribution (+/-): 0.0455 % / 0.2195 % ||T1||/||T2|| : 19.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958127 | | 3 1 | 2 3 | 12 | | -0.277005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011190 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023570 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012433 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012277 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7639 % Double Excitation Contribution (+/-): 0.0471 % / 0.1890 % ||T1||/||T2|| : 20.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.271996 | | 3 1 | 2 3 | 12 | | 0.960302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.011786 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010232 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.013431 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.015034 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.013619 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.012252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199764 Printed all double excitations greater than 0.009717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5060 % Double Excitation Contribution (+/-): 0.5033 % / 0.9907 % ||T1||/||T2|| : 8.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.950874 | | 3 1 | 2 2 | 7 | | -0.256105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030931 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.031609 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029583 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.033640 | | 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | -0.029448 | | 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | -0.027241 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.029178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7938297465 21.6012062303 2 0.7941611547 21.6102243053 3 0.8778041760 23.8862666937 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.781585680704922 @@ 4 2 -122.781254272537552 @@ 4 3 -122.697611251262856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6372 % Double Excitation Contribution : 3.3628 % ||T1||/||T2|| : 5.3607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.672026 | | 3 2 | 1 1 | 7 | | 0.672026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.044370 | | 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | -0.039449 | | 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | 0.039449 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.044370 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.044370 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.044370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5296 % Double Excitation Contribution : 4.4704 % ||T1||/||T2|| : 4.6227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.669544 | | 3 2 | 1 1 | 7 | | 0.669544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.092619 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.051089 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.046089 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.046089 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.051089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9423 % Double Excitation Contribution : 10.0577 % ||T1||/||T2|| : 2.9904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.943413 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.281509 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.068006 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.068006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.189676 Printed all double excitations greater than 0.063428 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7685285406 20.9127253945 2 0.7917787664 21.5453962228 3 0.8456479046 23.0112500390 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.806886886645955 @@ 4 2 -122.783636660802941 @@ 4 3 -122.729767522621572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0360 % Double Excitation Contribution (+/-): 0.2849 % / 0.6791 % ||T1||/||T2|| : 10.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.639143 | | 3 2 | 1 1 | 7 | | 0.639143 | | 4 1 | 1 3 | 5 | | 0.301136 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.019785 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.019785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6362 % Double Excitation Contribution (+/-): 0.3382 % / 1.0256 % ||T1||/||T2|| : 8.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678518 | | 3 2 | 1 1 | 7 | | -0.678518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.039482 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024902 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.024902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7006 % Double Excitation Contribution (+/-): 0.0517 % / 0.2477 % ||T1||/||T2|| : 18.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.209447 | | 3 2 | 1 1 | 7 | | 0.209447 | | 4 1 | 1 3 | 5 | | -0.952569 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.014144 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.014144 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013324 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.014903 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.014018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010943 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -123.5754154272414524 Iter. 1: Coupled cluster CCSD energy : -123.5829157955420783 Iter. 2: Coupled cluster CCSD energy : -123.5878879489114581 Iter. 3: Coupled cluster CCSD energy : -123.5877384459313504 Iter. 4: Coupled cluster CCSD energy : -123.5877361545425117 Iter. 5: Coupled cluster CCSD energy : -123.5877344688461221 Iter. 6: Coupled cluster CCSD energy : -123.5877296322568384 Iter. 7: Coupled cluster CCSD energy : -123.5877297421811676 Iter. 8: Coupled cluster CCSD energy : -123.5877297763597369 Iter. 9: Coupled cluster CCSD energy : -123.5877297761249878 CCSD energy converged to within 0.10D-07 is -123.587729776125 Final 2-norm of the CC vector function: 7.57702088D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5754154272 Total CCSD energy: -123.5877297761 +--------------------------------------------+ ! 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: 1937 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 0.3525301511 9.5928333877 2 0.5523831503 15.0311101352 3 0.6319382368 17.1959141579 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.235199625006544 @@ 1 2 -123.035346625779582 @@ 1 3 -122.955791539347913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0352 % Double Excitation Contribution : 3.9648 % ||T1||/||T2|| : 4.9216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.060187 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.131174 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061634 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053863 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1462 % Double Excitation Contribution : 3.8538 % ||T1||/||T2|| : 4.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.974535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.091649 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.062840 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.059204 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.062743 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.062840 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.059204 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.062743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7512 % Double Excitation Contribution : 83.2488 % ||T1||/||T2|| : 0.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.333625 | | 2 2 | 1 1 | 34 | | -0.160676 | | 3 3 | 1 1 | 39 | | 0.160676 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.496368 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.402848 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.496368 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.402848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.081857 Printed all double excitations greater than 0.182482 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3259285862 8.8689679842 2 0.4516444831 12.2898715568 3 0.7465618251 20.3149806595 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.261801189920902 @@ 1 2 -123.136085292993087 @@ 1 3 -122.841167951018505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2126 % Double Excitation Contribution (+/-): 0.0987 % / 0.6887 % ||T1||/||T2|| : 11.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048949 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033631 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026825 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5746 % Double Excitation Contribution (+/-): 0.0331 % / 0.3922 % ||T1||/||T2|| : 15.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.020356 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016383 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.030361 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.030361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199574 Printed all double excitations greater than 0.013044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5120 % Double Excitation Contribution (+/-): 0.4380 % / 1.0501 % ||T1||/||T2|| : 8.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.648271 | | 2 2 | 2 1 | 35 | | -0.216946 | | 3 3 | 1 1 | 39 | | 0.648171 | | 3 3 | 2 1 | 40 | | -0.216915 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.028568 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.039179 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.039171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024397 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3056307700 8.3166363086 2 0.5761102273 15.6767567437 3 0.7656041100 20.8331475899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.282099006134260 @@ 2 2 -123.011619548776054 @@ 2 3 -122.822125666125970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3164 % Double Excitation Contribution : 4.6836 % ||T1||/||T2|| : 4.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.073446 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.134175 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.044730 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.082895 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3822 % Double Excitation Contribution : 7.6178 % ||T1||/||T2|| : 3.4824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.956306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.203813 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.109669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.192231 Printed all double excitations greater than 0.055201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0265 % Double Excitation Contribution : 91.9735 % ||T1||/||T2|| : 0.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.258484 | | 2 1 | 3 3 | 13 | | -0.065507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.815101 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.465209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.056662 Printed all double excitations greater than 0.191806 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2225448179 6.0557525432 2 0.5171822567 14.0732450938 3 0.7485451546 20.3689497991 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.365184958248264 @@ 2 2 -123.070547519418810 @@ 2 3 -122.839184621568634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5168 % Double Excitation Contribution (+/-): 0.0471 % / 0.4360 % ||T1||/||T2|| : 14.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958215 | | 2 1 | 2 3 | 12 | | -0.272759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018363 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.037187 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.021640 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4073 % Double Excitation Contribution (+/-): 0.0636 % / 0.5291 % ||T1||/||T2|| : 12.9509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.264237 | | 2 1 | 2 3 | 12 | | 0.960709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022192 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.016436 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021974 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.033275 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025676 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3017 % Double Excitation Contribution (+/-): 0.2828 % / 70.4155 % ||T1||/||T2|| : 0.6438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.460352 | | 2 1 | 1 2 | 6 | | -0.259421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.742620 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.353183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.108262 Printed all double excitations greater than 0.168165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3056307700 8.3166363086 2 0.5761102273 15.6767567437 3 0.7656041100 20.8331475899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.282099006134260 @@ 3 2 -123.011619548776054 @@ 3 3 -122.822125666125956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3164 % Double Excitation Contribution : 4.6836 % ||T1||/||T2|| : 4.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.073446 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.134175 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.044730 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.082895 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3822 % Double Excitation Contribution : 7.6178 % ||T1||/||T2|| : 3.4824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.956306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.203813 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.109669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.192231 Printed all double excitations greater than 0.055201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0265 % Double Excitation Contribution : 91.9735 % ||T1||/||T2|| : 0.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.258484 | | 3 1 | 3 3 | 13 | | -0.065507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.815101 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.465209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.056662 Printed all double excitations greater than 0.191806 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2225448179 6.0557525432 2 0.5171822567 14.0732450938 3 0.7485451546 20.3689497991 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.365184958248264 @@ 3 2 -123.070547519418810 @@ 3 3 -122.839184621568634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5168 % Double Excitation Contribution (+/-): 0.0471 % / 0.4360 % ||T1||/||T2|| : 14.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958215 | | 3 1 | 2 3 | 12 | | -0.272759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018363 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.037187 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.021640 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4073 % Double Excitation Contribution (+/-): 0.0636 % / 0.5291 % ||T1||/||T2|| : 12.9509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.264237 | | 3 1 | 2 3 | 12 | | 0.960709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022192 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.016436 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021974 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.033275 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025676 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3017 % Double Excitation Contribution (+/-): 0.2828 % / 70.4155 % ||T1||/||T2|| : 0.6438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.460352 | | 3 1 | 1 2 | 6 | | -0.259421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.742620 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.353183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.108262 Printed all double excitations greater than 0.168165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.6319383144 17.1959162696 2 0.7895331538 21.4842899956 3 0.8037369163 21.8707940339 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.955791461745520 @@ 4 2 -122.798196622285616 @@ 4 3 -122.783992859798886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2102 % Double Excitation Contribution : 88.7898 % ||T1||/||T2|| : 0.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.131439 | | 3 2 | 1 1 | 7 | | -0.131439 | | 4 1 | 1 3 | 5 | | 0.272921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.812110 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.329553 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.329553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.066963 Printed all double excitations greater than 0.188457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6837 % Double Excitation Contribution : 12.3163 % ||T1||/||T2|| : 2.6682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.641144 | | 3 2 | 1 1 | 7 | | 0.641144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.205089 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.205089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.187279 Printed all double excitations greater than 0.070189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2497 % Double Excitation Contribution : 7.7503 % ||T1||/||T2|| : 3.4500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.649590 | | 3 2 | 1 1 | 7 | | 0.649590 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.182468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055679 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.6233621475 16.9625468986 2 0.7672017154 20.8766206432 3 0.8014363071 21.8081912732 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.964367628587638 @@ 4 2 -122.820528060764957 @@ 4 3 -122.786293468992625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0465 % Double Excitation Contribution (+/-): 0.3378 % / 85.6157 % ||T1||/||T2|| : 0.4043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.255305 | | 3 2 | 1 1 | 7 | | 0.255305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.809310 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.307515 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.307515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.074957 Printed all double excitations greater than 0.185422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2122 % Double Excitation Contribution (+/-): 0.3052 % / 1.4826 % ||T1||/||T2|| : 7.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.642929 | | 3 2 | 1 1 | 7 | | 0.642929 | | 4 1 | 1 3 | 5 | | 0.263816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.055136 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.055136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1816 % Double Excitation Contribution (+/-): 0.3105 % / 2.5079 % ||T1||/||T2|| : 5.8721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.668353 | | 3 2 | 1 1 | 7 | | -0.668353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.118349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033576 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -123.5877297761249878 Iter. 1: Coupled cluster CC3 energy : -123.5916455849792897 Iter. 2: Coupled cluster CC3 energy : -123.5916627775471852 Iter. 3: Coupled cluster CC3 energy : -123.5918342024303058 Iter. 4: Coupled cluster CC3 energy : -123.5918474984589039 Iter. 5: Coupled cluster CC3 energy : -123.5918452744659817 Iter. 6: Coupled cluster CC3 energy : -123.5918449917186734 Iter. 7: Coupled cluster CC3 energy : -123.5918449967158637 CC3 energy converged to within 0.10D-07 is -123.591844996716 Final 2-norm of the CC vector function: 2.72019960D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5877297761 Total CC3 energy: -123.5918449967 +--------------------------------------------+ ! 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: 1937 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= 0.631938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3506687347 9.5421816703 2 0.5507753779 14.9873604221 3 0.6006801221 16.3453375891 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.241176262017134 @@ 1 2 -123.041069618791283 @@ 1 3 -122.991164874638599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5335 % Double Excitation Contribution : 4.4665 % ||T1||/||T2|| : 4.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.068123 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137056 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062401 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058833 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7095 % Double Excitation Contribution : 4.2905 % ||T1||/||T2|| : 4.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.972624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092137 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.072380 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.060292 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065269 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.072380 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.060292 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0168 % Double Excitation Contribution : 86.9832 % ||T1||/||T2|| : 0.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.298621 | | 2 2 | 1 1 | 34 | | -0.136840 | | 3 3 | 1 1 | 39 | | 0.136840 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.515034 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.403035 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.515034 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.403035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.072158 Printed all double excitations greater than 0.186530 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= 0.600680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350708 9.543239 2 0.550799 14.988009 3 0.600990 16.353779 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= 0.600990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350707 9.543231 2 0.550799 14.988004 3 0.600988 16.353708 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.990857281926424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5384 % Double Excitation Contribution : 4.4616 % ||T1||/||T2|| : 4.6275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.068038 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.136989 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062409 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058793 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7125 % Double Excitation Contribution : 4.2875 % ||T1||/||T2|| : 4.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.972637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092133 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.072338 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.060259 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065263 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.072338 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.060259 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0378 % Double Excitation Contribution : 86.9622 % ||T1||/||T2|| : 0.3872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.298897 | | 2 2 | 1 1 | 34 | | -0.136914 | | 3 3 | 1 1 | 39 | | 0.136914 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514843 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.403152 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514843 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.403152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.072216 Printed all double excitations greater than 0.186507 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= 0.550799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350768 9.544880 2 0.550840 14.989109 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.041005351164628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5467 % Double Excitation Contribution : 4.4533 % ||T1||/||T2|| : 4.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.067891 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.136881 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062414 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058722 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7195 % Double Excitation Contribution : 4.2805 % ||T1||/||T2|| : 4.7288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.972670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092116 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.072231 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.060196 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065236 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.072231 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.060196 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195673 Printed all double excitations greater than 0.041379 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350987 9.550854 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350987 9.550849 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.240857728190235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5775 % Double Excitation Contribution : 4.4225 % ||T1||/||T2|| : 4.6489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.067345 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.136500 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062389 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058452 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042059 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.746562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3239911841 8.8162485915 2 0.4519796270 12.2989912855 3 0.7482634264 20.3612835861 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.267853812605594 @@ 1 2 -123.139865369711885 @@ 1 3 -122.843581570314143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.1116 % / 0.7691 % ||T1||/||T2|| : 10.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050926 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034330 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029265 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5246 % Double Excitation Contribution (+/-): 0.0376 % / 0.4378 % ||T1||/||T2|| : 14.4696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.022050 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016594 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031963 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0395 % Double Excitation Contribution (+/-): 0.5832 % / 1.3774 % ||T1||/||T2|| : 7.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.647238 | | 2 2 | 2 1 | 35 | | -0.217071 | | 3 3 | 1 1 | 39 | | 0.647192 | | 3 3 | 2 1 | 40 | | -0.217057 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.034806 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.048490 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.048484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028004 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= 0.748263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323990 8.816208 2 0.451980 12.298989 3 0.748266 20.361366 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.843578524441057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.1116 % / 0.7691 % ||T1||/||T2|| : 10.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050926 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034330 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029265 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5246 % Double Excitation Contribution (+/-): 0.0376 % / 0.4378 % ||T1||/||T2|| : 14.4696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.022050 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016594 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031963 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0395 % Double Excitation Contribution (+/-): 0.5832 % / 1.3774 % ||T1||/||T2|| : 7.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.647238 | | 2 2 | 2 1 | 35 | | -0.217071 | | 3 3 | 1 1 | 39 | | 0.647192 | | 3 3 | 2 1 | 40 | | -0.217057 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.034806 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.048490 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.048484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028004 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= 0.451980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324347 8.825925 2 0.452039 12.300614 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.139805722571609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1272 % Double Excitation Contribution (+/-): 0.1106 % / 0.7622 % ||T1||/||T2|| : 10.6569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050727 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034282 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029074 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5285 % Double Excitation Contribution (+/-): 0.0372 % / 0.4343 % ||T1||/||T2|| : 14.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021897 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016582 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031862 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013733 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324481 8.829565 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324480 8.829563 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 -123.267364514995862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1299 % Double Excitation Contribution (+/-): 0.1102 % / 0.7599 % ||T1||/||T2|| : 10.6737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050657 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034266 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029010 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018656 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.765604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3040863957 8.2746117458 2 0.5739774978 15.6187222216 3 0.7238026914 19.6956731289 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.287758601037666 @@ 2 2 -123.017867498875503 @@ 2 3 -122.868042305277271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8790 % Double Excitation Contribution : 5.1210 % ||T1||/||T2|| : 4.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082447 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138557 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045424 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083996 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3822 % Double Excitation Contribution : 8.6178 % ||T1||/||T2|| : 3.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.951300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219960 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.115185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191188 Printed all double excitations greater than 0.058712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1504 % Double Excitation Contribution : 95.8496 % ||T1||/||T2|| : 0.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.178354 | | 2 1 | 1 3 | 11 | | -0.055095 | | 2 1 | 3 3 | 13 | | -0.061797 | | 2 1 | 4 3 | 14 | | -0.042334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852566 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.446489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.040745 Printed all double excitations greater than 0.195806 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= 0.723803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304131 8.275828 2 0.574029 15.620126 3 0.724448 19.713224 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= 0.724448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304130 8.275811 2 0.574028 15.620106 3 0.724438 19.712960 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.867407042225111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8852 % Double Excitation Contribution : 5.1148 % ||T1||/||T2|| : 4.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082297 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138499 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045412 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083988 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194818 Printed all double excitations greater than 0.045232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.951349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219819 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.115160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1713 % Double Excitation Contribution : 95.8287 % ||T1||/||T2|| : 0.2086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.178848 | | 2 1 | 1 3 | 11 | | -0.055112 | | 2 1 | 3 3 | 13 | | -0.061885 | | 2 1 | 4 3 | 14 | | -0.042360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852077 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.447052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.040848 Printed all double excitations greater than 0.195784 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= 0.574028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304279 8.279862 2 0.574201 15.624792 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= 0.574201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304279 8.279858 2 0.574200 15.624787 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.017644626654658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9071 % Double Excitation Contribution : 5.0929 % ||T1||/||T2|| : 4.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081818 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138287 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045369 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083961 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4444 % Double Excitation Contribution : 8.5556 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.951617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.218976 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.114906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058500 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304516 8.286305 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304516 8.286300 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.287329058384799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9404 % Double Excitation Contribution : 5.0596 % ||T1||/||T2|| : 4.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081053 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137990 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045315 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083919 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.748545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2219501146 6.0395698444 2 0.5159786925 14.0404944459 3 0.7068518527 19.2344173432 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.369894882095920 @@ 2 2 -123.075866304209427 @@ 2 3 -122.884993144019489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4703 % Double Excitation Contribution (+/-): 0.0515 % / 0.4782 % ||T1||/||T2|| : 13.7040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958257 | | 2 1 | 2 3 | 12 | | -0.271863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020716 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038246 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022085 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3300 % Double Excitation Contribution (+/-): 0.0747 % / 0.5953 % ||T1||/||T2|| : 12.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.264745 | | 2 1 | 2 3 | 12 | | 0.960213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023175 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024326 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.036256 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026107 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0900 % Double Excitation Contribution (+/-): 0.3112 % / 86.5988 % ||T1||/||T2|| : 0.3881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.338454 | | 2 1 | 1 2 | 6 | | -0.090305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.841383 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.362729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.072360 Printed all double excitations greater than 0.186451 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= 0.706852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221973 6.040202 2 0.516004 14.041179 3 0.707499 19.252015 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= 0.707499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221973 6.040193 2 0.516003 14.041169 3 0.707490 19.251773 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.884355349038088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4705 % Double Excitation Contribution (+/-): 0.0515 % / 0.4780 % ||T1||/||T2|| : 13.7058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958257 | | 2 1 | 2 3 | 12 | | -0.271867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020685 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038245 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022086 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3302 % Double Excitation Contribution (+/-): 0.0747 % / 0.5951 % ||T1||/||T2|| : 12.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.264714 | | 2 1 | 2 3 | 12 | | 0.960222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023171 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024325 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.036230 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026108 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1955 % Double Excitation Contribution (+/-): 0.3106 % / 86.4939 % ||T1||/||T2|| : 0.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.339788 | | 2 1 | 1 2 | 6 | | -0.091027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.840548 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.363154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.072651 Printed all double excitations greater than 0.186338 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= 0.516003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222112 6.043985 2 0.516165 14.045564 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= 0.516165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222112 6.043982 2 0.516165 14.045561 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.075680099480891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4731 % Double Excitation Contribution (+/-): 0.0512 % / 0.4757 % ||T1||/||T2|| : 13.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958253 | | 2 1 | 2 3 | 12 | | -0.271924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020581 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038172 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022083 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3350 % Double Excitation Contribution (+/-): 0.0739 % / 0.5911 % ||T1||/||T2|| : 12.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.264670 | | 2 1 | 2 3 | 12 | | 0.960257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023103 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024169 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.036108 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026073 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016309 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222293 6.048894 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222293 6.048892 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 -123.369552290644918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4766 % Double Excitation Contribution (+/-): 0.0509 % / 0.4725 % ||T1||/||T2|| : 13.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958270 | | 2 1 | 2 3 | 12 | | -0.271918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020413 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038077 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022073 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014470 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.765604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3040863957 8.2746117458 2 0.5739774978 15.6187222216 3 0.7238026914 19.6956731289 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.287758601037666 @@ 3 2 -123.017867498875489 @@ 3 3 -122.868042305277271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8790 % Double Excitation Contribution : 5.1210 % ||T1||/||T2|| : 4.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082447 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138557 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045424 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083996 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3822 % Double Excitation Contribution : 8.6178 % ||T1||/||T2|| : 3.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.951300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219960 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.115185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191188 Printed all double excitations greater than 0.058712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1504 % Double Excitation Contribution : 95.8496 % ||T1||/||T2|| : 0.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.178354 | | 3 1 | 1 3 | 11 | | -0.055095 | | 3 1 | 3 3 | 13 | | -0.061797 | | 3 1 | 4 3 | 14 | | -0.042334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852566 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.446489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.040745 Printed all double excitations greater than 0.195806 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= 0.723803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304131 8.275828 2 0.574029 15.620126 3 0.724448 19.713224 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= 0.724448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304130 8.275811 2 0.574028 15.620106 3 0.724438 19.712960 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.867407042225111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8852 % Double Excitation Contribution : 5.1148 % ||T1||/||T2|| : 4.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082297 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138499 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045412 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083988 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194818 Printed all double excitations greater than 0.045232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.951349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219819 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.115160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1713 % Double Excitation Contribution : 95.8287 % ||T1||/||T2|| : 0.2086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.178848 | | 3 1 | 1 3 | 11 | | -0.055112 | | 3 1 | 3 3 | 13 | | -0.061885 | | 3 1 | 4 3 | 14 | | -0.042360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852077 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.447052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.040848 Printed all double excitations greater than 0.195784 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= 0.574028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304279 8.279862 2 0.574201 15.624792 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= 0.574201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304279 8.279858 2 0.574200 15.624787 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.017644626654658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9071 % Double Excitation Contribution : 5.0929 % ||T1||/||T2|| : 4.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081818 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138287 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045369 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083961 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4444 % Double Excitation Contribution : 8.5556 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.951617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.218976 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.114906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058500 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304516 8.286305 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304516 8.286300 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.287329058384799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9404 % Double Excitation Contribution : 5.0596 % ||T1||/||T2|| : 4.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081053 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137990 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045315 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083919 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044987 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.748545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2219501146 6.0395698444 2 0.5159786925 14.0404944459 3 0.7068518527 19.2344173432 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.369894882095906 @@ 3 2 -123.075866304209427 @@ 3 3 -122.884993144019489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4703 % Double Excitation Contribution (+/-): 0.0515 % / 0.4782 % ||T1||/||T2|| : 13.7040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958257 | | 3 1 | 2 3 | 12 | | -0.271863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020716 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038246 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022085 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3300 % Double Excitation Contribution (+/-): 0.0747 % / 0.5953 % ||T1||/||T2|| : 12.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.264745 | | 3 1 | 2 3 | 12 | | 0.960213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023175 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024326 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.036256 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026107 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0900 % Double Excitation Contribution (+/-): 0.3112 % / 86.5988 % ||T1||/||T2|| : 0.3881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.338454 | | 3 1 | 1 2 | 6 | | -0.090305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.841383 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.362729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.072360 Printed all double excitations greater than 0.186451 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= 0.706852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221973 6.040202 2 0.516004 14.041179 3 0.707499 19.252015 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= 0.707499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221973 6.040193 2 0.516003 14.041169 3 0.707490 19.251773 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.884355349038088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4705 % Double Excitation Contribution (+/-): 0.0515 % / 0.4780 % ||T1||/||T2|| : 13.7058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958257 | | 3 1 | 2 3 | 12 | | -0.271867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020685 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038245 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022086 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3302 % Double Excitation Contribution (+/-): 0.0747 % / 0.5951 % ||T1||/||T2|| : 12.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.264714 | | 3 1 | 2 3 | 12 | | 0.960222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023171 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024325 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.036230 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026108 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1955 % Double Excitation Contribution (+/-): 0.3106 % / 86.4939 % ||T1||/||T2|| : 0.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.339788 | | 3 1 | 1 2 | 6 | | -0.091027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.840548 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.363154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.072651 Printed all double excitations greater than 0.186338 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= 0.516003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222112 6.043985 2 0.516165 14.045564 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= 0.516165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222112 6.043982 2 0.516165 14.045561 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.075680099480891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4731 % Double Excitation Contribution (+/-): 0.0512 % / 0.4757 % ||T1||/||T2|| : 13.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958253 | | 3 1 | 2 3 | 12 | | -0.271924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020581 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038172 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022083 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3350 % Double Excitation Contribution (+/-): 0.0739 % / 0.5911 % ||T1||/||T2|| : 12.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.264670 | | 3 1 | 2 3 | 12 | | 0.960257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023103 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024169 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.036108 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026073 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016309 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222293 6.048894 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222293 6.048892 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 -123.369552290644918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4766 % Double Excitation Contribution (+/-): 0.0509 % / 0.4725 % ||T1||/||T2|| : 13.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958270 | | 3 1 | 2 3 | 12 | | -0.271918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020413 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038077 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022073 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014470 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.803737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5988361929 16.2951617233 2 0.7873597732 21.4251492988 3 0.8039016769 21.8752773972 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.993008803835821 @@ 4 2 -122.804485223561130 @@ 4 3 -122.787943319814701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3771 % Double Excitation Contribution : 91.6229 % ||T1||/||T2|| : 0.3024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.109849 | | 3 2 | 1 1 | 7 | | -0.109849 | | 4 1 | 1 3 | 5 | | 0.239476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.833448 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.324834 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.324834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.057886 Printed all double excitations greater than 0.191440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9490 % Double Excitation Contribution : 24.0510 % ||T1||/||T2|| : 1.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.598439 | | 3 2 | 1 1 | 7 | | 0.598439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.313287 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.313287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.174297 Printed all double excitations greater than 0.098084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9476 % Double Excitation Contribution : 8.0524 % ||T1||/||T2|| : 3.3791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.650458 | | 3 2 | 1 1 | 7 | | 0.650458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.166719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191779 Printed all double excitations greater than 0.056754 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= 0.803902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598834 16.295111 2 0.787360 21.425144 3 0.803902 21.875279 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.787943263064136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3771 % Double Excitation Contribution : 91.6229 % ||T1||/||T2|| : 0.3024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.109848 | | 3 2 | 1 1 | 7 | | -0.109848 | | 4 1 | 1 3 | 5 | | 0.239476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.833448 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.324834 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.324834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.057886 Printed all double excitations greater than 0.191440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9490 % Double Excitation Contribution : 24.0510 % ||T1||/||T2|| : 1.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.598439 | | 3 2 | 1 1 | 7 | | 0.598439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.313287 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.313287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.174297 Printed all double excitations greater than 0.098084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9476 % Double Excitation Contribution : 8.0524 % ||T1||/||T2|| : 3.3792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.650458 | | 3 2 | 1 1 | 7 | | 0.650458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.166718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191779 Printed all double excitations greater than 0.056753 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= 0.787360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599023 16.300243 2 0.787389 21.425943 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.804456070807916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3834 % Double Excitation Contribution : 91.6166 % ||T1||/||T2|| : 0.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.109887 | | 3 2 | 1 1 | 7 | | -0.109887 | | 4 1 | 1 3 | 5 | | 0.239571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.833381 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.324874 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.324874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.057908 Printed all double excitations greater than 0.191433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9601 % Double Excitation Contribution : 24.0399 % ||T1||/||T2|| : 1.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.598489 | | 3 2 | 1 1 | 7 | | 0.598489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.313238 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.313238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.174310 Printed all double excitations greater than 0.098061 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601014 16.354422 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600994 16.353890 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.990850569944328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5152 % Double Excitation Contribution : 91.4848 % ||T1||/||T2|| : 0.3051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.110606 | | 3 2 | 1 1 | 7 | | -0.110606 | | 4 1 | 1 3 | 5 | | 0.241600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831897 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325765 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.058362 Printed all double excitations greater than 0.191295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.801436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5875982509 15.9893617668 2 0.7678913515 20.8953865978 3 0.8010298466 21.7971309188 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.004246745799051 @@ 4 2 -122.823953645192432 @@ 4 3 -122.790815150140872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7791 % Double Excitation Contribution (+/-): 0.4109 % / 89.8100 % ||T1||/||T2|| : 0.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.212918 | | 3 2 | 1 1 | 7 | | 0.212918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.835580 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.306666 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.306666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.062543 Printed all double excitations greater than 0.189969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3810 % Double Excitation Contribution (+/-): 0.3996 % / 2.2194 % ||T1||/||T2|| : 6.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.639601 | | 3 2 | 1 1 | 7 | | 0.639601 | | 4 1 | 1 3 | 5 | | 0.266721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.074840 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.074840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0807 % Double Excitation Contribution (+/-): 0.4025 % / 2.5168 % ||T1||/||T2|| : 5.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.666821 | | 3 2 | 1 1 | 7 | | -0.666821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034172 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= 0.801030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587603 15.989498 2 0.767891 20.895369 3 0.801029 21.797113 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.790815813928646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7796 % Double Excitation Contribution (+/-): 0.4109 % / 89.8095 % ||T1||/||T2|| : 0.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.212923 | | 3 2 | 1 1 | 7 | | 0.212923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.835578 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.306666 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.306666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.062545 Printed all double excitations greater than 0.189969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3810 % Double Excitation Contribution (+/-): 0.3996 % / 2.2194 % ||T1||/||T2|| : 6.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.639601 | | 3 2 | 1 1 | 7 | | 0.639601 | | 4 1 | 1 3 | 5 | | 0.266721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.074840 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.074840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0807 % Double Excitation Contribution (+/-): 0.4025 % / 2.5168 % ||T1||/||T2|| : 5.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.666820 | | 3 2 | 1 1 | 7 | | -0.666820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034172 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= 0.767891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587997 16.000222 2 0.767902 20.895664 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.823943444214990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7968 % Double Excitation Contribution (+/-): 0.4099 % / 89.7933 % ||T1||/||T2|| : 0.3296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.213112 | | 3 2 | 1 1 | 7 | | 0.213112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.835374 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.306817 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.306817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.062600 Printed all double excitations greater than 0.189951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3851 % Double Excitation Contribution (+/-): 0.3986 % / 2.2163 % ||T1||/||T2|| : 6.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.639629 | | 3 2 | 1 1 | 7 | | 0.639629 | | 4 1 | 1 3 | 5 | | 0.266679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.074814 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.074814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.032341 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590022 16.055307 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590003 16.054801 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.001841886346114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9387 % Double Excitation Contribution (+/-): 0.4054 % / 89.6559 % ||T1||/||T2|| : 0.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.214634 | | 3 2 | 1 1 | 7 | | 0.214634 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.833977 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.307604 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.307604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.063052 Printed all double excitations greater than 0.189801 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.3439704779 Total MP2 energy: -123.5739735177 Total CC2 energy: -123.5754154272 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3536225 | 9.62256 | 77611.165 | 97.83 | | ^1A1 | 2 | 0.5580110 | 15.18425 | 122469.261 | 98.51 | | ^1A1 | 3 | 0.7941609 | 21.61022 | 174298.160 | 96.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3245178 | 8.83058 | 71223.422 | 99.56 | | ^3A1 | 2 | 0.4471189 | 12.16672 | 98131.257 | 99.83 | | ^3A1 | 3 | 0.7492339 | 20.38769 | 164437.838 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3086104 | 8.39772 | 67732.152 | 97.65 | | ^1B1 | 2 | 0.5845175 | 15.90553 | 128286.760 | 97.88 | | ^1B1 | 3 | 0.7799943 | 21.22473 | 171188.966 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2185234 | 5.94632 | 47960.335 | 99.74 | | ^3B1 | 2 | 0.5147609 | 14.00736 | 112976.949 | 99.76 | | ^3B1 | 3 | 0.7652446 | 20.82337 | 167951.781 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3086104 | 8.39772 | 67732.152 | 97.65 | | ^1B2 | 2 | 0.5845175 | 15.90553 | 128286.760 | 97.88 | | ^1B2 | 3 | 0.7799943 | 21.22473 | 171188.966 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2185234 | 5.94632 | 47960.335 | 99.74 | | ^3B2 | 2 | 0.5147609 | 14.00736 | 112976.949 | 99.76 | | ^3B2 | 3 | 0.7652446 | 20.82337 | 167951.781 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7938297 | 21.60121 | 174225.489 | 96.64 | | ^1A2 | 2 | 0.7941612 | 21.61022 | 174298.225 | 95.53 | | ^1A2 | 3 | 0.8778042 | 23.88627 | 192655.746 | 89.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7685285 | 20.91273 | 168672.517 | 99.04 | | ^3A2 | 2 | 0.7917788 | 21.54540 | 173775.351 | 98.64 | | ^3A2 | 3 | 0.8456479 | 23.01125 | 185598.260 | 99.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2217929357 2 ^1A1 -123.0174044098 3 ^1A1 -122.7812545704 1 ^3A1 -123.2508976374 2 ^3A1 -123.1282965156 3 ^3A1 -122.8261815041 1 ^1B1 -123.2668050308 2 ^1B1 -122.9908979334 3 ^1B1 -122.7954211009 1 ^3B1 -123.3568920615 2 ^3B1 -123.0606545666 3 ^3B1 -122.8101708018 1 ^1B2 -123.2668050308 2 ^1B2 -122.9908979334 3 ^1B2 -122.7954211009 1 ^3B2 -123.3568920615 2 ^3B2 -123.0606545666 3 ^3B2 -122.8101708018 1 ^1A2 -122.7815856807 2 ^1A2 -122.7812542725 3 ^1A2 -122.6976112513 1 ^3A2 -122.8068868866 2 ^3A2 -122.7836366608 3 ^3A2 -122.7297675226 Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5754154272 Total CCSD energy: -123.5877297761 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3525302 | 9.59283 | 77371.424 | 96.04 | | ^1A1 | 2 | 0.5523832 | 15.03111 | 121234.087 | 96.15 | | ^1A1 | 3 | 0.6319382 | 17.19591 | 138694.410 | 16.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3259286 | 8.86897 | 71533.056 | 99.21 | | ^3A1 | 2 | 0.4516445 | 12.28987 | 99124.506 | 99.57 | | ^3A1 | 3 | 0.7465618 | 20.31498 | 163851.380 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3056308 | 8.31664 | 67078.200 | 95.32 | | ^1B1 | 2 | 0.5761102 | 15.67676 | 126441.579 | 92.38 | | ^1B1 | 3 | 0.7656041 | 20.83315 | 168030.678 | 8.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2225448 | 6.05575 | 48842.941 | 99.52 | | ^3B1 | 2 | 0.5171823 | 14.07325 | 113508.384 | 99.41 | | ^3B1 | 3 | 0.7485452 | 20.36895 | 164286.670 | 29.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3056308 | 8.31664 | 67078.200 | 95.32 | | ^1B2 | 2 | 0.5761102 | 15.67676 | 126441.579 | 92.38 | | ^1B2 | 3 | 0.7656041 | 20.83315 | 168030.678 | 8.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2225448 | 6.05575 | 48842.941 | 99.52 | | ^3B2 | 2 | 0.5171823 | 14.07325 | 113508.384 | 99.41 | | ^3B2 | 3 | 0.7485452 | 20.36895 | 164286.670 | 29.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6319383 | 17.19592 | 138694.427 | 11.21 | | ^1A2 | 2 | 0.7895332 | 21.48429 | 173282.496 | 87.68 | | ^1A2 | 3 | 0.8037369 | 21.87079 | 176399.862 | 92.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6233621 | 16.96255 | 136812.176 | 14.05 | | ^3A2 | 2 | 0.7672017 | 20.87662 | 168381.312 | 98.21 | | ^3A2 | 3 | 0.8014363 | 21.80819 | 175894.936 | 97.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2351996250 2 ^1A1 -123.0353466258 3 ^1A1 -122.9557915393 1 ^3A1 -123.2618011899 2 ^3A1 -123.1360852930 3 ^3A1 -122.8411679510 1 ^1B1 -123.2820990061 2 ^1B1 -123.0116195488 3 ^1B1 -122.8221256661 1 ^3B1 -123.3651849582 2 ^3B1 -123.0705475194 3 ^3B1 -122.8391846216 1 ^1B2 -123.2820990061 2 ^1B2 -123.0116195488 3 ^1B2 -122.8221256661 1 ^3B2 -123.3651849582 2 ^3B2 -123.0705475194 3 ^3B2 -122.8391846216 1 ^1A2 -122.9557914617 2 ^1A2 -122.7981966223 3 ^1A2 -122.7839928598 1 ^3A2 -122.9643676286 2 ^3A2 -122.8205280608 3 ^3A2 -122.7862934690 Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5877297761 Total CC3 energy: -123.5918449967 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3509873 | 9.55085 | 77032.801 | 95.58 | | ^1A1 | 2 | 0.5508396 | 14.98911 | 120895.327 | 95.72 | | ^1A1 | 3 | 0.6009877 | 16.35371 | 131901.556 | 13.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3244805 | 8.82956 | 71215.233 | 99.13 | | ^3A1 | 2 | 0.4520393 | 12.30061 | 99211.152 | 99.53 | | ^3A1 | 3 | 0.7482665 | 20.36137 | 164225.507 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3045159 | 8.28630 | 66833.523 | 94.94 | | ^1B1 | 2 | 0.5742004 | 15.62479 | 126022.413 | 91.44 | | ^1B1 | 3 | 0.7244380 | 19.71296 | 158995.752 | 4.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2222927 | 6.04889 | 48787.609 | 99.48 | | ^3B1 | 2 | 0.5161649 | 14.04556 | 113285.099 | 99.34 | | ^3B1 | 3 | 0.7074896 | 19.25177 | 155276.028 | 13.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3045159 | 8.28630 | 66833.523 | 94.94 | | ^1B2 | 2 | 0.5742004 | 15.62479 | 126022.413 | 91.44 | | ^1B2 | 3 | 0.7244380 | 19.71296 | 158995.752 | 4.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2222927 | 6.04889 | 48787.609 | 99.48 | | ^3B2 | 2 | 0.5161649 | 14.04556 | 113285.099 | 99.34 | | ^3B2 | 3 | 0.7074896 | 19.25177 | 155276.028 | 13.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6009944 | 16.35389 | 131903.029 | 8.52 | | ^1A2 | 2 | 0.7873889 | 21.42594 | 172811.893 | 75.96 | | ^1A2 | 3 | 0.8039017 | 21.87528 | 176436.035 | 91.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5900031 | 16.05480 | 129490.714 | 9.94 | | ^3A2 | 2 | 0.7679016 | 20.89566 | 168534.909 | 97.39 | | ^3A2 | 3 | 0.8010292 | 21.79711 | 175805.583 | 97.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2408577282 2 ^1A1 -123.0410053512 3 ^1A1 -122.9908572819 1 ^3A1 -123.2673645150 2 ^3A1 -123.1398057226 3 ^3A1 -122.8435785244 1 ^1B1 -123.2873290584 2 ^1B1 -123.0176446267 3 ^1B1 -122.8674070422 1 ^3B1 -123.3695522906 2 ^3B1 -123.0756800995 3 ^3B1 -122.8843553490 1 ^1B2 -123.2873290584 2 ^1B2 -123.0176446267 3 ^1B2 -122.8674070422 1 ^3B2 -123.3695522906 2 ^3B2 -123.0756800995 3 ^3B2 -122.8843553490 1 ^1A2 -122.9908505699 2 ^1A2 -122.8044560708 3 ^1A2 -122.7879432631 1 ^3A2 -123.0018418863 2 ^3A2 -122.8239434442 3 ^3A2 -122.7908158139 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 746.572 108.527 Date and time (Linux) : Wed Oct 9 15:38:38 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 27 seconds Total wall time used in DALTON: 1 minute 49 seconds Date and time (Linux) : Wed Oct 9 15:38:39 2019 Host name : nazare063.cluster