************************************************************************ *************** 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 15:37:13 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 15:37:13 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.031 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 15:37:13 2019 Host name : nazare064.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 15:37:13 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4488 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6638 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.0123541544160446 Iter. 1: Coupled cluster CC2 energy : -124.0122275551057953 Iter. 2: Coupled cluster CC2 energy : -124.0139816994513069 Iter. 3: Coupled cluster CC2 energy : -124.0143047697480227 Iter. 4: Coupled cluster CC2 energy : -124.0142840617001951 Iter. 5: Coupled cluster CC2 energy : -124.0142821028453284 Iter. 6: Coupled cluster CC2 energy : -124.0142827811579593 Iter. 7: Coupled cluster CC2 energy : -124.0142827292937255 Iter. 8: Coupled cluster CC2 energy : -124.0142826853176246 Iter. 9: Coupled cluster CC2 energy : -124.0142826861159904 CC2 energy converged to within 0.10D-07 is -124.014282686116 Final 2-norm of the CC vector function: 2.40133323D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.7756226203 Total MP2 energy: -124.0123541544 Total CC2 energy: -124.0142826861 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3657959832 9.9538150414 2 0.5752466816 15.6532584694 3 0.6984317754 19.0052953843 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.648486702913203 @@ 1 2 -123.439036004483015 @@ 1 3 -123.315850910737382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7597 % Double Excitation Contribution : 2.2403 % ||T1||/||T2|| : 6.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.048982 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.095550 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.030713 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.040971 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.040971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2449 % Double Excitation Contribution : 1.7551 % ||T1||/||T2|| : 7.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.982294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.052636 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.031583 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.055386 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.028261 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.031564 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.055380 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.028261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6034 % Double Excitation Contribution : 3.3966 % ||T1||/||T2|| : 5.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.670413 | | 3 3 | 1 1 | 39 | | -0.670424 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.055769 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.037030 | | 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | 0.040109 | | 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | -0.040107 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055774 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.037027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036860 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3332994317 9.0695388942 2 0.4621214242 12.5749636263 3 0.6529529405 17.7677533348 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.680983254368982 @@ 1 2 -123.552161261888827 @@ 1 3 -123.361329745623621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5444 % Double Excitation Contribution (+/-): 0.0963 % / 0.3594 % ||T1||/||T2|| : 14.7811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033100 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.021807 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019461 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8272 % Double Excitation Contribution (+/-): 0.0290 % / 0.1438 % ||T1||/||T2|| : 24.0353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010334 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.010260 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015099 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199827 Printed all double excitations greater than 0.008314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9998 % Double Excitation Contribution (+/-): 0.4490 % / 0.5512 % ||T1||/||T2|| : 9.9490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.659444 | | 2 2 | 2 1 | 35 | | -0.218696 | | 3 3 | 1 1 | 39 | | 0.659319 | | 3 3 | 2 1 | 40 | | -0.218670 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021524 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038391 | | 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020002 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970629949 8.0834952875 2 0.5511648739 14.9979591467 3 0.7431970869 20.2234214748 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.717219691261732 @@ 2 2 -123.463117812215657 @@ 2 3 -123.271085599235661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6389 % Double Excitation Contribution : 2.3611 % ||T1||/||T2|| : 6.4306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.980413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052361 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.074830 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.038585 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.053510 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.038148 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.038585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7282 % Double Excitation Contribution : 2.2718 % ||T1||/||T2|| : 6.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.980105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.108824 | | 1 1 2 1 | 8 7 1 2 | 23 18 | 499 | 0.033687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4692 % Double Excitation Contribution : 4.5308 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.945665 | | 2 1 | 2 2 | 7 | | 0.224412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.043599 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077108 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.043528 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.053718 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.088788 | | 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.046416 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.054177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042571 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1937034547 5.2709391287 2 0.5006109528 13.6223169767 3 0.7246156744 19.7177955200 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.820579231413390 @@ 2 2 -123.513671733302388 @@ 2 3 -123.289667011740278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7349 % Double Excitation Contribution (+/-): 0.0488 % / 0.2164 % ||T1||/||T2|| : 19.3947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950973 | | 2 1 | 2 3 | 12 | | -0.300293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010831 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021970 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.011025 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.011068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7537 % Double Excitation Contribution (+/-): 0.0453 % / 0.2010 % ||T1||/||T2|| : 20.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.295071 | | 2 1 | 2 3 | 12 | | 0.953459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013100 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010642 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015740 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015118 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.015734 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.012980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199754 Printed all double excitations greater than 0.009925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4521 % Double Excitation Contribution (+/-): 0.5171 % / 1.0309 % ||T1||/||T2|| : 7.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.943539 | | 2 1 | 2 2 | 7 | | 0.278604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032561 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.037712 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.024902 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.026289 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.034610 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.029106 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | 0.026285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024883 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970629949 8.0834952875 2 0.5511648739 14.9979591467 3 0.7431970869 20.2234214748 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.717219691261732 @@ 3 2 -123.463117812215657 @@ 3 3 -123.271085599235661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6389 % Double Excitation Contribution : 2.3611 % ||T1||/||T2|| : 6.4306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.980413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052361 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.074830 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.038585 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.053510 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.038148 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.038585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7282 % Double Excitation Contribution : 2.2718 % ||T1||/||T2|| : 6.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.980105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.108824 | | 1 1 3 1 | 6 7 1 2 | 23 18 | 499 | 0.033687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4692 % Double Excitation Contribution : 4.5308 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.945665 | | 3 1 | 2 2 | 7 | | 0.224412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.043599 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.088788 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.046416 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.054177 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077108 | | 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.043528 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.053718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1937034547 5.2709391287 2 0.5006109528 13.6223169767 3 0.7246156744 19.7177955200 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.820579231413390 @@ 3 2 -123.513671733302388 @@ 3 3 -123.289667011740278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7349 % Double Excitation Contribution (+/-): 0.0488 % / 0.2164 % ||T1||/||T2|| : 19.3947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950973 | | 3 1 | 2 3 | 12 | | -0.300293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010831 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021970 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.011025 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.011068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7537 % Double Excitation Contribution (+/-): 0.0453 % / 0.2010 % ||T1||/||T2|| : 20.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.295071 | | 3 1 | 2 3 | 12 | | 0.953459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013100 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010642 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.015740 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015118 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.015734 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.012980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199754 Printed all double excitations greater than 0.009925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4521 % Double Excitation Contribution (+/-): 0.5171 % / 1.0309 % ||T1||/||T2|| : 7.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.943539 | | 3 1 | 2 2 | 7 | | 0.278604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034610 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.029106 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.026285 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.037712 | | 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | 0.026289 | | 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | 0.024902 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024883 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6967611876 18.9598363794 2 0.6984321657 19.0053060058 3 0.8795814409 23.9346285321 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.317521498478200 @@ 4 2 -123.315850520403956 @@ 4 3 -123.134701245223610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4390 % Double Excitation Contribution : 3.5610 % ||T1||/||T2|| : 5.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.667610 | | 3 2 | 1 1 | 7 | | 0.667610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.050453 | | 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | -0.037971 | | 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | 0.037971 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.050453 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.050453 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.050453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6954 % Double Excitation Contribution : 4.3046 % ||T1||/||T2|| : 4.7150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.667249 | | 3 2 | 1 1 | 7 | | 0.667249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.066045 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.058391 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.052630 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.052630 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.058391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8060 % Double Excitation Contribution : 14.1940 % ||T1||/||T2|| : 2.4587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.923886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.345516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.185263 Printed all double excitations greater than 0.075350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6750464832 18.3689492128 2 0.6947853489 18.9060710724 3 0.8520002012 23.1841048219 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.339236202957949 @@ 4 2 -123.319497337215310 @@ 4 3 -123.162282484913916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9115 % Double Excitation Contribution (+/-): 0.3026 % / 0.7859 % ||T1||/||T2|| : 9.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.664062 | | 2 3 | 2 1 | 13 | | -0.202437 | | 3 2 | 1 1 | 7 | | 0.664062 | | 3 2 | 2 1 | 8 | | -0.202437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.023600 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.023600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6476 % Double Excitation Contribution (+/-): 0.3340 % / 1.0184 % ||T1||/||T2|| : 8.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674942 | | 3 2 | 1 1 | 7 | | -0.674942 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.030221 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.028380 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.028380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7716 % Double Excitation Contribution (+/-): 0.0330 % / 0.1954 % ||T1||/||T2|| : 20.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.989429 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.013999 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.013999 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013791 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.016170 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.014516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199771 Printed all double excitations greater than 0.009559 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.0142826861159904 Iter. 1: Coupled cluster CCSD energy : -124.0208166130058061 Iter. 2: Coupled cluster CCSD energy : -124.0266656501142108 Iter. 3: Coupled cluster CCSD energy : -124.0265188330217967 Iter. 4: Coupled cluster CCSD energy : -124.0264992165695190 Iter. 5: Coupled cluster CCSD energy : -124.0264969755355651 Iter. 6: Coupled cluster CCSD energy : -124.0264887667351559 Iter. 7: Coupled cluster CCSD energy : -124.0264886968805342 Iter. 8: Coupled cluster CCSD energy : -124.0264887211691018 Iter. 9: Coupled cluster CCSD energy : -124.0264887214742373 CCSD energy converged to within 0.10D-07 is -124.026488721474 Final 2-norm of the CC vector function: 9.58359070D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0142826861 Total CCSD energy: -124.0264887215 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3654853307 9.9453617561 2 0.5679460429 15.4545979834 3 0.5787340123 15.7481535644 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.661003390801056 @@ 1 2 -123.458542678591201 @@ 1 3 -123.447754709161117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8510 % Double Excitation Contribution : 4.1490 % ||T1||/||T2|| : 4.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.976682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058051 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133498 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.060663 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054527 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4954 % Double Excitation Contribution : 5.5046 % ||T1||/||T2|| : 4.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.962025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.087451 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.118527 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.067367 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.118526 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.067367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1978 % Double Excitation Contribution : 81.8022 % ||T1||/||T2|| : 0.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | 0.293721 | | 2 2 | 1 1 | 34 | | -0.209179 | | 3 3 | 1 1 | 39 | | 0.209179 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.494651 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.393441 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.494651 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.393441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.085318 Printed all double excitations greater than 0.180889 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3356746374 9.1341715278 2 0.4673098229 12.7161471355 3 0.6504644301 17.7000375211 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.690814084074475 @@ 1 2 -123.559178898594368 @@ 1 3 -123.376024291419242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1675 % Double Excitation Contribution (+/-): 0.1114 % / 0.7212 % ||T1||/||T2|| : 10.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048530 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033158 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026857 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4948 % Double Excitation Contribution (+/-): 0.0343 % / 0.4709 % ||T1||/||T2|| : 14.0334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019329 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016642 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.036072 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.036072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6753 % Double Excitation Contribution (+/-): 0.4772 % / 0.8475 % ||T1||/||T2|| : 8.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.655122 | | 2 2 | 2 1 | 35 | | -0.226745 | | 3 3 | 1 1 | 39 | | 0.655038 | | 3 3 | 2 1 | 40 | | -0.226718 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.033410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023019 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2951498945 8.0314371781 2 0.5420232352 14.7492025027 3 0.7350199381 20.0009099368 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.731338826999860 @@ 2 2 -123.484465486311507 @@ 2 3 -123.291468783403602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3678 % Double Excitation Contribution : 4.6322 % ||T1||/||T2|| : 4.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074500 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.111222 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051356 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.085070 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.047117 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6427 % Double Excitation Contribution : 8.3573 % ||T1||/||T2|| : 3.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.950289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.230905 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.066405 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.092166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0667 % Double Excitation Contribution : 84.9333 % ||T1||/||T2|| : 0.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.358331 | | 2 1 | 1 2 | 6 | | 0.084785 | | 2 1 | 3 3 | 13 | | 0.078876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.777698 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.454002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.077632 Printed all double excitations greater than 0.184319 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988843634 5.4119188252 2 0.5034465407 13.6994772487 3 0.7190825863 19.5672325338 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.827604358095755 @@ 2 2 -123.523042180755468 @@ 2 3 -123.307406135198917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5260 % Double Excitation Contribution (+/-): 0.0507 % / 0.4233 % ||T1||/||T2|| : 14.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950847 | | 2 1 | 2 3 | 12 | | -0.297284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018567 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033550 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020217 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.014725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3497 % Double Excitation Contribution (+/-): 0.0661 % / 0.5842 % ||T1||/||T2|| : 12.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.288692 | | 2 1 | 2 3 | 12 | | 0.953417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023851 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.017152 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026879 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033717 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028036 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2563 % Double Excitation Contribution (+/-): 0.3342 % / 53.4095 % ||T1||/||T2|| : 0.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.617224 | | 2 1 | 1 2 | 6 | | 0.256969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.632516 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.325082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.136024 Printed all double excitations greater than 0.146620 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2951498945 8.0314371781 2 0.5420232352 14.7492025027 3 0.7350199381 20.0009099368 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.731338826999860 @@ 3 2 -123.484465486311521 @@ 3 3 -123.291468783403602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3678 % Double Excitation Contribution : 4.6322 % ||T1||/||T2|| : 4.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074500 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.111222 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051356 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.085070 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.047117 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6427 % Double Excitation Contribution : 8.3573 % ||T1||/||T2|| : 3.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.950289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.230905 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.066405 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.092166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0667 % Double Excitation Contribution : 84.9333 % ||T1||/||T2|| : 0.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.358331 | | 3 1 | 1 2 | 6 | | 0.084785 | | 3 1 | 3 3 | 13 | | 0.078876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.777698 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.454002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.077632 Printed all double excitations greater than 0.184319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988843634 5.4119188252 2 0.5034465407 13.6994772487 3 0.7190825863 19.5672325338 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.827604358095755 @@ 3 2 -123.523042180755468 @@ 3 3 -123.307406135198917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5260 % Double Excitation Contribution (+/-): 0.0507 % / 0.4233 % ||T1||/||T2|| : 14.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950847 | | 3 1 | 2 3 | 12 | | -0.297284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018567 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033550 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020217 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.014725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3497 % Double Excitation Contribution (+/-): 0.0661 % / 0.5842 % ||T1||/||T2|| : 12.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.288692 | | 3 1 | 2 3 | 12 | | 0.953417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023851 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.017152 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.026879 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033717 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028036 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2563 % Double Excitation Contribution (+/-): 0.3342 % / 53.4095 % ||T1||/||T2|| : 0.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.617224 | | 3 1 | 1 2 | 6 | | 0.256969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.632516 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.325082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.136024 Printed all double excitations greater than 0.146620 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5787352526 15.7481873157 2 0.6955922627 18.9280283141 3 0.7095218677 19.3070721463 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.447753468825553 @@ 4 2 -123.330896458763647 @@ 4 3 -123.316966853812815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2074 % Double Excitation Contribution : 87.7926 % ||T1||/||T2|| : 0.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.171312 | | 3 2 | 1 1 | 7 | | -0.171312 | | 4 1 | 1 3 | 5 | | -0.240577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.810234 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.322232 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.322232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.069878 Printed all double excitations greater than 0.187395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4144 % Double Excitation Contribution : 5.5856 % ||T1||/||T2|| : 4.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.658082 | | 3 2 | 1 1 | 7 | | 0.658082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.074543 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.074543 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.048225 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.048225 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.048225 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.194334 Printed all double excitations greater than 0.047268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2942 % Double Excitation Contribution : 11.7058 % ||T1||/||T2|| : 2.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.633110 | | 3 2 | 1 1 | 7 | | 0.633110 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.244483 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.078248 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.078248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.187930 Printed all double excitations greater than 0.068427 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5683202268 15.4647800464 2 0.6738798608 18.3372038035 3 0.7057205790 19.2036338198 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.458168494649996 @@ 4 2 -123.352608860677037 @@ 4 3 -123.320768142483061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0710 % Double Excitation Contribution (+/-): 0.4217 % / 78.5073 % ||T1||/||T2|| : 0.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.310993 | | 3 2 | 1 1 | 7 | | 0.310993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.770604 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.297395 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.297395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.091806 Printed all double excitations greater than 0.177684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5266 % Double Excitation Contribution (+/-): 0.3112 % / 1.1622 % ||T1||/||T2|| : 8.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.660700 | | 2 3 | 2 1 | 13 | | -0.210571 | | 3 2 | 1 1 | 7 | | 0.660700 | | 3 2 | 2 1 | 8 | | -0.210571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.027006 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.027006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4230 % Double Excitation Contribution (+/-): 0.3081 % / 3.2689 % ||T1||/||T2|| : 5.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662306 | | 2 3 | 2 1 | 13 | | -0.199996 | | 3 2 | 1 1 | 7 | | -0.662306 | | 3 2 | 2 1 | 8 | | 0.199996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.133776 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.038249 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.038249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037826 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.0264887214742373 Iter. 1: Coupled cluster CC3 energy : -124.0309740211591816 Iter. 2: Coupled cluster CC3 energy : -124.0309405143888313 Iter. 3: Coupled cluster CC3 energy : -124.0311678691938511 Iter. 4: Coupled cluster CC3 energy : -124.0311892894792294 Iter. 5: Coupled cluster CC3 energy : -124.0311869404204543 Iter. 6: Coupled cluster CC3 energy : -124.0311866343385674 Iter. 7: Coupled cluster CC3 energy : -124.0311866397481850 CC3 energy converged to within 0.10D-07 is -124.031186639748 Final 2-norm of the CC vector function: 3.68325957D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0264887215 Total CC3 energy: -124.0311866397 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.578734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3623940240 9.8612430222 2 0.5488786607 14.9357481212 3 0.5659569459 15.4004719010 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.668792615756701 @@ 1 2 -123.482307979038097 @@ 1 3 -123.465229693856259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3112 % Double Excitation Contribution : 4.6888 % ||T1||/||T2|| : 4.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065179 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138642 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061011 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060314 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7552 % Double Excitation Contribution : 86.2448 % ||T1||/||T2|| : 0.3994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | 0.270332 | | 2 2 | 1 1 | 34 | | -0.171289 | | 3 3 | 1 1 | 39 | | 0.171289 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514927 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.396761 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514927 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.396761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.074176 Printed all double excitations greater than 0.185736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4535 % Double Excitation Contribution : 6.5465 % ||T1||/||T2|| : 3.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.956939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089072 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.136727 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.069568 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.136727 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.069568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.193343 Printed all double excitations greater than 0.051172 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= 0.565957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362414 9.861799 2 0.549004 14.939163 3 0.565968 15.400765 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.465218904939306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3112 % Double Excitation Contribution : 4.6888 % ||T1||/||T2|| : 4.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065179 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138642 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061011 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060314 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7603 % Double Excitation Contribution : 86.2397 % ||T1||/||T2|| : 0.3994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | 0.270377 | | 2 2 | 1 1 | 34 | | -0.171325 | | 3 3 | 1 1 | 39 | | 0.171325 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514873 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.396799 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514873 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.396799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.074190 Printed all double excitations greater than 0.185731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4535 % Double Excitation Contribution : 6.5465 % ||T1||/||T2|| : 3.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.956939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089072 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.136727 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.069568 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.136727 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.069568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.193343 Printed all double excitations greater than 0.051172 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= 0.549004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362451 9.862781 2 0.549179 14.943914 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= 0.549179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362450 9.862774 2 0.549177 14.943874 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.482009361193761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3161 % Double Excitation Contribution : 4.6839 % ||T1||/||T2|| : 4.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065103 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138586 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061017 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060273 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7753 % Double Excitation Contribution : 86.2247 % ||T1||/||T2|| : 0.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | 0.270538 | | 2 2 | 1 1 | 34 | | -0.171408 | | 3 3 | 1 1 | 39 | | 0.171408 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514743 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.396873 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514743 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.396873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.074230 Printed all double excitations greater than 0.185714 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362778 9.871688 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362777 9.871676 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 -123.668409218708419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3491 % Double Excitation Contribution : 4.6509 % ||T1||/||T2|| : 4.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.064628 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138269 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061008 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059943 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043132 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.650464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3324200509 9.0456097234 2 0.4673825159 12.7181252125 3 0.6524676656 17.7545483343 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.698766588875245 @@ 1 2 -123.563804123871350 @@ 1 3 -123.378718974108637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0573 % Double Excitation Contribution (+/-): 0.1288 % / 0.8140 % ||T1||/||T2|| : 10.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050115 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033756 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029655 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019419 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 : 99.4322 % Double Excitation Contribution (+/-): 0.0395 % / 0.5283 % ||T1||/||T2|| : 13.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020954 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016840 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.037995 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.037995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3224 % Double Excitation Contribution (+/-): 0.6447 % / 1.0329 % ||T1||/||T2|| : 7.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.653421 | | 2 2 | 2 1 | 35 | | -0.227672 | | 3 3 | 1 1 | 39 | | 0.653357 | | 3 3 | 2 1 | 40 | | -0.227652 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.041488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025904 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= 0.652468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332417 9.045530 2 0.467382 12.718115 3 0.652471 17.754651 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 -123.378715210398994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0573 % Double Excitation Contribution (+/-): 0.1288 % / 0.8140 % ||T1||/||T2|| : 10.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050115 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033756 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029655 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019419 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 : 99.4322 % Double Excitation Contribution (+/-): 0.0395 % / 0.5283 % ||T1||/||T2|| : 13.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020955 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016840 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.037995 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.037995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3224 % Double Excitation Contribution (+/-): 0.6447 % / 1.0329 % ||T1||/||T2|| : 7.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.653421 | | 2 2 | 2 1 | 35 | | -0.227673 | | 3 3 | 1 1 | 39 | | 0.653357 | | 3 3 | 2 1 | 40 | | -0.227652 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.041488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025904 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= 0.467382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332767 9.055046 2 0.467448 12.719914 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.563738384981107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0636 % Double Excitation Contribution (+/-): 0.1278 % / 0.8087 % ||T1||/||T2|| : 10.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050006 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033730 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029505 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4353 % Double Excitation Contribution (+/-): 0.0392 % / 0.5256 % ||T1||/||T2|| : 13.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020857 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016830 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.037926 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.037926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015030 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332995 9.061263 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332995 9.061256 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 -123.698191604778174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0679 % Double Excitation Contribution (+/-): 0.1271 % / 0.8050 % ||T1||/||T2|| : 10.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049933 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033717 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029401 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019310 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.735020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2928092039 7.9677437470 2 0.5400216875 14.6947376191 3 0.6973588553 18.9760997444 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.738377435866710 @@ 2 2 -123.491164952290873 @@ 2 3 -123.333827784424415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9141 % Double Excitation Contribution : 5.0859 % ||T1||/||T2|| : 4.3200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.967020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083095 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114720 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051914 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086456 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045486 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046238 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6593 % Double Excitation Contribution : 9.3407 % ||T1||/||T2|| : 3.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.945403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246240 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.069881 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.096804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190430 Printed all double excitations greater than 0.061125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3424 % Double Excitation Contribution : 93.6576 % ||T1||/||T2|| : 0.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.223732 | | 2 1 | 1 3 | 11 | | 0.055500 | | 2 1 | 3 3 | 13 | | 0.077634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836815 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.448904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.050368 Printed all double excitations greater than 0.193554 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= 0.697359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292871 7.969438 2 0.540070 14.696062 3 0.697927 18.991548 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= 0.697927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292871 7.969415 2 0.540070 14.696043 3 0.697918 18.991320 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.333268440322598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9195 % Double Excitation Contribution : 5.0805 % ||T1||/||T2|| : 4.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.967047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082967 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114683 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051908 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086443 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045440 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046240 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194853 Printed all double excitations greater than 0.045080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6676 % Double Excitation Contribution : 9.3324 % ||T1||/||T2|| : 3.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.945446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246114 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.069854 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.096791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190439 Printed all double excitations greater than 0.061098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3833 % Double Excitation Contribution : 93.6167 % ||T1||/||T2|| : 0.2611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.224538 | | 2 1 | 1 3 | 11 | | 0.055560 | | 2 1 | 3 3 | 13 | | 0.077703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836264 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.449389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.050531 Printed all double excitations greater than 0.193511 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= 0.540070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293110 7.975928 2 0.540260 14.701209 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= 0.540260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293110 7.975921 2 0.540259 14.701204 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 -123.490927324128933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9432 % Double Excitation Contribution : 5.0568 % ||T1||/||T2|| : 4.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.967165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082488 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114533 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051864 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086409 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045153 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046231 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7199 % Double Excitation Contribution : 9.2801 % ||T1||/||T2|| : 3.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.945716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.245290 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.069764 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.096580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190494 Printed all double excitations greater than 0.060927 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293438 7.984851 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293438 7.984841 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 -123.737749137238723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9757 % Double Excitation Contribution : 5.0243 % ||T1||/||T2|| : 4.3478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.967328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081817 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114332 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051822 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086361 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046228 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044830 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.719083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1978658744 5.3842043291 2 0.5018989280 13.6573645653 3 0.6826427369 18.5756537933 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.833320765392912 @@ 2 2 -123.529287711712527 @@ 2 3 -123.348543902798284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4733 % Double Excitation Contribution (+/-): 0.0563 % / 0.4704 % ||T1||/||T2|| : 13.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951401 | | 2 1 | 2 3 | 12 | | -0.294820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020963 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034519 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2587 % Double Excitation Contribution (+/-): 0.0799 % / 0.6614 % ||T1||/||T2|| : 11.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.287183 | | 2 1 | 2 3 | 12 | | 0.953456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024637 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030291 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036513 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028323 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2459 % Double Excitation Contribution (+/-): 0.3926 % / 79.3615 % ||T1||/||T2|| : 0.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.437977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.790312 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.369610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.089991 Printed all double excitations greater than 0.178610 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= 0.682643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197898 5.385079 2 0.501928 13.658163 3 0.683179 18.590235 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= 0.683179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197898 5.385066 2 0.501928 13.658152 3 0.683172 18.590056 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 -123.348014614956313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.0563 % / 0.4703 % ||T1||/||T2|| : 13.7436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951393 | | 2 1 | 2 3 | 12 | | -0.294845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020940 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034518 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2589 % Double Excitation Contribution (+/-): 0.0799 % / 0.6612 % ||T1||/||T2|| : 11.5731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.287184 | | 2 1 | 2 3 | 12 | | 0.953456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024634 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030291 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036490 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028325 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4055 % Double Excitation Contribution (+/-): 0.3916 % / 79.2028 % ||T1||/||T2|| : 0.5063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.439723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.789221 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.369789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.090345 Printed all double excitations greater than 0.178431 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= 0.501928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198093 5.390381 2 0.502130 13.663646 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= 0.502130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198093 5.390377 2 0.502130 13.663642 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 -123.529057022365564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4766 % Double Excitation Contribution (+/-): 0.0560 % / 0.4674 % ||T1||/||T2|| : 13.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951356 | | 2 1 | 2 3 | 12 | | -0.295005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020819 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034449 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020728 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2647 % Double Excitation Contribution (+/-): 0.0789 % / 0.6564 % ||T1||/||T2|| : 11.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.287297 | | 2 1 | 2 3 | 12 | | 0.953450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024567 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030071 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036377 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028300 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017150 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198362 5.397700 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198362 5.397695 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 -123.832824990903774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.0556 % / 0.4638 % ||T1||/||T2|| : 13.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951323 | | 2 1 | 2 3 | 12 | | -0.295164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020654 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034366 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020715 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.735020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2928092039 7.9677437470 2 0.5400216875 14.6947376191 3 0.6973588553 18.9760997444 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.738377435866710 @@ 3 2 -123.491164952290887 @@ 3 3 -123.333827784424429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9141 % Double Excitation Contribution : 5.0859 % ||T1||/||T2|| : 4.3200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.967020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083095 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114720 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051914 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086456 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045486 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046238 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6593 % Double Excitation Contribution : 9.3407 % ||T1||/||T2|| : 3.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.945403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246240 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.069881 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.096804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190430 Printed all double excitations greater than 0.061125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3424 % Double Excitation Contribution : 93.6576 % ||T1||/||T2|| : 0.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.223732 | | 3 1 | 1 3 | 11 | | 0.055500 | | 3 1 | 3 3 | 13 | | 0.077634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836815 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.448904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.050368 Printed all double excitations greater than 0.193554 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= 0.697359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292871 7.969438 2 0.540070 14.696062 3 0.697927 18.991548 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= 0.697927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292871 7.969415 2 0.540070 14.696043 3 0.697918 18.991320 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.333268440322598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9195 % Double Excitation Contribution : 5.0805 % ||T1||/||T2|| : 4.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.967047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082967 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114683 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051908 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086443 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045440 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046240 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194853 Printed all double excitations greater than 0.045080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6676 % Double Excitation Contribution : 9.3324 % ||T1||/||T2|| : 3.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.945446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246114 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.069854 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.096791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190439 Printed all double excitations greater than 0.061098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3833 % Double Excitation Contribution : 93.6167 % ||T1||/||T2|| : 0.2611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.224538 | | 3 1 | 1 3 | 11 | | 0.055560 | | 3 1 | 3 3 | 13 | | 0.077703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836264 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.449389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.050531 Printed all double excitations greater than 0.193511 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= 0.540070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293110 7.975928 2 0.540260 14.701209 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= 0.540260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293110 7.975921 2 0.540259 14.701204 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 -123.490927324128947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9432 % Double Excitation Contribution : 5.0568 % ||T1||/||T2|| : 4.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.967165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082488 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114533 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051864 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086409 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045153 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046231 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7199 % Double Excitation Contribution : 9.2801 % ||T1||/||T2|| : 3.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.945716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.245290 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.069764 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.096580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190494 Printed all double excitations greater than 0.060927 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293438 7.984851 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293438 7.984841 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 -123.737749137238723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9757 % Double Excitation Contribution : 5.0243 % ||T1||/||T2|| : 4.3478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.967328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081817 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114332 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051822 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086361 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046228 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044830 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.719083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1978658744 5.3842043291 2 0.5018989280 13.6573645653 3 0.6826427369 18.5756537933 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.833320765392912 @@ 3 2 -123.529287711712541 @@ 3 3 -123.348543902798284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4733 % Double Excitation Contribution (+/-): 0.0563 % / 0.4704 % ||T1||/||T2|| : 13.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951401 | | 3 1 | 2 3 | 12 | | -0.294820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020963 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034519 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2587 % Double Excitation Contribution (+/-): 0.0799 % / 0.6614 % ||T1||/||T2|| : 11.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.287183 | | 3 1 | 2 3 | 12 | | 0.953456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024637 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030291 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036513 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028323 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2459 % Double Excitation Contribution (+/-): 0.3926 % / 79.3615 % ||T1||/||T2|| : 0.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.437977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.790312 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.369610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.089991 Printed all double excitations greater than 0.178610 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= 0.682643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197898 5.385079 2 0.501928 13.658163 3 0.683179 18.590235 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= 0.683179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197898 5.385066 2 0.501928 13.658152 3 0.683172 18.590056 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 -123.348014614956313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.0563 % / 0.4703 % ||T1||/||T2|| : 13.7436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951393 | | 3 1 | 2 3 | 12 | | -0.294845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020940 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034518 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2589 % Double Excitation Contribution (+/-): 0.0799 % / 0.6612 % ||T1||/||T2|| : 11.5731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.287184 | | 3 1 | 2 3 | 12 | | 0.953456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024634 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030291 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036490 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028325 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4055 % Double Excitation Contribution (+/-): 0.3916 % / 79.2028 % ||T1||/||T2|| : 0.5063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.439723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.789221 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.369789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.090345 Printed all double excitations greater than 0.178431 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= 0.501928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198093 5.390381 2 0.502130 13.663646 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= 0.502130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198093 5.390377 2 0.502130 13.663642 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 -123.529057022365578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4766 % Double Excitation Contribution (+/-): 0.0560 % / 0.4674 % ||T1||/||T2|| : 13.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951356 | | 3 1 | 2 3 | 12 | | -0.295005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020819 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034449 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020728 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2647 % Double Excitation Contribution (+/-): 0.0789 % / 0.6564 % ||T1||/||T2|| : 11.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.287297 | | 3 1 | 2 3 | 12 | | 0.953450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024567 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030071 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036377 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028300 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017150 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198362 5.397700 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198362 5.397695 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 -123.832824990903774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.0556 % / 0.4638 % ||T1||/||T2|| : 13.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951323 | | 3 1 | 2 3 | 12 | | -0.295164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020654 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034366 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020715 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014414 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.709522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5474941892 14.8980747348 2 0.6958751471 18.9357259899 3 0.7084727534 19.2785242940 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.483692450557214 @@ 4 2 -123.335311492649751 @@ 4 3 -123.322713886387575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8863 % Double Excitation Contribution : 91.1137 % ||T1||/||T2|| : 0.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.137626 | | 3 2 | 1 1 | 7 | | -0.137626 | | 4 1 | 1 3 | 5 | | -0.217342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832943 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320132 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.059620 Printed all double excitations greater than 0.190907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6973 % Double Excitation Contribution : 7.3027 % ||T1||/||T2|| : 3.5628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.651436 | | 3 2 | 1 1 | 7 | | 0.651436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089236 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.089236 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057853 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057853 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057853 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.192559 Printed all double excitations greater than 0.054047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7039 % Double Excitation Contribution : 10.2961 % ||T1||/||T2|| : 2.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.639177 | | 3 2 | 1 1 | 7 | | 0.639177 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.197686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.189424 Printed all double excitations greater than 0.064175 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= 0.708473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547506 14.898391 2 0.695875 18.935731 3 0.708473 19.278525 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 -123.322713876011775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8867 % Double Excitation Contribution : 91.1133 % ||T1||/||T2|| : 0.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.137632 | | 3 2 | 1 1 | 7 | | -0.137632 | | 4 1 | 1 3 | 5 | | -0.217341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832941 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320131 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.059621 Printed all double excitations greater than 0.190907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6973 % Double Excitation Contribution : 7.3027 % ||T1||/||T2|| : 3.5628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.651436 | | 3 2 | 1 1 | 7 | | 0.651436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089236 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.089236 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057853 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057853 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057853 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.192559 Printed all double excitations greater than 0.054047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7033 % Double Excitation Contribution : 10.2967 % ||T1||/||T2|| : 2.9516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.639174 | | 3 2 | 1 1 | 7 | | 0.639174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.197699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.189424 Printed all double excitations greater than 0.064177 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= 0.695875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547646 14.902206 2 0.695885 18.935996 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 -123.335301564234683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8923 % Double Excitation Contribution : 91.1077 % ||T1||/||T2|| : 0.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.137668 | | 3 2 | 1 1 | 7 | | -0.137668 | | 4 1 | 1 3 | 5 | | -0.217422 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832897 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320146 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.059640 Printed all double excitations greater than 0.190901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7033 % Double Excitation Contribution : 7.2967 % ||T1||/||T2|| : 3.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.651464 | | 3 2 | 1 1 | 7 | | 0.651464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089222 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.089222 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057805 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057805 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057805 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.192565 Printed all double excitations greater than 0.054025 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549195 14.944343 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549179 14.943929 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.482007322687039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9939 % Double Excitation Contribution : 91.0061 % ||T1||/||T2|| : 0.3144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.138444 | | 3 2 | 1 1 | 7 | | -0.138444 | | 4 1 | 1 3 | 5 | | -0.218681 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831844 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320716 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.059980 Printed all double excitations greater than 0.190794 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.705721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5348058840 14.5528083884 2 0.6751823431 18.3726461504 3 0.7045397401 19.1715015592 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.496380755706596 @@ 4 2 -123.356004296628356 @@ 4 3 -123.326646899643578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9673 % Double Excitation Contribution (+/-): 0.5400 % / 85.4927 % ||T1||/||T2|| : 0.4029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.253229 | | 3 2 | 1 1 | 7 | | 0.253229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.810242 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303446 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.074746 Printed all double excitations greater than 0.185508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1060 % Double Excitation Contribution (+/-): 0.3993 % / 1.4947 % ||T1||/||T2|| : 7.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.658399 | | 2 3 | 2 1 | 13 | | -0.211596 | | 3 2 | 1 1 | 7 | | 0.658399 | | 3 2 | 2 1 | 8 | | -0.211596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.031010 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.031010 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.028014 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.028014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8282 % Double Excitation Contribution (+/-): 0.3994 % / 2.7724 % ||T1||/||T2|| : 5.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662764 | | 2 3 | 2 1 | 13 | | -0.203134 | | 3 2 | 1 1 | 7 | | -0.662764 | | 3 2 | 2 1 | 8 | | 0.203134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035619 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= 0.704540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534820 14.553184 2 0.675180 18.372587 3 0.704538 19.171449 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 -123.326648814195380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9691 % Double Excitation Contribution (+/-): 0.5400 % / 85.4909 % ||T1||/||T2|| : 0.4030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.253245 | | 3 2 | 1 1 | 7 | | 0.253245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.810233 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303443 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.074751 Printed all double excitations greater than 0.185506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1060 % Double Excitation Contribution (+/-): 0.3993 % / 1.4947 % ||T1||/||T2|| : 7.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.658399 | | 2 3 | 2 1 | 13 | | -0.211596 | | 3 2 | 1 1 | 7 | | 0.658399 | | 3 2 | 2 1 | 8 | | -0.211596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.031010 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.031010 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.028014 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.028014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8280 % Double Excitation Contribution (+/-): 0.3994 % / 2.7726 % ||T1||/||T2|| : 5.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662763 | | 2 3 | 2 1 | 13 | | -0.203134 | | 3 2 | 1 1 | 7 | | -0.662763 | | 3 2 | 2 1 | 8 | | 0.203134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035620 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= 0.675180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535150 14.562178 2 0.675189 18.372836 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 -123.355997319793943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9904 % Double Excitation Contribution (+/-): 0.5387 % / 85.4709 % ||T1||/||T2|| : 0.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.253434 | | 3 2 | 1 1 | 7 | | 0.253434 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.810021 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303565 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.074807 Printed all double excitations greater than 0.185483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1096 % Double Excitation Contribution (+/-): 0.3986 % / 1.4918 % ||T1||/||T2|| : 7.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.658422 | | 2 3 | 2 1 | 13 | | -0.211582 | | 3 2 | 1 1 | 7 | | 0.658422 | | 3 2 | 2 1 | 8 | | -0.211582 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030999 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.030999 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027961 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027498 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536691 14.604104 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536677 14.603717 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.494509903870025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1707 % Double Excitation Contribution (+/-): 0.5328 % / 85.2965 % ||T1||/||T2|| : 0.4063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.255035 | | 3 2 | 1 1 | 7 | | 0.255035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.808695 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303915 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.075288 Printed all double excitations greater than 0.185288 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.7756226203 Total MP2 energy: -124.0123541544 Total CC2 energy: -124.0142826861 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3657960 | 9.95382 | 80282.938 | 97.76 | | ^1A1 | 2 | 0.5752467 | 15.65326 | 126252.052 | 98.24 | | ^1A1 | 3 | 0.6984318 | 19.00530 | 153288.055 | 96.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3332994 | 9.06954 | 73150.769 | 99.54 | | ^3A1 | 2 | 0.4621214 | 12.57496 | 101423.928 | 99.83 | | ^3A1 | 3 | 0.6529529 | 17.76775 | 143306.605 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2970630 | 8.08350 | 65197.791 | 97.64 | | ^1B1 | 2 | 0.5511649 | 14.99796 | 120966.706 | 97.73 | | ^1B1 | 3 | 0.7431971 | 20.22342 | 163112.905 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1937035 | 5.27094 | 42512.994 | 99.73 | | ^3B1 | 2 | 0.5006110 | 13.62232 | 109871.403 | 99.75 | | ^3B1 | 3 | 0.7246157 | 19.71780 | 159034.757 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2970630 | 8.08350 | 65197.791 | 97.64 | | ^1B2 | 2 | 0.5511649 | 14.99796 | 120966.706 | 97.73 | | ^1B2 | 3 | 0.7431971 | 20.22342 | 163112.905 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1937035 | 5.27094 | 42512.994 | 99.73 | | ^3B2 | 2 | 0.5006110 | 13.62232 | 109871.403 | 99.75 | | ^3B2 | 3 | 0.7246157 | 19.71780 | 159034.757 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6967612 | 18.95984 | 152921.403 | 96.44 | | ^1A2 | 2 | 0.6984322 | 19.00531 | 153288.141 | 95.70 | | ^1A2 | 3 | 0.8795814 | 23.93463 | 193045.811 | 85.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6750465 | 18.36895 | 148155.577 | 98.91 | | ^3A2 | 2 | 0.6947853 | 18.90607 | 152487.757 | 98.65 | | ^3A2 | 3 | 0.8520002 | 23.18410 | 186992.428 | 99.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6484867029 2 ^1A1 -123.4390360045 3 ^1A1 -123.3158509107 1 ^3A1 -123.6809832544 2 ^3A1 -123.5521612619 3 ^3A1 -123.3613297456 1 ^1B1 -123.7172196913 2 ^1B1 -123.4631178122 3 ^1B1 -123.2710855992 1 ^3B1 -123.8205792314 2 ^3B1 -123.5136717333 3 ^3B1 -123.2896670117 1 ^1B2 -123.7172196913 2 ^1B2 -123.4631178122 3 ^1B2 -123.2710855992 1 ^3B2 -123.8205792314 2 ^3B2 -123.5136717333 3 ^3B2 -123.2896670117 1 ^1A2 -123.3175214985 2 ^1A2 -123.3158505204 3 ^1A2 -123.1347012452 1 ^3A2 -123.3392362030 2 ^3A2 -123.3194973372 3 ^3A2 -123.1622824849 Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0142826861 Total CCSD energy: -124.0264887215 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3654853 | 9.94536 | 80214.757 | 95.85 | | ^1A1 | 2 | 0.5679460 | 15.45460 | 124649.747 | 94.50 | | ^1A1 | 3 | 0.5787340 | 15.74815 | 127017.433 | 18.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3356746 | 9.13417 | 73672.067 | 99.17 | | ^3A1 | 2 | 0.4673098 | 12.71615 | 102562.650 | 99.49 | | ^3A1 | 3 | 0.6504644 | 17.70004 | 142760.440 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2951499 | 8.03144 | 64777.914 | 95.37 | | ^1B1 | 2 | 0.5420232 | 14.74920 | 118960.349 | 91.64 | | ^1B1 | 3 | 0.7350199 | 20.00091 | 161318.228 | 15.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1988844 | 5.41192 | 43650.072 | 99.53 | | ^3B1 | 2 | 0.5034465 | 13.69948 | 110493.743 | 99.35 | | ^3B1 | 3 | 0.7190826 | 19.56723 | 157820.384 | 46.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2951499 | 8.03144 | 64777.914 | 95.37 | | ^1B2 | 2 | 0.5420232 | 14.74920 | 118960.349 | 91.64 | | ^1B2 | 3 | 0.7350199 | 20.00091 | 161318.228 | 15.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1988844 | 5.41192 | 43650.072 | 99.53 | | ^3B2 | 2 | 0.5034465 | 13.69948 | 110493.743 | 99.35 | | ^3B2 | 3 | 0.7190826 | 19.56723 | 157820.384 | 46.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5787353 | 15.74819 | 127017.705 | 12.21 | | ^1A2 | 2 | 0.6955923 | 18.92803 | 152664.854 | 94.41 | | ^1A2 | 3 | 0.7095219 | 19.30707 | 155722.049 | 88.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5683202 | 15.46478 | 124731.871 | 21.07 | | ^3A2 | 2 | 0.6738799 | 18.33720 | 147899.533 | 98.53 | | ^3A2 | 3 | 0.7057206 | 19.20363 | 154887.762 | 96.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6610033908 2 ^1A1 -123.4585426786 3 ^1A1 -123.4477547092 1 ^3A1 -123.6908140841 2 ^3A1 -123.5591788986 3 ^3A1 -123.3760242914 1 ^1B1 -123.7313388270 2 ^1B1 -123.4844654863 3 ^1B1 -123.2914687834 1 ^3B1 -123.8276043581 2 ^3B1 -123.5230421808 3 ^3B1 -123.3074061352 1 ^1B2 -123.7313388270 2 ^1B2 -123.4844654863 3 ^1B2 -123.2914687834 1 ^3B2 -123.8276043581 2 ^3B2 -123.5230421808 3 ^3B2 -123.3074061352 1 ^1A2 -123.4477534688 2 ^1A2 -123.3308964588 3 ^1A2 -123.3169668538 1 ^3A2 -123.4581684946 2 ^3A2 -123.3526088607 3 ^3A2 -123.3207681425 Total SCF energy: -123.7756226203 Total RSTAR energy: -124.0264887215 Total CC3 energy: -124.0311866397 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3627774 | 9.87168 | 79620.440 | 95.35 | | ^1A1 | 2 | 0.5491773 | 14.94387 | 120530.480 | 13.78 | | ^1A1 | 3 | 0.5659677 | 15.40077 | 124215.559 | 93.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3329950 | 9.06126 | 73083.962 | 99.07 | | ^3A1 | 2 | 0.4674483 | 12.71991 | 102593.032 | 99.44 | | ^3A1 | 3 | 0.6524714 | 17.75465 | 143200.925 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2934375 | 7.98484 | 64402.087 | 94.98 | | ^1B1 | 2 | 0.5402593 | 14.70120 | 118573.213 | 90.72 | | ^1B1 | 3 | 0.6979182 | 18.99132 | 153175.338 | 6.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1983616 | 5.39770 | 43535.349 | 99.48 | | ^3B1 | 2 | 0.5021296 | 13.66364 | 110204.712 | 99.26 | | ^3B1 | 3 | 0.6831720 | 18.59006 | 149938.927 | 20.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2934375 | 7.98484 | 64402.087 | 94.98 | | ^1B2 | 2 | 0.5402593 | 14.70120 | 118573.213 | 90.72 | | ^1B2 | 3 | 0.6979182 | 18.99132 | 153175.338 | 6.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1983616 | 5.39770 | 43535.349 | 99.48 | | ^3B2 | 2 | 0.5021296 | 13.66364 | 110204.712 | 99.26 | | ^3B2 | 3 | 0.6831720 | 18.59006 | 149938.927 | 20.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5491793 | 14.94393 | 120530.927 | 8.99 | | ^1A2 | 2 | 0.6958851 | 18.93600 | 152729.119 | 92.70 | | ^1A2 | 3 | 0.7084728 | 19.27852 | 155491.797 | 89.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5366767 | 14.60372 | 117786.928 | 14.17 | | ^3A2 | 2 | 0.6751893 | 18.37284 | 148186.926 | 98.11 | | ^3A2 | 3 | 0.7045378 | 19.17145 | 154628.178 | 96.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6684092187 2 ^1A1 -123.4820093612 3 ^1A1 -123.4652189049 1 ^3A1 -123.6981916048 2 ^3A1 -123.5637383850 3 ^3A1 -123.3787152104 1 ^1B1 -123.7377491372 2 ^1B1 -123.4909273241 3 ^1B1 -123.3332684403 1 ^3B1 -123.8328249909 2 ^3B1 -123.5290570224 3 ^3B1 -123.3480146150 1 ^1B2 -123.7377491372 2 ^1B2 -123.4909273241 3 ^1B2 -123.3332684403 1 ^3B2 -123.8328249909 2 ^3B2 -123.5290570224 3 ^3B2 -123.3480146150 1 ^1A2 -123.4820073227 2 ^1A2 -123.3353015642 3 ^1A2 -123.3227138760 1 ^3A2 -123.4945099039 2 ^3A2 -123.3559973198 3 ^3A2 -123.3266488142 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 749.405 109.646 Date and time (Linux) : Wed Oct 9 15:39:03 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 30 seconds Total wall time used in DALTON: 1 minute 50 seconds Date and time (Linux) : Wed Oct 9 15:39:03 2019 Host name : nazare064.cluster