************************************************************************ *************** 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 15:30:41 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.62370037 Isotope 1 5 : 0.00000000 0.00000000 -1.07629963 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 -1.0762996327 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.640847 0.000000 1.000000 0.000000 IC 5.640847 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89592.76 MHz ( 2.988493 cm-1) @ Nuclear repulsion energy : 26.470588235294 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 0.23180514 0.58918986 1.96532583 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: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -26.388337 -7.755253 -1.795357 -0.772690 -0.352796 -0.120668 Huckel EWMO eigenvalues for symmetry : 2 -0.812556 -0.227344 Huckel EWMO eigenvalues for symmetry : 3 -0.812556 -0.227344 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:30:41 2019 Host name : nazare078.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 -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 -123.375161675 2.82D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.991252 @ MULPOP B -0.02; F 0.02; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.745898578 8.20D-01 -3.71D-01 5 1 1 0 Virial theorem: -V/T = 1.970794 @ MULPOP B -0.31; F 0.31; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.772250641 2.21D-01 -2.64D-02 5 1 1 0 Virial theorem: -V/T = 1.982262 @ MULPOP B -0.47; F 0.47; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.775337836 5.54D-02 -3.09D-03 5 1 1 0 Virial theorem: -V/T = 1.979778 @ MULPOP B -0.45; F 0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.775604779 1.02D-02 -2.67D-04 5 1 1 0 Virial theorem: -V/T = 1.980248 @ MULPOP B -0.46; F 0.46; ----------------------------------------------------------------------------- @ 6 -123.775622222 1.44D-03 -1.74D-05 5 1 1 0 Virial theorem: -V/T = 1.980191 @ MULPOP B -0.47; F 0.47; ----------------------------------------------------------------------------- @ 7 -123.775622612 2.83D-04 -3.90D-07 5 1 1 0 Virial theorem: -V/T = 1.980202 @ MULPOP B -0.47; F 0.47; ----------------------------------------------------------------------------- @ 8 -123.775622620 2.71D-05 -8.33D-09 5 1 1 0 Virial theorem: -V/T = 1.980199 @ MULPOP B -0.47; F 0.47; ----------------------------------------------------------------------------- @ 9 -123.775622620 2.16D-06 -7.86D-11 5 1 1 0 Virial theorem: -V/T = 1.980199 @ MULPOP B -0.47; F 0.47; ----------------------------------------------------------------------------- @ 10 -123.775622620 3.45D-07 -3.98D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.775622620301 3.45D-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 -26.44878656 -7.66379724 -1.91807821 -0.99536530 -0.36076158 0.24001887 0.45860022 0.88418358 0.90789604 1.39496819 1.76619464 2.32153910 2.74977647 3.85550067 5.12563695 7.99068688 2 B1 -0.91673095 0.17172074 0.53843077 1.20693086 1.43010170 4.22878853 3 B2 -0.91673095 0.17172074 0.53843077 1.20693086 1.43010170 4.22878853 4 A2 0.88418358 3.85550067 E(LUMO) : 0.17172074 au (symmetry 2) - E(HOMO) : -0.36076158 au (symmetry 1) ------------------------------------------ gap : 0.53248232 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: -123.775622620301 @ Nuclear repulsion: 26.470588235294 @ Electronic energy: -150.246210855595 @ Final gradient norm: 0.000000344662 Date and time (Linux) : Wed Oct 9 15:30:41 2019 Host name : nazare078.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 -0.0003 1.0065 -0.0361 0.0030 -0.0440 -0.0828 0.3187 2 B :s -0.0010 0.0394 0.4841 -0.5273 0.5617 -0.2907 1.5559 3 B :s 0.0006 -0.0182 -0.2637 0.3130 0.3270 1.1659 -2.7652 4 B :pz -0.0011 0.0261 0.4265 -0.5104 -0.5874 0.1543 -1.0104 5 B :pz 0.0008 -0.0128 -0.2128 0.2806 0.1418 1.1018 1.0120 6 B :dxx 0.0002 -0.0028 -0.0192 0.0203 0.0154 -0.0560 0.2260 7 B :dyy 0.0002 -0.0028 -0.0192 0.0203 0.0154 -0.0560 0.2260 8 B :dzz -0.0002 0.0022 0.0488 -0.0515 -0.0337 0.0080 0.1880 9 F :s 1.0010 -0.0009 0.0076 -0.0126 -0.0094 0.0276 -0.0427 10 F :s 0.0069 0.0189 0.9735 0.2214 -0.1671 -0.1872 -0.1297 11 F :s -0.0025 -0.0332 -0.3879 0.4372 0.0741 -0.8110 0.4661 12 F :pz -0.0022 -0.0166 -0.2432 0.9704 0.1016 -0.0780 0.1125 13 F :pz 0.0013 0.0152 0.1504 -0.2050 -0.0617 -0.0411 -0.3324 14 F :dxx -0.0010 -0.0005 0.0011 0.0025 0.0035 0.0161 -0.0120 15 F :dyy -0.0010 -0.0005 0.0011 0.0025 0.0035 0.0161 -0.0120 16 F :dzz -0.0006 0.0031 0.0214 -0.0219 -0.0087 0.0040 0.0078 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 0.2741 0.9623 -0.3204 0.1188 -1.6623 0.0000 2 B :s 0.0000 1.1753 4.4262 0.1742 -0.8586 -5.6703 0.0000 3 B :s -0.0000 -0.1007 -2.4505 1.5343 -0.1440 3.6255 -0.0000 4 B :pz 0.0000 -0.1167 0.5075 -0.8783 -1.1046 -3.5939 0.0000 5 B :pz -0.0000 0.5294 -0.7729 0.7089 0.6721 1.4351 -0.0000 6 B :dxx 0.4963 -0.4201 -0.2353 -0.4826 0.5359 0.0102 0.1039 7 B :dyy -0.4963 -0.4201 -0.2353 -0.4826 0.5359 0.0102 -0.1039 8 B :dzz -0.0000 0.4752 -0.7831 -0.7506 -0.1697 -0.7565 0.0000 9 F :s 0.0000 0.0401 -0.0506 0.3577 0.5652 -0.3070 0.0000 10 F :s 0.0000 0.2636 -0.4088 1.5387 2.2948 -0.9646 0.0000 11 F :s -0.0000 -1.3078 0.4246 -1.2281 -2.2063 5.2075 -0.0000 12 F :pz -0.0000 -0.4658 -0.5092 0.5838 -0.9756 -0.7638 -0.0000 13 F :pz 0.0000 0.5236 1.8420 -0.9987 1.2005 -1.0051 0.0000 14 F :dxx 0.0202 0.0006 -0.0327 0.0798 0.0794 0.0593 -0.5066 15 F :dyy -0.0202 0.0006 -0.0327 0.0798 0.0794 0.0593 0.5066 16 F :dzz -0.0000 0.0146 0.0016 0.0740 0.1588 -0.2845 -0.0000 Orbital 15 1 B :s -2.3630 2 B :s -7.9450 3 B :s 4.5647 4 B :pz -3.9644 5 B :pz 1.9466 6 B :dxx 0.2297 7 B :dyy 0.2297 8 B :dzz -0.2665 9 F :s -0.3810 10 F :s -1.3651 11 F :s 5.3993 12 F :pz -0.4593 13 F :pz -1.9370 14 F :dxx -0.3155 15 F :dyy -0.3155 16 F :dzz 0.6536 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.3525 -0.3517 1.8040 0.9496 -0.3829 0.9734 2 B :px 0.1607 -0.8118 -1.5874 -0.1679 -0.2227 -0.4182 3 B :dxz -0.0708 -0.0239 -0.1246 1.5052 -0.1779 0.5681 4 F :px -0.9334 0.3392 -0.2482 -0.2152 -1.3172 0.1042 5 F :px 0.1051 0.2016 -0.1125 -1.2168 2.0506 -0.8086 6 F :dxz 0.0363 -0.0008 -0.0416 -0.0456 0.0474 1.0813 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.3525 -0.3517 1.8040 0.9496 -0.3829 0.9734 2 B :py 0.1607 -0.8118 -1.5874 -0.1679 -0.2227 -0.4182 3 B :dyz -0.0708 -0.0239 -0.1246 1.5052 -0.1779 0.5681 4 F :py -0.9334 0.3392 -0.2482 -0.2152 -1.3172 0.1042 5 F :py 0.1051 0.2016 -0.1125 -1.2168 2.0506 -0.8086 6 F :dyz 0.0363 -0.0008 -0.0416 -0.0456 0.0474 1.0813 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9925 -0.2079 2 F :dxy -0.0404 1.0132 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 15:30:41 2019 Host name : nazare078.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.0205029210130760 Iter. 1: Coupled cluster CC2 energy : -124.0203727726621423 Iter. 2: Coupled cluster CC2 energy : -124.0221605773026283 Iter. 3: Coupled cluster CC2 energy : -124.0224889949241458 Iter. 4: Coupled cluster CC2 energy : -124.0224660968698629 Iter. 5: Coupled cluster CC2 energy : -124.0224641382915394 Iter. 6: Coupled cluster CC2 energy : -124.0224649181737107 Iter. 7: Coupled cluster CC2 energy : -124.0224648616714376 Iter. 8: Coupled cluster CC2 energy : -124.0224648147113271 Iter. 9: Coupled cluster CC2 energy : -124.0224648157852556 CC2 energy converged to within 0.10D-07 is -124.022464815785 Final 2-norm of the CC vector function: 2.59356196D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.7756226203 Total MP2 energy: -124.0205029210 Total CC2 energy: -124.0224648158 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 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 0.3656973955 9.9511323339 2 0.5751084643 15.6494973840 3 0.6982375799 19.0000110566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.656767420271009 @@ 1 2 -123.447356351501739 @@ 1 3 -123.324227235881025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7573 % Double Excitation Contribution : 2.2427 % ||T1||/||T2|| : 6.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.048985 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.095513 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.030702 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.040976 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.040976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2426 % Double Excitation Contribution : 1.7574 % ||T1||/||T2|| : 7.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.982293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.052616 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.031583 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.055361 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.028249 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.031563 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.055354 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.028248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5996 % Double Excitation Contribution : 3.4004 % ||T1||/||T2|| : 5.3299 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 | 56 | | 0.670350 | | 3 3 | 1 1 | 61 | | -0.670360 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.055769 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.037044 | | 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | 0.040099 | | 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | -0.040101 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.055770 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.037044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036881 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3332585669 9.0684269049 2 0.4622670836 12.5789272207 3 0.6527549924 17.7623668940 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.689206248897193 @@ 1 2 -123.560197732138178 @@ 1 3 -123.369709823355180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5433 % Double Excitation Contribution (+/-): 0.0966 % / 0.3600 % ||T1||/||T2|| : 14.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033081 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.021805 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019466 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8259 % Double Excitation Contribution (+/-): 0.0293 % / 0.1448 % ||T1||/||T2|| : 23.9479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010327 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.010268 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015102 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199826 Printed all double excitations greater than 0.008344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9984 % Double Excitation Contribution (+/-): 0.4496 % / 0.5520 % ||T1||/||T2|| : 9.9420 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 | 56 | | 0.659287 | | 2 2 | 2 1 | 57 | | -0.218852 | | 3 3 | 1 1 | 61 | | 0.659391 | | 3 3 | 2 1 | 62 | | -0.218889 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021513 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038389 | | 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020016 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967683682 8.0754780875 2 0.5505433324 14.9810461423 3 0.7424796302 20.2038984848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.725696447621161 @@ 2 2 -123.471921483379603 @@ 2 3 -123.279985185608453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6375 % Double Excitation Contribution : 2.3625 % ||T1||/||T2|| : 6.4287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.980276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052319 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.074677 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.038600 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.053492 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.038169 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.038600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7254 % Double Excitation Contribution : 2.2746 % ||T1||/||T2|| : 6.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.980017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.108858 | | 2 1 1 1 | 2 5 2 4 | 7 38 | 1413 | 0.033642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4666 % Double Excitation Contribution : 4.5334 % ||T1||/||T2|| : 4.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.945571 | | 2 1 | 2 4 | 17 | | 0.225043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.043608 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.088742 | | 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.046400 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.054154 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077072 | | 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.043506 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.053696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042583 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 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 0.1935859848 5.2677426091 2 0.5003965123 13.6164817527 3 0.7239593650 19.6999364331 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.828878831021655 @@ 2 2 -123.522068303514033 @@ 2 3 -123.298505450796753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7335 % Double Excitation Contribution (+/-): 0.0493 % / 0.2172 % ||T1||/||T2|| : 19.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950884 | | 2 1 | 2 5 | 22 | | -0.300583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010830 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021958 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.011021 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.011068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199733 Printed all double excitations greater than 0.010325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7521 % Double Excitation Contribution (+/-): 0.0460 % / 0.2019 % ||T1||/||T2|| : 20.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.295349 | | 2 1 | 2 5 | 22 | | 0.953372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013100 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010641 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015114 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015725 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012979 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199752 Printed all double excitations greater than 0.009958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4500 % Double Excitation Contribution (+/-): 0.5181 % / 1.0319 % ||T1||/||T2|| : 7.9697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.943566 | | 2 1 | 2 4 | 17 | | 0.278886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034603 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.029103 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.026279 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032556 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.037702 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024900 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967683682 8.0754780875 2 0.5505433324 14.9810461423 3 0.7424796302 20.2038984848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.725696447621161 @@ 3 2 -123.471921483379603 @@ 3 3 -123.279985185608453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6375 % Double Excitation Contribution : 2.3625 % ||T1||/||T2|| : 6.4287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.980276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052319 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.074677 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.038600 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.053492 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.038169 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.038600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7254 % Double Excitation Contribution : 2.2746 % ||T1||/||T2|| : 6.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.980017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.108858 | | 3 1 1 1 | 2 5 2 4 | 7 38 | 1413 | 0.033642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4666 % Double Excitation Contribution : 4.5334 % ||T1||/||T2|| : 4.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.945571 | | 3 1 | 2 4 | 17 | | 0.225043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.043608 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077072 | | 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.043506 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.053696 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.088742 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.046400 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.054154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042583 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 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 0.1935859848 5.2677426091 2 0.5003965123 13.6164817527 3 0.7239593650 19.6999364331 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.828878831021655 @@ 3 2 -123.522068303514033 @@ 3 3 -123.298505450796753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7335 % Double Excitation Contribution (+/-): 0.0493 % / 0.2172 % ||T1||/||T2|| : 19.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950884 | | 3 1 | 2 5 | 22 | | -0.300583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010830 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021958 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.011021 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.011068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199733 Printed all double excitations greater than 0.010325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7521 % Double Excitation Contribution (+/-): 0.0460 % / 0.2019 % ||T1||/||T2|| : 20.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.295349 | | 3 1 | 2 5 | 22 | | 0.953372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013100 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010641 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015114 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015725 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012979 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.015743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199752 Printed all double excitations greater than 0.009958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4500 % Double Excitation Contribution (+/-): 0.5181 % / 1.0319 % ||T1||/||T2|| : 7.9697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.943566 | | 3 1 | 2 4 | 17 | | 0.278886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.037702 | | 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.026284 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034603 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.029103 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.026279 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024900 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.801 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6965912422 18.9552119278 2 0.6982386352 19.0000397736 3 0.8794885934 23.9321020220 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.325873573621223 @@ 4 2 -123.324226180549260 @@ 4 3 -123.142976222433802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4355 % Double Excitation Contribution : 3.5645 % ||T1||/||T2|| : 5.2014 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 | 16 | | -0.667568 | | 3 2 | 1 1 | 11 | | 0.667568 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.050454 | | 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | 0.037962 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.050454 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.050454 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.050454 | | 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | -0.037962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6916 % Double Excitation Contribution : 4.3084 % ||T1||/||T2|| : 4.7128 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 | 16 | | 0.667191 | | 3 2 | 1 1 | 11 | | 0.667191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.066057 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.058388 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.052627 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.052627 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.058388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8174 % Double Excitation Contribution : 14.1826 % ||T1||/||T2|| : 2.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.923925 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.345314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.185275 Printed all double excitations greater than 0.075319 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6748773725 18.3643474788 2 0.6945601256 18.8999424341 3 0.8518798897 23.1808309787 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.347587443245189 @@ 4 2 -123.327904690205656 @@ 4 3 -123.170584926110905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9099 % Double Excitation Contribution (+/-): 0.3032 % / 0.7869 % ||T1||/||T2|| : 9.5255 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 | 16 | | 0.664046 | | 2 3 | 2 1 | 17 | | -0.202587 | | 3 2 | 1 1 | 11 | | 0.664046 | | 3 2 | 2 1 | 12 | | -0.202587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.023601 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.023601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6462 % Double Excitation Contribution (+/-): 0.3347 % / 1.0191 % ||T1||/||T2|| : 8.5363 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 | 16 | | 0.674879 | | 3 2 | 1 1 | 11 | | -0.674879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.030202 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.028375 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.028375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7706 % Double Excitation Contribution (+/-): 0.0333 % / 0.1961 % ||T1||/||T2|| : 20.8537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.989456 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.013998 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.013998 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013787 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.016162 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.014512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199770 Printed all double excitations greater than 0.009580 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.0224648157852556 Iter. 1: Coupled cluster CCSD energy : -124.0286068686444594 Iter. 2: Coupled cluster CCSD energy : -124.0344405201269780 Iter. 3: Coupled cluster CCSD energy : -124.0342846654377809 Iter. 4: Coupled cluster CCSD energy : -124.0342608628647696 Iter. 5: Coupled cluster CCSD energy : -124.0342598489741022 Iter. 6: Coupled cluster CCSD energy : -124.0342514769048421 Iter. 7: Coupled cluster CCSD energy : -124.0342513941203180 Iter. 8: Coupled cluster CCSD energy : -124.0342514182655691 Iter. 9: Coupled cluster CCSD energy : -124.0342514200324899 CCSD energy converged to within 0.10D-07 is -124.034251420032 Final 2-norm of the CC vector function: 9.91089357D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0224648158 Total CCSD energy: -124.0342514200 +--------------------------------------------+ ! 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: 3902 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 0.3654036325 9.9431386344 2 0.5679046484 15.4534715829 3 0.5793599235 15.7651854754 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.668847787578912 @@ 1 2 -123.466346771607320 @@ 1 3 -123.454891496488372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8744 % Double Excitation Contribution : 4.1256 % ||T1||/||T2|| : 4.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.057815 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.132992 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060310 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054463 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5645 % Double Excitation Contribution : 5.4355 % ||T1||/||T2|| : 4.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.962440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.087103 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.117198 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.066991 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.117198 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.066991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2838 % Double Excitation Contribution : 81.7162 % ||T1||/||T2|| : 0.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | 0.294002 | | 2 2 | 1 1 | 56 | | -0.209933 | | 3 3 | 1 1 | 61 | | 0.209933 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.494346 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.393268 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.494346 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.393268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.085519 Printed all double excitations greater than 0.180794 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3355978318 9.1320815409 2 0.4673805529 12.7180717965 3 0.6503485830 17.6968851624 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.698653588239708 @@ 1 2 -123.566870867160972 @@ 1 3 -123.383902837034782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1712 % Double Excitation Contribution (+/-): 0.1117 % / 0.7171 % ||T1||/||T2|| : 10.9390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.988173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048298 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.032993 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026821 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4968 % Double Excitation Contribution (+/-): 0.0346 % / 0.4686 % ||T1||/||T2|| : 14.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.990944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019238 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016555 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.035940 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.4752 % / 0.8434 % ||T1||/||T2|| : 8.6509 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 | 56 | | 0.655002 | | 2 2 | 2 1 | 57 | | -0.226966 | | 3 3 | 1 1 | 61 | | 0.655072 | | 3 3 | 2 1 | 62 | | -0.226989 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.033345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2949005962 8.0246534261 2 0.5414943805 14.7348116360 3 0.7356320335 20.0175659016 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.739350823865038 @@ 2 2 -123.492757039507097 @@ 2 3 -123.298619386499340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3963 % Double Excitation Contribution : 4.6037 % ||T1||/||T2|| : 4.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074142 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110581 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051339 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.084694 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.047160 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7090 % Double Excitation Contribution : 8.2910 % ||T1||/||T2|| : 3.3259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.950584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.230004 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.065840 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.091799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3221 % Double Excitation Contribution : 84.6779 % ||T1||/||T2|| : 0.4254 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 | 26 | | 0.361058 | | 2 1 | 1 4 | 16 | | 0.088537 | | 2 1 | 3 5 | 23 | | 0.078807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.776377 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.078287 Printed all double excitations greater than 0.184041 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1986892927 5.4066106810 2 0.5031690583 13.6919265669 3 0.7196554405 19.5828206908 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.835562127371844 @@ 2 2 -123.531082361772803 @@ 2 3 -123.314595979512475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5280 % Double Excitation Contribution (+/-): 0.0511 % / 0.4209 % ||T1||/||T2|| : 14.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950758 | | 2 1 | 2 5 | 22 | | -0.297630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018470 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033323 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020090 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.014699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.0666 % / 0.5802 % ||T1||/||T2|| : 12.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.289082 | | 2 1 | 2 5 | 22 | | 0.953325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023863 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.017075 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033544 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027720 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024334 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5250 % Double Excitation Contribution (+/-): 0.3371 % / 52.1379 % ||T1||/||T2|| : 0.9517 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 | 26 | | 0.616352 | | 2 1 | 1 4 | 16 | | 0.280191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.624776 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.321287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.137877 Printed all double excitations greater than 0.144879 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2949005962 8.0246534261 2 0.5414943805 14.7348116360 3 0.7356320335 20.0175659016 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.739350823865024 @@ 3 2 -123.492757039507097 @@ 3 3 -123.298619386499354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3963 % Double Excitation Contribution : 4.6037 % ||T1||/||T2|| : 4.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074142 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110581 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051339 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.084694 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.047160 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7090 % Double Excitation Contribution : 8.2910 % ||T1||/||T2|| : 3.3259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.950584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.230004 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.065840 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.091799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3221 % Double Excitation Contribution : 84.6779 % ||T1||/||T2|| : 0.4254 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 | 28 | | 0.361058 | | 3 1 | 1 4 | 16 | | 0.088537 | | 3 1 | 3 5 | 23 | | 0.078807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.776377 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.078287 Printed all double excitations greater than 0.184041 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1986892927 5.4066106810 2 0.5031690583 13.6919265669 3 0.7196554405 19.5828206908 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.835562127371844 @@ 3 2 -123.531082361772803 @@ 3 3 -123.314595979512461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5280 % Double Excitation Contribution (+/-): 0.0511 % / 0.4209 % ||T1||/||T2|| : 14.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950758 | | 3 1 | 2 5 | 22 | | -0.297630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018470 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033323 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020090 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.014699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.0666 % / 0.5802 % ||T1||/||T2|| : 12.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.289082 | | 3 1 | 2 5 | 22 | | 0.953325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023863 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.017075 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033544 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027720 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024334 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.026836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5250 % Double Excitation Contribution (+/-): 0.3371 % / 52.1379 % ||T1||/||T2|| : 0.9517 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 | 28 | | 0.616352 | | 3 1 | 1 4 | 16 | | 0.280191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.624776 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.321287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.137877 Printed all double excitations greater than 0.144879 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.5793598388 15.7651831699 2 0.6955547731 18.9270081691 3 0.7094615709 19.3054313877 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.454891581214710 @@ 4 2 -123.338696646960443 @@ 4 3 -123.324789849143528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2696 % Double Excitation Contribution : 87.7304 % ||T1||/||T2|| : 0.3740 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 | 16 | | -0.171969 | | 3 2 | 1 1 | 11 | | -0.171969 | | 4 1 | 1 5 | 9 | | -0.240844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.809903 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.322152 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.322152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.070056 Printed all double excitations greater than 0.187329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4498 % Double Excitation Contribution : 5.5502 % ||T1||/||T2|| : 4.1252 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 | 16 | | -0.658152 | | 3 2 | 1 1 | 11 | | 0.658152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.073676 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.073676 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.048178 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.048178 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.048178 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.194371 Printed all double excitations greater than 0.047118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2670 % Double Excitation Contribution : 11.7330 % ||T1||/||T2|| : 2.7428 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 | 16 | | 0.632960 | | 3 2 | 1 1 | 11 | | 0.632960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.245037 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.078697 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.078697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068507 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.5689055715 15.4807080866 2 0.6738082285 18.3352545903 3 0.7056234476 19.2009907399 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.465345848483707 @@ 4 2 -123.360443191506477 @@ 4 3 -123.328627972444849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1974 % Double Excitation Contribution (+/-): 0.4198 % / 78.3828 % ||T1||/||T2|| : 0.5186 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 | 16 | | -0.311898 | | 3 2 | 1 1 | 11 | | 0.311898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.769852 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.297324 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.297324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.092081 Printed all double excitations greater than 0.177542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5339 % Double Excitation Contribution (+/-): 0.3099 % / 1.1561 % ||T1||/||T2|| : 8.1982 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 | 16 | | 0.660674 | | 2 3 | 2 1 | 17 | | -0.210785 | | 3 2 | 1 1 | 11 | | 0.660674 | | 3 2 | 2 1 | 12 | | -0.210785 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.026695 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.026695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4189 % Double Excitation Contribution (+/-): 0.3069 % / 3.2741 % ||T1||/||T2|| : 5.1889 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 | 16 | | 0.662234 | | 2 3 | 2 1 | 17 | | -0.200195 | | 3 2 | 1 1 | 11 | | -0.662234 | | 3 2 | 2 1 | 12 | | 0.200195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.133969 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.038537 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.038537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037848 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.0342514200324899 Iter. 1: Coupled cluster CC3 energy : -124.0388324125893007 Iter. 2: Coupled cluster CC3 energy : -124.0387963960753979 Iter. 3: Coupled cluster CC3 energy : -124.0390313675419804 Iter. 4: Coupled cluster CC3 energy : -124.0390531023173253 Iter. 5: Coupled cluster CC3 energy : -124.0390505641296528 Iter. 6: Coupled cluster CC3 energy : -124.0390502595784881 Iter. 7: Coupled cluster CC3 energy : -124.0390502640484272 CC3 energy converged to within 0.10D-07 is -124.039050264048 Final 2-norm of the CC vector function: 3.81213414D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0342514200 Total CC3 energy: -124.0390502640 +--------------------------------------------+ ! 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: 3902 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= 0.579360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3622893529 9.8583947760 2 0.5481747882 14.9165947763 3 0.5658693649 15.3980887000 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.676760911182271 @@ 1 2 -123.490875475835409 @@ 1 3 -123.473180899181273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3252 % Double Excitation Contribution : 4.6748 % ||T1||/||T2|| : 4.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065038 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138335 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060698 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060305 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6359 % Double Excitation Contribution : 86.3641 % ||T1||/||T2|| : 0.3974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | 0.269678 | | 2 2 | 1 1 | 56 | | -0.170154 | | 3 3 | 1 1 | 61 | | 0.170154 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.515147 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.397321 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.515147 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.397321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.073854 Printed all double excitations greater than 0.185865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4920 % Double Excitation Contribution : 6.5080 % ||T1||/||T2|| : 3.7902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.957189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.088874 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.136135 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.069348 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.136135 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.069348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.193382 Printed all double excitations greater than 0.051022 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= 0.565869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362312 9.858999 2 0.548307 14.920202 3 0.565883 15.398463 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.473167154109134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3254 % Double Excitation Contribution : 4.6746 % ||T1||/||T2|| : 4.5158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065031 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138334 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060699 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060303 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6419 % Double Excitation Contribution : 86.3581 % ||T1||/||T2|| : 0.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | 0.269738 | | 2 2 | 1 1 | 56 | | -0.170192 | | 3 3 | 1 1 | 61 | | 0.170192 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.515096 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.397351 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.515096 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.397351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.073870 Printed all double excitations greater than 0.185858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4937 % Double Excitation Contribution : 6.5063 % ||T1||/||T2|| : 3.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.957194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.088869 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.136117 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.069341 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.136117 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.069341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.193384 Printed all double excitations greater than 0.051015 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= 0.548307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362349 9.860014 2 0.548492 14.925234 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= 0.548492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362349 9.860006 2 0.548491 14.925191 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.490559575473085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3304 % Double Excitation Contribution : 4.6696 % ||T1||/||T2|| : 4.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.064957 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138274 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060710 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060258 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6611 % Double Excitation Contribution : 86.3389 % ||T1||/||T2|| : 0.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | 0.269929 | | 2 2 | 1 1 | 56 | | -0.170310 | | 3 3 | 1 1 | 61 | | 0.170310 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.514948 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.397422 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.514948 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.397422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.073922 Printed all double excitations greater than 0.185837 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362676 9.868906 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362675 9.868893 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 -123.676375092396881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3634 % Double Excitation Contribution : 4.6366 % ||T1||/||T2|| : 4.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.064486 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137956 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060702 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059929 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043066 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.650349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3323343011 9.0432763523 2 0.4674548597 12.7200937894 3 0.6524079707 17.7529239519 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.706715962987559 @@ 1 2 -123.571595404301576 @@ 1 3 -123.386642293366720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0594 % Double Excitation Contribution (+/-): 0.1293 % / 0.8113 % ||T1||/||T2|| : 10.2623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049954 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033616 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029647 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4317 % Double Excitation Contribution (+/-): 0.0397 % / 0.5285 % ||T1||/||T2|| : 13.2278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.990766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020906 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016764 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038009 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3253 % Double Excitation Contribution (+/-): 0.6436 % / 1.0311 % ||T1||/||T2|| : 7.6624 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 | 56 | | 0.653273 | | 2 2 | 2 1 | 57 | | -0.227972 | | 3 3 | 1 1 | 61 | | 0.653324 | | 3 3 | 2 1 | 62 | | -0.227989 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.041465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025882 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= 0.652408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332331 9.043194 2 0.467454 12.720083 3 0.652412 17.753029 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.386638419072753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0594 % Double Excitation Contribution (+/-): 0.1293 % / 0.8113 % ||T1||/||T2|| : 10.2623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049954 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033616 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029647 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4317 % Double Excitation Contribution (+/-): 0.0397 % / 0.5285 % ||T1||/||T2|| : 13.2278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.990766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020906 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016764 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038009 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3253 % Double Excitation Contribution (+/-): 0.6436 % / 1.0311 % ||T1||/||T2|| : 7.6624 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 | 56 | | 0.653273 | | 2 2 | 2 1 | 57 | | -0.227972 | | 3 3 | 1 1 | 61 | | 0.653324 | | 3 3 | 2 1 | 62 | | -0.227989 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.041465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025882 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= 0.467454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332681 9.052718 2 0.467521 12.721901 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.571528995633997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.1283 % / 0.8061 % ||T1||/||T2|| : 10.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049845 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033590 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029497 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4348 % Double Excitation Contribution (+/-): 0.0394 % / 0.5258 % ||T1||/||T2|| : 13.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.990776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020807 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016754 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.037938 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.037938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015036 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332910 9.058955 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332910 9.058948 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 -123.706140041127369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0700 % Double Excitation Contribution (+/-): 0.1276 % / 0.8024 % ||T1||/||T2|| : 10.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049771 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033577 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029393 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.735632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2925175486 7.9598074036 2 0.5393410152 14.6762155839 3 0.6966544114 18.9569308496 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.746532715431485 @@ 2 2 -123.499709248881857 @@ 2 3 -123.342395852667892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9321 % Double Excitation Contribution : 5.0679 % ||T1||/||T2|| : 4.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082909 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114241 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051957 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086155 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046324 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045383 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6819 % Double Excitation Contribution : 9.3181 % ||T1||/||T2|| : 3.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.945459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.246075 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069528 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190454 Printed all double excitations greater than 0.061051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2282 % Double Excitation Contribution : 93.7718 % ||T1||/||T2|| : 0.2577 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 | 26 | | 0.221462 | | 2 1 | 1 5 | 21 | | 0.055392 | | 2 1 | 3 5 | 23 | | 0.077498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.837165 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.449721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.049913 Printed all double excitations greater than 0.193672 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= 0.696654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292581 7.961539 2 0.539392 14.677602 3 0.697246 18.973034 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= 0.697246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292580 7.961515 2 0.539391 14.677582 3 0.697237 18.972795 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.341812861213413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9381 % Double Excitation Contribution : 5.0619 % ||T1||/||T2|| : 4.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.967013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082777 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114195 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051946 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086141 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046319 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045335 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6908 % Double Excitation Contribution : 9.3092 % ||T1||/||T2|| : 3.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.945506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245940 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069493 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190463 Printed all double excitations greater than 0.061022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2769 % Double Excitation Contribution : 93.7231 % ||T1||/||T2|| : 0.2588 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 | 26 | | 0.222449 | | 2 1 | 1 5 | 21 | | 0.055451 | | 2 1 | 3 5 | 23 | | 0.077553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.836597 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.450148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.050107 Printed all double excitations greater than 0.193621 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= 0.539391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292820 7.968043 2 0.539583 14.682796 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= 0.539583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292820 7.968036 2 0.539583 14.682790 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 -123.499467648089635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9620 % Double Excitation Contribution : 5.0380 % ||T1||/||T2|| : 4.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.967132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082295 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114042 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051900 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086109 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046309 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045044 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7437 % Double Excitation Contribution : 9.2563 % ||T1||/||T2|| : 3.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.945779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245106 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069406 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190519 Printed all double excitations greater than 0.060848 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293149 7.976993 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293149 7.976982 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 -123.745901544609254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9945 % Double Excitation Contribution : 5.0055 % ||T1||/||T2|| : 4.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.967295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081622 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.113840 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051857 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086060 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046305 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044746 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.719655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1976503500 5.3783396118 2 0.5015691347 13.6483904318 3 0.6819717543 18.5573954266 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.841399914097082 @@ 2 2 -123.537481129361211 @@ 2 3 -123.357078509749357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.0568 % / 0.4688 % ||T1||/||T2|| : 13.7576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951279 | | 2 1 | 2 5 | 22 | | -0.295261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034341 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020629 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2601 % Double Excitation Contribution (+/-): 0.0804 % / 0.6595 % ||T1||/||T2|| : 11.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.287657 | | 2 1 | 2 5 | 22 | | 0.953327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024714 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036462 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028050 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024744 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9250 % Double Excitation Contribution (+/-): 0.3907 % / 79.6843 % ||T1||/||T2|| : 0.4988 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 | 26 | | 0.434187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.791835 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.089275 Printed all double excitations greater than 0.178969 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= 0.681972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197684 5.379248 2 0.501600 13.649225 3 0.682532 18.572654 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= 0.682532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197683 5.379235 2 0.501599 13.649213 3 0.682526 18.572464 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.356524743199117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4745 % Double Excitation Contribution (+/-): 0.0568 % / 0.4686 % ||T1||/||T2|| : 13.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951272 | | 2 1 | 2 5 | 22 | | -0.295287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020880 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034340 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020630 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2603 % Double Excitation Contribution (+/-): 0.0804 % / 0.6593 % ||T1||/||T2|| : 11.5839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.287659 | | 2 1 | 2 5 | 22 | | 0.953328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024711 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036438 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028052 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024739 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0869 % Double Excitation Contribution (+/-): 0.3895 % / 79.5236 % ||T1||/||T2|| : 0.5014 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 | 26 | | 0.435974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.790742 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.089637 Printed all double excitations greater than 0.178788 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= 0.501599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197879 5.384565 2 0.501802 13.654728 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= 0.501802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197879 5.384561 2 0.501802 13.654724 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 -123.537248363343764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4778 % Double Excitation Contribution (+/-): 0.0565 % / 0.4657 % ||T1||/||T2|| : 13.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951235 | | 2 1 | 2 5 | 22 | | -0.295445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020760 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034271 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020619 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2660 % Double Excitation Contribution (+/-): 0.0794 % / 0.6545 % ||T1||/||T2|| : 11.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.287771 | | 2 1 | 2 5 | 22 | | 0.953322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024644 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036329 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028026 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024733 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017134 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198149 5.391909 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198149 5.391905 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 -123.840901402810104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4818 % Double Excitation Contribution (+/-): 0.0561 % / 0.4621 % ||T1||/||T2|| : 13.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951202 | | 2 1 | 2 5 | 22 | | -0.295602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020594 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034188 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020606 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.735632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2925175486 7.9598074036 2 0.5393410152 14.6762155839 3 0.6966544114 18.9569308496 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.746532715431485 @@ 3 2 -123.499709248881871 @@ 3 3 -123.342395852667906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9321 % Double Excitation Contribution : 5.0679 % ||T1||/||T2|| : 4.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082909 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114241 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051957 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086155 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046324 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045383 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6819 % Double Excitation Contribution : 9.3181 % ||T1||/||T2|| : 3.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.945459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.246075 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069528 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190454 Printed all double excitations greater than 0.061051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2282 % Double Excitation Contribution : 93.7718 % ||T1||/||T2|| : 0.2577 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 | 28 | | 0.221462 | | 3 1 | 1 5 | 21 | | 0.055392 | | 3 1 | 3 5 | 23 | | 0.077498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.837165 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.449721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.049913 Printed all double excitations greater than 0.193672 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= 0.696654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292581 7.961539 2 0.539392 14.677602 3 0.697246 18.973034 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= 0.697246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292580 7.961515 2 0.539391 14.677582 3 0.697237 18.972795 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.341812861213413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9381 % Double Excitation Contribution : 5.0619 % ||T1||/||T2|| : 4.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.967013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082777 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114195 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051946 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086141 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046319 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045335 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6908 % Double Excitation Contribution : 9.3092 % ||T1||/||T2|| : 3.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.945506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245940 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069493 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190463 Printed all double excitations greater than 0.061022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2769 % Double Excitation Contribution : 93.7231 % ||T1||/||T2|| : 0.2588 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 | 28 | | 0.222449 | | 3 1 | 1 5 | 21 | | 0.055451 | | 3 1 | 3 5 | 23 | | 0.077553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.836597 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.450148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.050107 Printed all double excitations greater than 0.193621 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= 0.539391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292820 7.968043 2 0.539583 14.682796 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= 0.539583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292820 7.968036 2 0.539583 14.682790 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 -123.499467648089649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9620 % Double Excitation Contribution : 5.0380 % ||T1||/||T2|| : 4.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.967132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082295 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114042 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051900 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086109 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046309 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045044 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7437 % Double Excitation Contribution : 9.2563 % ||T1||/||T2|| : 3.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.945779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245106 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069406 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190519 Printed all double excitations greater than 0.060848 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293149 7.976993 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293149 7.976982 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 -123.745901544609254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9945 % Double Excitation Contribution : 5.0055 % ||T1||/||T2|| : 4.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.967295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081622 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.113840 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051857 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086060 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046305 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044746 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.719655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1976503500 5.3783396118 2 0.5015691347 13.6483904318 3 0.6819717543 18.5573954266 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.841399914097082 @@ 3 2 -123.537481129361225 @@ 3 3 -123.357078509749357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.0568 % / 0.4688 % ||T1||/||T2|| : 13.7576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951279 | | 3 1 | 2 5 | 22 | | -0.295261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034341 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020629 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2601 % Double Excitation Contribution (+/-): 0.0804 % / 0.6595 % ||T1||/||T2|| : 11.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.287657 | | 3 1 | 2 5 | 22 | | 0.953327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024714 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036462 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028050 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024744 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9250 % Double Excitation Contribution (+/-): 0.3907 % / 79.6843 % ||T1||/||T2|| : 0.4988 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 | 28 | | 0.434187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.791835 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.089275 Printed all double excitations greater than 0.178969 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= 0.681972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197684 5.379248 2 0.501600 13.649225 3 0.682532 18.572654 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= 0.682532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197683 5.379235 2 0.501599 13.649213 3 0.682526 18.572464 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.356524743199117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4745 % Double Excitation Contribution (+/-): 0.0568 % / 0.4686 % ||T1||/||T2|| : 13.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951272 | | 3 1 | 2 5 | 22 | | -0.295287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020880 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034340 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020630 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2603 % Double Excitation Contribution (+/-): 0.0804 % / 0.6593 % ||T1||/||T2|| : 11.5839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.287659 | | 3 1 | 2 5 | 22 | | 0.953328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024711 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036438 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028052 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024739 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0869 % Double Excitation Contribution (+/-): 0.3895 % / 79.5236 % ||T1||/||T2|| : 0.5014 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 | 28 | | 0.435974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.790742 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.089637 Printed all double excitations greater than 0.178788 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= 0.501599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197879 5.384565 2 0.501802 13.654728 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= 0.501802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197879 5.384561 2 0.501802 13.654724 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 -123.537248363343764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4778 % Double Excitation Contribution (+/-): 0.0565 % / 0.4657 % ||T1||/||T2|| : 13.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951235 | | 3 1 | 2 5 | 22 | | -0.295445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020760 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034271 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020619 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2660 % Double Excitation Contribution (+/-): 0.0794 % / 0.6545 % ||T1||/||T2|| : 11.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.287771 | | 3 1 | 2 5 | 22 | | 0.953322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024644 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036329 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028026 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024733 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017134 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198149 5.391909 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198149 5.391905 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 -123.840901402810104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4818 % Double Excitation Contribution (+/-): 0.0561 % / 0.4621 % ||T1||/||T2|| : 13.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951202 | | 3 1 | 2 5 | 22 | | -0.295602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020594 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034188 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020606 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.709462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5467804037 14.8786516430 2 0.6958776574 18.9357942975 3 0.7083891404 19.2762490701 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.492269860368054 @@ 4 2 -123.343172606688682 @@ 4 3 -123.330661123628218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8074 % Double Excitation Contribution : 91.1926 % ||T1||/||T2|| : 0.3108 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 | 16 | | -0.136691 | | 3 2 | 1 1 | 11 | | -0.136691 | | 4 1 | 1 5 | 9 | | -0.216807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833188 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.320514 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.320514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.059355 Printed all double excitations greater than 0.190990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6881 % Double Excitation Contribution : 7.3119 % ||T1||/||T2|| : 3.5604 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 | 16 | | -0.651345 | | 3 2 | 1 1 | 11 | | 0.651345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.089556 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.089556 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057870 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057870 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057870 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7583 % Double Excitation Contribution : 10.2417 % ||T1||/||T2|| : 2.9604 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 | 16 | | 0.639342 | | 3 2 | 1 1 | 11 | | 0.639342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.196487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.189482 Printed all double excitations greater than 0.064005 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= 0.708389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546792 14.878978 2 0.695878 18.935799 3 0.708389 19.276249 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 -123.330661112288979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8078 % Double Excitation Contribution : 91.1922 % ||T1||/||T2|| : 0.3108 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 | 16 | | -0.136697 | | 3 2 | 1 1 | 11 | | -0.136697 | | 4 1 | 1 5 | 9 | | -0.216806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833186 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.320513 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.320513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.059356 Printed all double excitations greater than 0.190989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6881 % Double Excitation Contribution : 7.3119 % ||T1||/||T2|| : 3.5604 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 | 16 | | -0.651345 | | 3 2 | 1 1 | 11 | | 0.651345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.089556 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.089556 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057870 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057870 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057870 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7577 % Double Excitation Contribution : 10.2423 % ||T1||/||T2|| : 2.9603 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 | 16 | | 0.639340 | | 3 2 | 1 1 | 11 | | 0.639340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.196500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.189481 Printed all double excitations greater than 0.064007 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= 0.695878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546933 14.882803 2 0.695888 18.936077 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.343162233546991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8130 % Double Excitation Contribution : 91.1870 % ||T1||/||T2|| : 0.3109 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 | 16 | | -0.136733 | | 3 2 | 1 1 | 11 | | -0.136733 | | 4 1 | 1 5 | 9 | | -0.216879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833137 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.320536 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.320536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.059373 Printed all double excitations greater than 0.190984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6941 % Double Excitation Contribution : 7.3059 % ||T1||/||T2|| : 3.5620 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 | 16 | | -0.651373 | | 3 2 | 1 1 | 11 | | 0.651373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.089542 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.089542 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057822 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057822 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057822 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054059 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548505 14.925584 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548490 14.925159 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.490560730199689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9177 % Double Excitation Contribution : 91.0823 % ||T1||/||T2|| : 0.3129 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 | 16 | | -0.137584 | | 3 2 | 1 1 | 11 | | -0.137584 | | 4 1 | 1 5 | 9 | | -0.218111 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832069 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.321097 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.321097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.059725 Printed all double excitations greater than 0.190874 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.705623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5339628812 14.5298691137 2 0.6751665851 18.3722173541 3 0.7044187939 19.1682104462 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.505087382867345 @@ 4 2 -123.363883678904131 @@ 4 3 -123.334631470125473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7892 % Double Excitation Contribution (+/-): 0.5370 % / 85.6738 % ||T1||/||T2|| : 0.3999 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 | 16 | | -0.251573 | | 3 2 | 1 1 | 11 | | 0.251573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.810791 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304269 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.074268 Printed all double excitations greater than 0.185699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1078 % Double Excitation Contribution (+/-): 0.3984 % / 1.4938 % ||T1||/||T2|| : 7.2006 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 | 16 | | 0.658333 | | 2 3 | 2 1 | 17 | | -0.211852 | | 3 2 | 1 1 | 11 | | 0.658333 | | 3 2 | 2 1 | 12 | | -0.211852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031019 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.031019 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.028023 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.028023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8496 % Double Excitation Contribution (+/-): 0.3986 % / 2.7519 % ||T1||/||T2|| : 5.5445 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 | 16 | | 0.662752 | | 2 3 | 2 1 | 17 | | -0.203439 | | 3 2 | 1 1 | 11 | | -0.662752 | | 3 2 | 2 1 | 12 | | 0.203439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.105324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035499 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= 0.704419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533977 14.530257 2 0.675164 18.372157 3 0.704417 19.168157 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.334633429580222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7911 % Double Excitation Contribution (+/-): 0.5370 % / 85.6719 % ||T1||/||T2|| : 0.4000 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 | 16 | | -0.251591 | | 3 2 | 1 1 | 11 | | 0.251591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.810781 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304266 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.074273 Printed all double excitations greater than 0.185697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1078 % Double Excitation Contribution (+/-): 0.3984 % / 1.4938 % ||T1||/||T2|| : 7.2006 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 | 16 | | 0.658333 | | 2 3 | 2 1 | 17 | | -0.211852 | | 3 2 | 1 1 | 11 | | 0.658333 | | 3 2 | 2 1 | 12 | | -0.211852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031019 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.031019 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.028023 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.028023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8493 % Double Excitation Contribution (+/-): 0.3986 % / 2.7521 % ||T1||/||T2|| : 5.5443 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 | 16 | | 0.662752 | | 2 3 | 2 1 | 17 | | -0.203439 | | 3 2 | 1 1 | 11 | | -0.662752 | | 3 2 | 2 1 | 12 | | 0.203439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.105333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035500 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= 0.675164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534319 14.539564 2 0.675173 18.372400 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.363876955892010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8203 % Double Excitation Contribution (+/-): 0.5356 % / 85.6441 % ||T1||/||T2|| : 0.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.251851 | | 3 2 | 1 1 | 11 | | 0.251851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.810520 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304390 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.074351 Printed all double excitations greater than 0.185666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1114 % Double Excitation Contribution (+/-): 0.3977 % / 1.4910 % ||T1||/||T2|| : 7.2076 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 | 16 | | 0.658356 | | 2 3 | 2 1 | 17 | | -0.211836 | | 3 2 | 1 1 | 11 | | 0.658356 | | 3 2 | 2 1 | 12 | | -0.211836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031008 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.031008 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027970 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027485 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535876 14.581922 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535861 14.581526 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.503189016900066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9933 % Double Excitation Contribution (+/-): 0.5298 % / 85.4769 % ||T1||/||T2|| : 0.4034 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 | 16 | | -0.253399 | | 3 2 | 1 1 | 11 | | 0.253399 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.809249 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304725 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.074815 Printed all double excitations greater than 0.185480 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.7756226203 Total MP2 energy: -124.0205029210 Total CC2 energy: -124.0224648158 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3656974 | 9.95113 | 80261.300 | 97.76 | | ^1A1 | 2 | 0.5751085 | 15.64950 | 126221.717 | 98.24 | | ^1A1 | 3 | 0.6982376 | 19.00001 | 153245.434 | 96.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3332586 | 9.06843 | 73141.800 | 99.54 | | ^3A1 | 2 | 0.4622671 | 12.57893 | 101455.897 | 99.83 | | ^3A1 | 3 | 0.6527550 | 17.76237 | 143263.160 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2967684 | 8.07548 | 65133.128 | 97.64 | | ^1B1 | 2 | 0.5505433 | 14.98105 | 120830.294 | 97.73 | | ^1B1 | 3 | 0.7424796 | 20.20390 | 162955.442 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1935860 | 5.26774 | 42487.212 | 99.73 | | ^3B1 | 2 | 0.5003965 | 13.61648 | 109824.339 | 99.75 | | ^3B1 | 3 | 0.7239594 | 19.69994 | 158890.713 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2967684 | 8.07548 | 65133.128 | 97.64 | | ^1B2 | 2 | 0.5505433 | 14.98105 | 120830.294 | 97.73 | | ^1B2 | 3 | 0.7424796 | 20.20390 | 162955.442 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1935860 | 5.26774 | 42487.212 | 99.73 | | ^3B2 | 2 | 0.5003965 | 13.61648 | 109824.339 | 99.75 | | ^3B2 | 3 | 0.7239594 | 19.69994 | 158890.713 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6965912 | 18.95521 | 152884.105 | 96.44 | | ^1A2 | 2 | 0.6982386 | 19.00004 | 153245.666 | 95.69 | | ^1A2 | 3 | 0.8794886 | 23.93210 | 193025.433 | 85.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6748774 | 18.36435 | 148118.461 | 98.91 | | ^3A2 | 2 | 0.6945601 | 18.89994 | 152438.326 | 98.65 | | ^3A2 | 3 | 0.8518799 | 23.18083 | 186966.023 | 99.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6567674203 2 ^1A1 -123.4473563515 3 ^1A1 -123.3242272359 1 ^3A1 -123.6892062489 2 ^3A1 -123.5601977321 3 ^3A1 -123.3697098234 1 ^1B1 -123.7256964476 2 ^1B1 -123.4719214834 3 ^1B1 -123.2799851856 1 ^3B1 -123.8288788310 2 ^3B1 -123.5220683035 3 ^3B1 -123.2985054508 1 ^1B2 -123.7256964476 2 ^1B2 -123.4719214834 3 ^1B2 -123.2799851856 1 ^3B2 -123.8288788310 2 ^3B2 -123.5220683035 3 ^3B2 -123.2985054508 1 ^1A2 -123.3258735736 2 ^1A2 -123.3242261805 3 ^1A2 -123.1429762224 1 ^3A2 -123.3475874432 2 ^3A2 -123.3279046902 3 ^3A2 -123.1705849261 Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0224648158 Total CCSD energy: -124.0342514200 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3654036 | 9.94314 | 80196.827 | 95.87 | | ^1A1 | 2 | 0.5679046 | 15.45347 | 124640.662 | 94.56 | | ^1A1 | 3 | 0.5793599 | 15.76519 | 127154.804 | 18.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3355978 | 9.13208 | 73655.210 | 99.17 | | ^3A1 | 2 | 0.4673806 | 12.71807 | 102578.174 | 99.50 | | ^3A1 | 3 | 0.6503486 | 17.69689 | 142735.014 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2949006 | 8.02465 | 64723.199 | 95.40 | | ^1B1 | 2 | 0.5414944 | 14.73481 | 118844.278 | 91.71 | | ^1B1 | 3 | 0.7356320 | 20.01757 | 161452.568 | 15.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1986893 | 5.40661 | 43607.259 | 99.53 | | ^3B1 | 2 | 0.5031691 | 13.69193 | 110432.843 | 99.35 | | ^3B1 | 3 | 0.7196554 | 19.58282 | 157946.111 | 47.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2949006 | 8.02465 | 64723.199 | 95.40 | | ^1B2 | 2 | 0.5414944 | 14.73481 | 118844.278 | 91.71 | | ^1B2 | 3 | 0.7356320 | 20.01757 | 161452.568 | 15.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1986893 | 5.40661 | 43607.259 | 99.53 | | ^3B2 | 2 | 0.5031691 | 13.69193 | 110432.843 | 99.35 | | ^3B2 | 3 | 0.7196554 | 19.58282 | 157946.111 | 47.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5793598 | 15.76518 | 127154.786 | 12.27 | | ^1A2 | 2 | 0.6955548 | 18.92701 | 152656.626 | 94.45 | | ^1A2 | 3 | 0.7094616 | 19.30543 | 155708.815 | 88.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5689056 | 15.48071 | 124860.339 | 21.20 | | ^3A2 | 2 | 0.6738082 | 18.33525 | 147883.811 | 98.53 | | ^3A2 | 3 | 0.7056234 | 19.20099 | 154866.445 | 96.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6688477876 2 ^1A1 -123.4663467716 3 ^1A1 -123.4548914965 1 ^3A1 -123.6986535882 2 ^3A1 -123.5668708672 3 ^3A1 -123.3839028370 1 ^1B1 -123.7393508239 2 ^1B1 -123.4927570395 3 ^1B1 -123.2986193865 1 ^3B1 -123.8355621274 2 ^3B1 -123.5310823618 3 ^3B1 -123.3145959795 1 ^1B2 -123.7393508239 2 ^1B2 -123.4927570395 3 ^1B2 -123.2986193865 1 ^3B2 -123.8355621274 2 ^3B2 -123.5310823618 3 ^3B2 -123.3145959795 1 ^1A2 -123.4548915812 2 ^1A2 -123.3386966470 3 ^1A2 -123.3247898491 1 ^3A2 -123.4653458485 2 ^3A2 -123.3604431915 3 ^3A2 -123.3286279724 Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0342514200 Total CC3 energy: -124.0390502640 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3626752 | 9.86889 | 79597.999 | 95.36 | | ^1A1 | 2 | 0.5484907 | 14.92519 | 120379.791 | 13.66 | | ^1A1 | 3 | 0.5658831 | 15.39846 | 124196.986 | 93.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3329102 | 9.05895 | 73065.348 | 99.07 | | ^3A1 | 2 | 0.4675213 | 12.72190 | 102609.057 | 99.43 | | ^3A1 | 3 | 0.6524118 | 17.75303 | 143187.848 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2931487 | 7.97698 | 64338.707 | 94.99 | | ^1B1 | 2 | 0.5395826 | 14.68279 | 118424.695 | 90.74 | | ^1B1 | 3 | 0.6972374 | 18.97279 | 153025.921 | 6.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1981489 | 5.39190 | 43488.648 | 99.48 | | ^3B1 | 2 | 0.5018019 | 13.65472 | 110132.786 | 99.27 | | ^3B1 | 3 | 0.6825255 | 18.57246 | 149797.036 | 20.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2931487 | 7.97698 | 64338.707 | 94.99 | | ^1B2 | 2 | 0.5395826 | 14.68279 | 118424.695 | 90.74 | | ^1B2 | 3 | 0.6972374 | 18.97279 | 153025.921 | 6.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1981489 | 5.39190 | 43488.648 | 99.48 | | ^3B2 | 2 | 0.5018019 | 13.65472 | 110132.786 | 99.27 | | ^3B2 | 3 | 0.6825255 | 18.57246 | 149797.036 | 20.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5484895 | 14.92516 | 120379.537 | 8.92 | | ^1A2 | 2 | 0.6958880 | 18.93608 | 152729.768 | 92.69 | | ^1A2 | 3 | 0.7083892 | 19.27625 | 155473.447 | 89.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5358612 | 14.58153 | 117607.949 | 13.99 | | ^3A2 | 2 | 0.6751733 | 18.37240 | 148183.412 | 98.11 | | ^3A2 | 3 | 0.7044168 | 19.16816 | 154601.624 | 96.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6763750924 2 ^1A1 -123.4905595755 3 ^1A1 -123.4731671541 1 ^3A1 -123.7061400411 2 ^3A1 -123.5715289956 3 ^3A1 -123.3866384191 1 ^1B1 -123.7459015446 2 ^1B1 -123.4994676481 3 ^1B1 -123.3418128612 1 ^3B1 -123.8409014028 2 ^3B1 -123.5372483633 3 ^3B1 -123.3565247432 1 ^1B2 -123.7459015446 2 ^1B2 -123.4994676481 3 ^1B2 -123.3418128612 1 ^3B2 -123.8409014028 2 ^3B2 -123.5372483633 3 ^3B2 -123.3565247432 1 ^1A2 -123.4905607302 2 ^1A2 -123.3431622335 3 ^1A2 -123.3306611123 1 ^3A2 -123.5031890169 2 ^3A2 -123.3638769559 3 ^3A2 -123.3346334296 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1253.540 165.912 Date and time (Linux) : Wed Oct 9 15:33:27 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 minutes 54 seconds Total wall time used in DALTON: 2 minutes 46 seconds Date and time (Linux) : Wed Oct 9 15:33:27 2019 Host name : nazare078.cluster