************************************************************************ *************** 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 17:20:29 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.35169115 Isotope 1 1 : 0.00000000 0.00000000 2.44830885 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3516911500 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.934691 0.000000 1.000000 0.000000 IC 1.934691 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 261219.49 MHz ( 8.713344 cm-1) @ Nuclear repulsion energy : 1.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.39323540 3.54125093 11.81234164 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 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 -2.486334 -0.581332 -0.168115 -0.068219 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:20:29 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 -7.94317690372 5.39D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.962933 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97795403401 1.41D-01 -3.48D-02 2 0 0 0 Virial theorem: -V/T = 1.988643 @ MULPOP Li 0.26; H -0.26; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98096956942 2.33D-02 -3.02D-03 2 0 0 0 Virial theorem: -V/T = 1.994359 @ MULPOP Li 0.10; H -0.10; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98111264465 2.65D-03 -1.43D-04 2 0 0 0 Virial theorem: -V/T = 1.994898 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 5 -7.98111506016 3.32D-04 -2.42D-06 2 0 0 0 Virial theorem: -V/T = 1.994869 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 6 -7.98111512236 1.07D-04 -6.22D-08 2 0 0 0 Virial theorem: -V/T = 1.994864 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 7 -7.98111513017 1.44D-05 -7.81D-09 2 0 0 0 Virial theorem: -V/T = 1.994861 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 8 -7.98111513028 1.68D-06 -1.11D-10 2 0 0 0 Virial theorem: -V/T = 1.994861 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 9 -7.98111513028 2.71D-07 -8.76D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.981115130281 2.71D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44236640 -0.30657385 0.00369936 0.09942319 0.15122318 0.29817146 0.36970679 0.66381427 0.72582553 0.94049505 2.03493679 2 B1 0.04370952 0.18094980 0.36470587 1.80030080 3 B2 0.04370952 0.18094980 0.36470587 1.80030080 4 A2 0.36970679 E(LUMO) : 0.00369936 au (symmetry 1) - E(HOMO) : -0.30657385 au (symmetry 1) ------------------------------------------ gap : 0.31027321 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.981115130281 @ Nuclear repulsion: 1.071428571429 @ Electronic energy: -9.052543701710 @ Final gradient norm: 0.000000270762 Date and time (Linux) : Wed Oct 9 17:20:29 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9971 -0.0254 0.1225 -0.0117 -0.3536 -0.2605 -0.0000 2 Li :s -0.0037 0.3368 0.0680 0.0112 -1.2026 -0.7644 -0.0000 3 Li :s -0.0035 0.0989 -0.8339 0.7413 1.5941 0.4325 0.0000 4 Li :pz -0.0162 0.3071 0.1841 -0.3309 0.8401 -0.6902 -0.0000 5 Li :pz 0.0031 -0.0032 0.4963 1.0916 -0.3385 0.2503 -0.0000 6 Li :dxx 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 -0.5000 7 Li :dyy 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 0.5000 8 Li :dzz -0.0048 0.0311 -0.0299 0.0161 -0.0711 0.3743 -0.0000 9 H :s 0.0082 0.6890 0.1158 -0.1616 0.0348 0.1693 0.0000 10 H :s 0.0121 -0.1424 0.0609 -0.4690 -0.3922 0.3167 0.0000 11 H :pz -0.0013 -0.0150 -0.0025 0.0069 0.0205 0.0048 0.0000 Orbital 8 9 10 11 1 Li :s 1.4390 -0.4829 -0.2557 -1.1213 2 Li :s 3.6684 -2.7274 -1.2855 -2.9971 3 Li :s -0.0298 -0.4896 0.1745 0.0545 4 Li :pz 2.7111 0.8082 -0.4952 -1.7153 5 Li :pz -0.0294 -0.0908 0.3092 0.1668 6 Li :dxx -0.6747 0.8544 0.4373 0.5515 7 Li :dyy -0.6747 0.8544 0.4373 0.5515 8 Li :dzz 0.6909 1.3096 -0.0063 -0.0912 9 H :s 0.2255 -0.5077 2.4072 -0.0409 10 H :s -4.4954 -0.5990 -2.0479 2.4493 11 H :pz -0.0011 0.0123 -0.0367 -1.2093 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0731 -1.2702 0.1502 -0.2302 2 Li :px 0.9507 0.8602 -0.0511 0.0720 3 Li :dxz -0.0520 0.1160 0.9949 -0.3185 4 H :px 0.0083 -0.0102 -0.0084 1.0680 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0731 -1.2702 0.1502 -0.2302 2 Li :py 0.9507 0.8602 -0.0511 0.0720 3 Li :dyz -0.0520 0.1160 0.9949 -0.3185 4 H :py 0.0083 -0.0102 -0.0084 1.0680 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:29 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -8.0055143189403299 Iter. 1: Coupled cluster CC2 energy : -8.0055124962847337 Iter. 2: Coupled cluster CC2 energy : -8.0056292277711822 Iter. 3: Coupled cluster CC2 energy : -8.0056402701290565 Iter. 4: Coupled cluster CC2 energy : -8.0056375609440309 Iter. 5: Coupled cluster CC2 energy : -8.0056378311990546 Iter. 6: Coupled cluster CC2 energy : -8.0056378615520831 Iter. 7: Coupled cluster CC2 energy : -8.0056378557217283 CC2 energy converged to within 0.10D-07 is -8.005637855722 Final 2-norm of the CC vector function: 1.37169228D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811151303 Total MP2 energy: -8.0055143189 Total CC2 energy: -8.0056378557 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427607412 3.8847173800 2 0.2511089551 6.8330222549 3 0.2854148731 7.7665337718 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.862877114482626 @@ 1 2 -7.754528900654167 @@ 1 3 -7.720222982596462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1269 % Double Excitation Contribution : 3.8731 % ||T1||/||T2|| : 4.9819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.938136 | | 1 1 | 3 2 | 12 | | 0.250263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.094861 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.121453 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.079007 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.063838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2734 % Double Excitation Contribution : 2.7266 % ||T1||/||T2|| : 5.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.969298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.051103 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118229 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.035847 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.051732 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8287 % Double Excitation Contribution : 4.1713 % ||T1||/||T2|| : 4.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.264360 | | 1 1 | 3 2 | 12 | | 0.931727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.104594 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.116647 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082936 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040848 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1231352542 3.3506807124 2 0.2183766100 5.9423298382 3 0.2857576339 7.7758607678 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.882502601500957 @@ 1 2 -7.787261245685507 @@ 1 3 -7.719880221790243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4952 % Double Excitation Contribution (+/-): 0.0016 % / 0.5031 % ||T1||/||T2|| : 14.0397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.897088 | | 1 1 | 2 2 | 11 | | -0.335148 | | 1 1 | 3 2 | 12 | | 0.204448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040935 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037296 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3994 % Double Excitation Contribution (+/-): 0.0009 % / 0.5997 % ||T1||/||T2|| : 12.8643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.308038 | | 1 1 | 2 2 | 11 | | 0.903323 | | 1 1 | 3 2 | 12 | | 0.231147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.056204 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.018707 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.023780 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.0016 % / 0.9711 % ||T1||/||T2|| : 10.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.272651 | | 1 1 | 3 2 | 12 | | 0.944018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036651 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.039885 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.055406 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042039 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801007661 4.9007911430 2 0.2853552480 7.7649112895 3 0.4515089600 12.2861837837 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.825537089614933 @@ 2 2 -7.720282607727747 @@ 2 3 -7.554128895761714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4333 % Double Excitation Contribution : 4.5667 % ||T1||/||T2|| : 4.5714 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 | 5 | | 0.911110 | | 2 1 | 2 2 | 6 | | -0.348408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.098598 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.123245 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086425 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067490 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9707 % Double Excitation Contribution : 4.0293 % ||T1||/||T2|| : 4.8804 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 | 5 | | 0.350668 | | 2 1 | 2 2 | 6 | | 0.913488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068058 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.085444 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.094773 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.095209 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8148 % Double Excitation Contribution : 3.1852 % ||T1||/||T2|| : 5.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.981919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.049281 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.044085 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.060976 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084646 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.078380 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1618282606 4.4035709761 2 0.2743198170 7.4646219363 3 0.4049653178 11.0196668539 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.843809595088469 @@ 2 2 -7.731318038738683 @@ 2 3 -7.600672537938276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4207 % Double Excitation Contribution (+/-): 0.0012 % / 0.5780 % ||T1||/||T2|| : 13.1005 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 | 5 | | 0.863225 | | 2 1 | 2 2 | 6 | | -0.460434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030647 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045520 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030046 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1662 % Double Excitation Contribution (+/-): 0.0012 % / 0.8326 % ||T1||/||T2|| : 10.9056 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 | 5 | | 0.484147 | | 2 1 | 2 2 | 6 | | 0.850156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027334 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039338 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023453 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020230 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.032551 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.043749 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029874 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3783 % Double Excitation Contribution (+/-): 0.0011 % / 0.6206 % ||T1||/||T2|| : 12.6430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.246863 | | 2 1 | 3 2 | 7 | | -0.961727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021324 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019147 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035060 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040102 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031078 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015770 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801007661 4.9007911430 2 0.2853552480 7.7649112895 3 0.4515089600 12.2861837837 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.825537089614934 @@ 3 2 -7.720282607727749 @@ 3 3 -7.554128895761714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4333 % Double Excitation Contribution : 4.5667 % ||T1||/||T2|| : 4.5714 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 | 5 | | 0.911110 | | 3 1 | 2 2 | 6 | | -0.348408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.098598 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.123245 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086425 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067490 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9707 % Double Excitation Contribution : 4.0293 % ||T1||/||T2|| : 4.8804 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 | 5 | | 0.350668 | | 3 1 | 2 2 | 6 | | 0.913488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068058 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.085444 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.094773 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.095209 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8148 % Double Excitation Contribution : 3.1852 % ||T1||/||T2|| : 5.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.981919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.049281 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.044085 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.060976 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084646 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.078380 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1618282606 4.4035709761 2 0.2743198170 7.4646219363 3 0.4049653178 11.0196668539 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.843809595088469 @@ 3 2 -7.731318038738685 @@ 3 3 -7.600672537938276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4207 % Double Excitation Contribution (+/-): 0.0012 % / 0.5780 % ||T1||/||T2|| : 13.1005 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 | 5 | | 0.863225 | | 3 1 | 2 2 | 6 | | -0.460434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030647 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045520 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030046 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1662 % Double Excitation Contribution (+/-): 0.0012 % / 0.8326 % ||T1||/||T2|| : 10.9056 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 | 5 | | 0.484147 | | 3 1 | 2 2 | 6 | | 0.850156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027334 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039338 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023453 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020230 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.032551 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.043749 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029874 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3783 % Double Excitation Contribution (+/-): 0.0011 % / 0.6206 % ||T1||/||T2|| : 12.6430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.246863 | | 3 1 | 3 2 | 7 | | -0.961727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021324 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019147 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035060 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040102 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031078 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015770 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4384911327 11.9319506838 2 0.7012687275 19.0824927780 3 0.8378070131 22.7978885270 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.567146723048168 @@ 4 2 -7.304369128236966 @@ 4 3 -7.167830842631968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2490 % Double Excitation Contribution : 4.7510 % ||T1||/||T2|| : 4.4775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.975955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.053047 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044339 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044339 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.052929 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.089777 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.103117 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.101761 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2422 % Double Excitation Contribution : 99.7578 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.049212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009842 Printed all double excitations greater than 0.199758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4372216995 11.8974076501 2 0.7005667340 19.0633905635 3 0.8378070127 22.7978885177 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.568416156217380 @@ 4 2 -7.305071121725527 @@ 4 3 -7.167830842974430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3626 % Double Excitation Contribution (+/-): 0.0009 % / 0.6364 % ||T1||/||T2|| : 12.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996808 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.035773 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.046608 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.038338 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0056378557217283 Iter. 1: Coupled cluster CCSD energy : -8.0114136205216706 Iter. 2: Coupled cluster CCSD energy : -8.0137772392244120 Iter. 3: Coupled cluster CCSD energy : -8.0139045662285486 Iter. 4: Coupled cluster CCSD energy : -8.0139744042594181 Iter. 5: Coupled cluster CCSD energy : -8.0139663557342384 Iter. 6: Coupled cluster CCSD energy : -8.0139652178595693 Iter. 7: Coupled cluster CCSD energy : -8.0139675327216686 Iter. 8: Coupled cluster CCSD energy : -8.0139680761083607 Iter. 9: Coupled cluster CCSD energy : -8.0139680328820386 Iter. 10: Coupled cluster CCSD energy : -8.0139680176444816 Iter. 11: Coupled cluster CCSD energy : -8.0139680211624320 CCSD energy converged to within 0.10D-07 is -8.013968021162 Final 2-norm of the CC vector function: 3.91814167D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0056378557 Total CCSD energy: -8.0139680212 +--------------------------------------------+ ! 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: 264 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 0.1335511262 3.6341110060 2 0.2419392676 6.5835023674 3 0.2785774106 7.5804769513 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.880416894989592 @@ 1 2 -7.772028753516501 @@ 1 3 -7.735390610589731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9880 % Double Excitation Contribution : 9.0120 % ||T1||/||T2|| : 3.1775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.908890 | | 1 1 | 3 2 | 12 | | 0.249397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.117650 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.177909 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.136920 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190775 Printed all double excitations greater than 0.060040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9457 % Double Excitation Contribution : 7.0543 % ||T1||/||T2|| : 3.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.942302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091046 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169431 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104163 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192817 Printed all double excitations greater than 0.053120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5938 % Double Excitation Contribution : 8.4062 % ||T1||/||T2|| : 3.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.272463 | | 1 1 | 3 2 | 12 | | 0.904919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.119940 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.160765 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.134162 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.129474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057987 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.1201109355 3.2683848148 2 0.2154055913 5.8614843064 3 0.2782189038 7.5707214845 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893857085620709 @@ 1 2 -7.798562429843454 @@ 1 3 -7.735749117411109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7458 % Double Excitation Contribution (+/-): 0.0022 % / 1.2520 % ||T1||/||T2|| : 8.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904281 | | 1 1 | 2 2 | 11 | | -0.304640 | | 1 1 | 3 2 | 12 | | 0.217558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059981 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056899 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5590 % Double Excitation Contribution (+/-): 0.0009 % / 1.4401 % ||T1||/||T2|| : 8.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.252895 | | 1 1 | 2 2 | 11 | | 0.917001 | | 1 1 | 3 2 | 12 | | 0.228301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078802 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025488 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044590 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7553 % Double Excitation Contribution (+/-): 0.0020 % / 2.2427 % ||T1||/||T2|| : 6.5992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.282162 | | 1 1 | 3 2 | 12 | | 0.933253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039029 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.059292 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.081333 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.068139 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029965 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1709058040 4.6505834959 2 0.2767741190 7.5314068903 3 0.4416299517 12.0173622952 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.843062217179960 @@ 2 2 -7.737193902204139 @@ 2 3 -7.572338069428862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4588 % Double Excitation Contribution : 9.5412 % ||T1||/||T2|| : 3.0791 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 | 5 | | 0.879136 | | 2 1 | 2 2 | 6 | | -0.358089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.120805 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164585 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130031 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127394 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065930 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190220 Printed all double excitations greater than 0.061778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1210 % Double Excitation Contribution : 8.8790 % ||T1||/||T2|| : 3.2035 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 | 5 | | 0.368716 | | 2 1 | 2 2 | 6 | | 0.879060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076503 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121220 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146157 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145439 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.127980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5065 % Double Excitation Contribution : 8.4935 % ||T1||/||T2|| : 3.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.953145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.107902 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160284 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144398 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191318 Printed all double excitations greater than 0.058287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1562052401 4.2505608041 2 0.2677172919 7.2849580886 3 0.3985992351 10.8464369310 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857762781056847 @@ 2 2 -7.746250729296824 @@ 2 3 -7.615368786102022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2525 % Double Excitation Contribution (+/-): 0.0016 % / 1.7458 % ||T1||/||T2|| : 7.4984 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 | 5 | | 0.861442 | | 2 1 | 2 2 | 6 | | -0.456022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050103 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071277 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054453 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057286 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030101 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028294 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9481 % Double Excitation Contribution (+/-): 0.0015 % / 2.0504 % ||T1||/||T2|| : 6.9091 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 | 5 | | 0.474930 | | 2 1 | 2 2 | 6 | | 0.851004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031728 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047036 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033785 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036880 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.051961 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071259 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055396 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1486 % Double Excitation Contribution (+/-): 0.0013 % / 1.8501 % ||T1||/||T2|| : 7.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.217721 | | 2 1 | 3 2 | 7 | | -0.963151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030541 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029348 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027594 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060936 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071488 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055405 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027213 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1709058040 4.6505834959 2 0.2767741190 7.5314068903 3 0.4416299517 12.0173622952 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.843062217179961 @@ 3 2 -7.737193902204143 @@ 3 3 -7.572338069428861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4588 % Double Excitation Contribution : 9.5412 % ||T1||/||T2|| : 3.0791 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 | 5 | | 0.879136 | | 3 1 | 2 2 | 6 | | -0.358089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.120805 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164585 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130031 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127394 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065930 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190220 Printed all double excitations greater than 0.061778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1210 % Double Excitation Contribution : 8.8790 % ||T1||/||T2|| : 3.2035 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 | 5 | | 0.368716 | | 3 1 | 2 2 | 6 | | 0.879060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076503 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121220 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146157 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145439 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.127980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5065 % Double Excitation Contribution : 8.4935 % ||T1||/||T2|| : 3.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.953145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.107902 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160284 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144398 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191318 Printed all double excitations greater than 0.058287 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1562052401 4.2505608041 2 0.2677172919 7.2849580886 3 0.3985992351 10.8464369310 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857762781056847 @@ 3 2 -7.746250729296822 @@ 3 3 -7.615368786102024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2525 % Double Excitation Contribution (+/-): 0.0016 % / 1.7458 % ||T1||/||T2|| : 7.4984 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 | 5 | | 0.861442 | | 3 1 | 2 2 | 6 | | -0.456022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050103 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071277 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054453 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057286 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030101 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028294 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9481 % Double Excitation Contribution (+/-): 0.0015 % / 2.0504 % ||T1||/||T2|| : 6.9091 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 | 5 | | 0.474930 | | 3 1 | 2 2 | 6 | | 0.851004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031728 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047036 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033785 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036880 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.051961 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071259 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055396 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1486 % Double Excitation Contribution (+/-): 0.0013 % / 1.8501 % ||T1||/||T2|| : 7.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.217721 | | 3 1 | 3 2 | 7 | | -0.963151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030541 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029348 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027594 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060936 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071488 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055405 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027213 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.4265701634 11.6075646076 2 0.5922704548 16.1164989027 3 0.6878389252 18.7170492673 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.587397857806064 @@ 4 2 -7.421697566327648 @@ 4 3 -7.326129095993526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3484 % Double Excitation Contribution : 10.6516 % ||T1||/||T2|| : 2.8962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066273 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.118858 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159203 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137411 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.189049 Printed all double excitations greater than 0.065274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8400 % Double Excitation Contribution : 99.1600 % ||T1||/||T2|| : 0.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.091651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578165 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433414 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258903 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433414 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212982 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.018331 Printed all double excitations greater than 0.199158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630049 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.305963 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630048 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.305963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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 0.4272698551 11.6266041891 2 0.5767042229 15.6929201853 3 0.6927860598 18.8516676474 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.586698166037604 @@ 4 2 -7.437263798245668 @@ 4 3 -7.321181961403346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8514 % Double Excitation Contribution (+/-): 0.0011 % / 2.1475 % ||T1||/||T2|| : 6.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063084 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.083848 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071285 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0036 % / 99.9964 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.570991 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438631 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.275726 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438626 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250151 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.275734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1717 % Double Excitation Contribution (+/-): 0.0015 % / 99.8268 % ||T1||/||T2|| : 0.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.041434 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628379 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.302800 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628362 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.302816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.008287 Printed all double excitations greater than 0.199828 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0139680211624320 Iter. 1: Coupled cluster CC3 energy : -8.0139807663058011 Iter. 2: Coupled cluster CC3 energy : -8.0139830427223693 Iter. 3: Coupled cluster CC3 energy : -8.0139839270295106 Iter. 4: Coupled cluster CC3 energy : -8.0139842702357473 Iter. 5: Coupled cluster CC3 energy : -8.0139843311660570 Iter. 6: Coupled cluster CC3 energy : -8.0139843132785433 Iter. 7: Coupled cluster CC3 energy : -8.0139843142116902 CC3 energy converged to within 0.10D-07 is -8.013984314212 Final 2-norm of the CC vector function: 2.94253776D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0139680212 Total CC3 energy: -8.0139843142 +--------------------------------------------+ ! 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: 264 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= 0.278577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1334742050 3.6320178750 2 0.2419322128 6.5833103952 3 0.2785435801 7.5795563786 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.880510109187562 @@ 1 2 -7.772052101415598 @@ 1 3 -7.735440734065381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9437 % Double Excitation Contribution : 9.0563 % ||T1||/||T2|| : 3.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.908579 | | 1 1 | 3 2 | 12 | | 0.249488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9264 % Double Excitation Contribution : 7.0736 % ||T1||/||T2|| : 3.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.942193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091263 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169715 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104328 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5601 % Double Excitation Contribution : 8.4399 % ||T1||/||T2|| : 3.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.272692 | | 1 1 | 3 2 | 12 | | 0.904762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.120305 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.161147 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.134451 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.129577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191374 Printed all double excitations greater than 0.058103 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= 0.278544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133474 3.632018 2 0.241932 6.583310 3 0.278544 7.579556 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.735440733681417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9437 % Double Excitation Contribution : 9.0563 % ||T1||/||T2|| : 3.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.908579 | | 1 1 | 3 2 | 12 | | 0.249488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9264 % Double Excitation Contribution : 7.0736 % ||T1||/||T2|| : 3.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.942193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091263 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169715 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104328 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5601 % Double Excitation Contribution : 8.4399 % ||T1||/||T2|| : 3.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.272692 | | 1 1 | 3 2 | 12 | | 0.904762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.120305 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.161147 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.134451 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.129577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191374 Printed all double excitations greater than 0.058103 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= 0.241932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133475 3.632034 2 0.241932 6.583308 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.772052181376599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9437 % Double Excitation Contribution : 9.0563 % ||T1||/||T2|| : 3.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.908579 | | 1 1 | 3 2 | 12 | | 0.249489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9264 % Double Excitation Contribution : 7.0736 % ||T1||/||T2|| : 3.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.942193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091263 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169715 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104328 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053192 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133477 3.632082 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.880507770509238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9437 % Double Excitation Contribution : 9.0563 % ||T1||/||T2|| : 3.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.908579 | | 1 1 | 3 2 | 12 | | 0.249489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060187 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.278219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201283627 3.2688590321 2 0.2154231540 5.8619622110 3 0.2781853577 7.5698086511 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893855951506508 @@ 1 2 -7.798561160220449 @@ 1 3 -7.735798956468740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7407 % Double Excitation Contribution (+/-): 0.0023 % / 1.2570 % ||T1||/||T2|| : 8.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904268 | | 1 1 | 2 2 | 11 | | -0.304473 | | 1 1 | 3 2 | 12 | | 0.217770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.0010 % / 1.4442 % ||T1||/||T2|| : 8.2580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.252725 | | 1 1 | 2 2 | 11 | | 0.917000 | | 1 1 | 3 2 | 12 | | 0.228361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078978 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025537 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044626 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7447 % Double Excitation Contribution (+/-): 0.0021 % / 2.2532 % ||T1||/||T2|| : 6.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.282263 | | 1 1 | 3 2 | 12 | | 0.933140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039118 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.059528 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.081548 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.068298 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030035 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= 0.278185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120128 3.268859 2 0.215423 5.861962 3 0.278185 7.569809 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.735798956740241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7407 % Double Excitation Contribution (+/-): 0.0023 % / 1.2570 % ||T1||/||T2|| : 8.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904268 | | 1 1 | 2 2 | 11 | | -0.304473 | | 1 1 | 3 2 | 12 | | 0.217770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.0010 % / 1.4442 % ||T1||/||T2|| : 8.2580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.252725 | | 1 1 | 2 2 | 11 | | 0.917000 | | 1 1 | 3 2 | 12 | | 0.228361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078978 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025537 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044626 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7447 % Double Excitation Contribution (+/-): 0.0021 % / 2.2532 % ||T1||/||T2|| : 6.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.282263 | | 1 1 | 3 2 | 12 | | 0.933140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039118 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.059528 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.081548 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.068298 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030035 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= 0.215423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120128 3.268841 2 0.215423 5.861949 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.798561657746632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7407 % Double Excitation Contribution (+/-): 0.0023 % / 1.2570 % ||T1||/||T2|| : 8.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904268 | | 1 1 | 2 2 | 11 | | -0.304473 | | 1 1 | 3 2 | 12 | | 0.217770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.0010 % / 1.4442 % ||T1||/||T2|| : 8.2580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.252723 | | 1 1 | 2 2 | 11 | | 0.917001 | | 1 1 | 3 2 | 12 | | 0.228360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078977 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025537 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044626 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120127 3.268814 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.893857622467211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7407 % Double Excitation Contribution (+/-): 0.0023 % / 1.2570 % ||T1||/||T2|| : 8.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904268 | | 1 1 | 2 2 | 11 | | -0.304473 | | 1 1 | 3 2 | 12 | | 0.217770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.441630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1708626691 4.6494097365 2 0.2767190560 7.5299085518 3 0.4416132148 12.0169068601 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.843121645094542 @@ 2 2 -7.737265258182805 @@ 2 3 -7.572371099410938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878816 | | 2 1 | 2 2 | 6 | | -0.358383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0924 % Double Excitation Contribution : 8.9076 % ||T1||/||T2|| : 3.1979 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 | 5 | | 0.369058 | | 2 1 | 2 2 | 6 | | 0.878754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4757 % Double Excitation Contribution : 8.5243 % ||T1||/||T2|| : 3.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.952995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191286 Printed all double excitations greater than 0.058393 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= 0.441613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170863 4.649410 2 0.276719 7.529909 3 0.441613 12.016907 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.572371099286473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878816 | | 2 1 | 2 2 | 6 | | -0.358383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0924 % Double Excitation Contribution : 8.9076 % ||T1||/||T2|| : 3.1979 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 | 5 | | 0.369058 | | 2 1 | 2 2 | 6 | | 0.878754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4757 % Double Excitation Contribution : 8.5243 % ||T1||/||T2|| : 3.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.952995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191286 Printed all double excitations greater than 0.058393 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= 0.276719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170865 4.649470 2 0.276721 7.529973 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.737262888780664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878822 | | 2 1 | 2 2 | 6 | | -0.358371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0924 % Double Excitation Contribution : 8.9076 % ||T1||/||T2|| : 3.1979 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 | 5 | | 0.369045 | | 2 1 | 2 2 | 6 | | 0.878759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076715 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121534 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146413 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145616 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059691 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170866 4.649506 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.843118123769027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878822 | | 2 1 | 2 2 | 6 | | -0.358371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.398599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1561848820 4.2500068310 2 0.2676892612 7.2841953341 3 0.3985796437 10.8459038234 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857799432245707 @@ 2 2 -7.746295053058770 @@ 2 3 -7.615404670497643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861281 | | 2 1 | 2 2 | 6 | | -0.456247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9405 % Double Excitation Contribution (+/-): 0.0015 % / 2.0580 % ||T1||/||T2|| : 6.8961 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 | 5 | | 0.475119 | | 2 1 | 2 2 | 6 | | 0.850874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1398 % Double Excitation Contribution (+/-): 0.0014 % / 1.8588 % ||T1||/||T2|| : 7.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.217543 | | 2 1 | 3 2 | 7 | | -0.963152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027278 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= 0.398580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156185 4.250007 2 0.267689 7.284195 3 0.398580 10.845904 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.615404670640004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861281 | | 2 1 | 2 2 | 6 | | -0.456247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9405 % Double Excitation Contribution (+/-): 0.0015 % / 2.0580 % ||T1||/||T2|| : 6.8961 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 | 5 | | 0.475119 | | 2 1 | 2 2 | 6 | | 0.850874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1398 % Double Excitation Contribution (+/-): 0.0014 % / 1.8588 % ||T1||/||T2|| : 7.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.217543 | | 2 1 | 3 2 | 7 | | -0.963152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027278 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= 0.267689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156184 4.249987 2 0.267689 7.284179 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.746295662026073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861285 | | 2 1 | 2 2 | 6 | | -0.456240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9405 % Double Excitation Contribution (+/-): 0.0015 % / 2.0580 % ||T1||/||T2|| : 6.8961 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 | 5 | | 0.475112 | | 2 1 | 2 2 | 6 | | 0.850878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052121 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071372 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055500 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156184 4.249972 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.857800711243842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861285 | | 2 1 | 2 2 | 6 | | -0.456240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.441630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1708626691 4.6494097365 2 0.2767190560 7.5299085518 3 0.4416132148 12.0169068601 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.843121645094542 @@ 3 2 -7.737265258182805 @@ 3 3 -7.572371099410938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878816 | | 3 1 | 2 2 | 6 | | -0.358383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0924 % Double Excitation Contribution : 8.9076 % ||T1||/||T2|| : 3.1979 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 | 5 | | 0.369058 | | 3 1 | 2 2 | 6 | | 0.878754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4757 % Double Excitation Contribution : 8.5243 % ||T1||/||T2|| : 3.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.952995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191286 Printed all double excitations greater than 0.058393 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= 0.441613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170863 4.649410 2 0.276719 7.529909 3 0.441613 12.016907 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.572371099286473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878816 | | 3 1 | 2 2 | 6 | | -0.358383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0924 % Double Excitation Contribution : 8.9076 % ||T1||/||T2|| : 3.1979 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 | 5 | | 0.369058 | | 3 1 | 2 2 | 6 | | 0.878754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4757 % Double Excitation Contribution : 8.5243 % ||T1||/||T2|| : 3.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.952995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191286 Printed all double excitations greater than 0.058393 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= 0.276719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170865 4.649470 2 0.276721 7.529973 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.737262888780664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878822 | | 3 1 | 2 2 | 6 | | -0.358371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0924 % Double Excitation Contribution : 8.9076 % ||T1||/||T2|| : 3.1979 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 | 5 | | 0.369045 | | 3 1 | 2 2 | 6 | | 0.878759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076715 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121534 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146413 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145616 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059691 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170866 4.649506 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.843118123769027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4241 % Double Excitation Contribution : 9.5759 % ||T1||/||T2|| : 3.0729 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 | 5 | | 0.878822 | | 3 1 | 2 2 | 6 | | -0.358371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.398599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1561848820 4.2500068310 2 0.2676892612 7.2841953341 3 0.3985796437 10.8459038234 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857799432245707 @@ 3 2 -7.746295053058772 @@ 3 3 -7.615404670497643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861281 | | 3 1 | 2 2 | 6 | | -0.456247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9405 % Double Excitation Contribution (+/-): 0.0015 % / 2.0580 % ||T1||/||T2|| : 6.8961 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 | 5 | | 0.475119 | | 3 1 | 2 2 | 6 | | 0.850874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1398 % Double Excitation Contribution (+/-): 0.0014 % / 1.8588 % ||T1||/||T2|| : 7.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.217543 | | 3 1 | 3 2 | 7 | | -0.963152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027278 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= 0.398580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156185 4.250007 2 0.267689 7.284195 3 0.398580 10.845904 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.615404670640003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861281 | | 3 1 | 2 2 | 6 | | -0.456247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9405 % Double Excitation Contribution (+/-): 0.0015 % / 2.0580 % ||T1||/||T2|| : 6.8961 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 | 5 | | 0.475119 | | 3 1 | 2 2 | 6 | | 0.850874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1398 % Double Excitation Contribution (+/-): 0.0014 % / 1.8588 % ||T1||/||T2|| : 7.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.217543 | | 3 1 | 3 2 | 7 | | -0.963152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027278 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= 0.267689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156184 4.249987 2 0.267689 7.284179 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.746295662026073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861285 | | 3 1 | 2 2 | 6 | | -0.456240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9405 % Double Excitation Contribution (+/-): 0.0015 % / 2.0580 % ||T1||/||T2|| : 6.8961 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 | 5 | | 0.475112 | | 3 1 | 2 2 | 6 | | 0.850878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052121 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071372 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055500 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156184 4.249972 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.857800711243843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.0017 % / 1.7528 % ||T1||/||T2|| : 7.4830 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 | 5 | | 0.861285 | | 3 1 | 2 2 | 6 | | -0.456240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.687839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4265295970 11.6064607419 2 0.5911115427 16.0849632991 3 0.6866941426 18.6858981479 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.587454717176289 @@ 4 2 -7.422872771522617 @@ 4 3 -7.327290171652399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3070 % Double Excitation Contribution : 10.6930 % ||T1||/||T2|| : 2.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066464 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119132 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159428 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137554 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.189005 Printed all double excitations greater than 0.065400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8476 % Double Excitation Contribution : 99.1524 % ||T1||/||T2|| : 0.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.092065 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578911 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433602 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258009 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433602 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212832 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.018413 Printed all double excitations greater than 0.199151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630540 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.305057 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630540 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.305057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.686694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426530 11.606461 2 0.591112 16.084974 3 0.686695 18.685909 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 -7.327289778765028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3070 % Double Excitation Contribution : 10.6930 % ||T1||/||T2|| : 2.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066464 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119132 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159429 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137554 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.189005 Printed all double excitations greater than 0.065400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8476 % Double Excitation Contribution : 99.1524 % ||T1||/||T2|| : 0.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.092065 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578911 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433602 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258009 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433602 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212832 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.018413 Printed all double excitations greater than 0.199151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630540 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.305057 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630540 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.305057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.591112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426531 11.606498 2 0.591145 16.085861 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.422839786452545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3073 % Double Excitation Contribution : 10.6927 % ||T1||/||T2|| : 2.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066460 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119135 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159431 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137557 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.189005 Printed all double excitations greater than 0.065399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8473 % Double Excitation Contribution : 99.1527 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.092050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578912 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433603 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258010 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433603 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212834 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.018410 Printed all double excitations greater than 0.199151 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426533 11.606560 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.587451064230198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3077 % Double Excitation Contribution : 10.6923 % ||T1||/||T2|| : 2.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945027 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066450 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119130 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159429 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137551 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.189006 Printed all double excitations greater than 0.065398 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.692786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4272600424 11.6263371714 2 0.5755116086 15.6604674995 3 0.6916481181 18.8207026784 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.586724271810194 @@ 4 2 -7.438472705589386 @@ 4 3 -7.322336196158597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8430 % Double Excitation Contribution (+/-): 0.0011 % / 2.1559 % ||T1||/||T2|| : 6.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0035 % / 99.9965 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.571682 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438914 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.274853 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438914 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250380 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.274854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1715 % Double Excitation Contribution (+/-): 0.0015 % / 99.8270 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.041406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628855 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301919 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628854 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.008281 Printed all double excitations greater than 0.199828 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= 0.691648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427260 11.626337 2 0.575512 15.660479 3 0.691649 18.820713 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.322335808204040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8430 % Double Excitation Contribution (+/-): 0.0011 % / 2.1559 % ||T1||/||T2|| : 6.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0035 % / 99.9965 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.571682 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438914 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.274853 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438914 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250380 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.274854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1715 % Double Excitation Contribution (+/-): 0.0015 % / 99.8270 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.041406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628855 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301919 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628854 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.008281 Printed all double excitations greater than 0.199828 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= 0.575512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427259 11.626309 2 0.575553 15.661583 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.438431696099091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8430 % Double Excitation Contribution (+/-): 0.0011 % / 2.1559 % ||T1||/||T2|| : 6.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0035 % / 99.9965 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.571682 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438914 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.274853 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438914 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250380 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.274854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427258 11.626276 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.586726536112806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8430 % Double Excitation Contribution (+/-): 0.0011 % / 2.1559 % ||T1||/||T2|| : 6.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9811151303 Total MP2 energy: -8.0055143189 Total CC2 energy: -8.0056378557 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1427607 | 3.88472 | 31332.361 | 96.13 | | ^1A1 | 2 | 0.2511090 | 6.83302 | 55112.045 | 97.27 | | ^1A1 | 3 | 0.2854149 | 7.76653 | 62641.323 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1231353 | 3.35068 | 27025.064 | 99.50 | | ^3A1 | 2 | 0.2183766 | 5.94233 | 47928.126 | 99.40 | | ^3A1 | 3 | 0.2857576 | 7.77586 | 62716.551 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1801008 | 4.90079 | 39527.549 | 95.43 | | ^1B1 | 2 | 0.2853552 | 7.76491 | 62628.237 | 95.97 | | ^1B1 | 3 | 0.4515090 | 12.28618 | 99094.762 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1618283 | 4.40357 | 35517.198 | 99.42 | | ^3B1 | 2 | 0.2743198 | 7.46462 | 60206.240 | 99.17 | | ^3B1 | 3 | 0.4049653 | 11.01967 | 88879.613 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1801008 | 4.90079 | 39527.549 | 95.43 | | ^1B2 | 2 | 0.2853552 | 7.76491 | 62628.237 | 95.97 | | ^1B2 | 3 | 0.4515090 | 12.28618 | 99094.762 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1618283 | 4.40357 | 35517.198 | 99.42 | | ^3B2 | 2 | 0.2743198 | 7.46462 | 60206.240 | 99.17 | | ^3B2 | 3 | 0.4049653 | 11.01967 | 88879.613 | 99.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4384911 | 11.93195 | 96237.679 | 95.25 | | ^1A2 | 2 | 0.7012687 | 19.08249 | 153910.694 | 0.24 | | ^1A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4372217 | 11.89741 | 95959.070 | 99.36 | | ^3A2 | 2 | 0.7005667 | 19.06339 | 153756.624 | 0.00 | | ^3A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8628771145 2 ^1A1 -7.7545289007 3 ^1A1 -7.7202229826 1 ^3A1 -7.8825026015 2 ^3A1 -7.7872612457 3 ^3A1 -7.7198802218 1 ^1B1 -7.8255370896 2 ^1B1 -7.7202826077 3 ^1B1 -7.5541288958 1 ^3B1 -7.8438095951 2 ^3B1 -7.7313180387 3 ^3B1 -7.6006725379 1 ^1B2 -7.8255370896 2 ^1B2 -7.7202826077 3 ^1B2 -7.5541288958 1 ^3B2 -7.8438095951 2 ^3B2 -7.7313180387 3 ^3B2 -7.6006725379 1 ^1A2 -7.5671467230 2 ^1A2 -7.3043691282 3 ^1A2 -7.1678308426 1 ^3A2 -7.5684161562 2 ^3A2 -7.3050711217 3 ^3A2 -7.1678308430 Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0056378557 Total CCSD energy: -8.0139680212 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1335511 | 3.63411 | 29311.084 | 90.99 | | ^1A1 | 2 | 0.2419393 | 6.58350 | 53099.531 | 92.95 | | ^1A1 | 3 | 0.2785774 | 7.58048 | 61140.674 | 91.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1201109 | 3.26838 | 26361.303 | 98.75 | | ^3A1 | 2 | 0.2154056 | 5.86148 | 47276.062 | 98.56 | | ^3A1 | 3 | 0.2782189 | 7.57072 | 61061.991 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1709058 | 4.65058 | 37509.488 | 90.46 | | ^1B1 | 2 | 0.2767741 | 7.53141 | 60744.897 | 91.12 | | ^1B1 | 3 | 0.4416300 | 12.01736 | 96926.570 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1562052 | 4.25056 | 34283.087 | 98.25 | | ^3B1 | 2 | 0.2677173 | 7.28496 | 58757.153 | 97.95 | | ^3B1 | 3 | 0.3985992 | 10.84644 | 87482.419 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1709058 | 4.65058 | 37509.488 | 90.46 | | ^1B2 | 2 | 0.2767741 | 7.53141 | 60744.897 | 91.12 | | ^1B2 | 3 | 0.4416300 | 12.01736 | 96926.570 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1562052 | 4.25056 | 34283.087 | 98.25 | | ^3B2 | 2 | 0.2677173 | 7.28496 | 58757.153 | 97.95 | | ^3B2 | 3 | 0.3985992 | 10.84644 | 87482.419 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4265702 | 11.60756 | 93621.328 | 89.35 | | ^1A2 | 2 | 0.5922705 | 16.11650 | 129988.339 | 0.84 | | ^1A2 | 3 | 0.6878389 | 18.71705 | 150963.193 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4272699 | 11.62660 | 93774.893 | 97.85 | | ^3A2 | 2 | 0.5767042 | 15.69292 | 126571.946 | 0.00 | | ^3A2 | 3 | 0.6927861 | 18.85167 | 152048.964 | 0.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8804168950 2 ^1A1 -7.7720287535 3 ^1A1 -7.7353906106 1 ^3A1 -7.8938570856 2 ^3A1 -7.7985624298 3 ^3A1 -7.7357491174 1 ^1B1 -7.8430622172 2 ^1B1 -7.7371939022 3 ^1B1 -7.5723380694 1 ^3B1 -7.8577627811 2 ^3B1 -7.7462507293 3 ^3B1 -7.6153687861 1 ^1B2 -7.8430622172 2 ^1B2 -7.7371939022 3 ^1B2 -7.5723380694 1 ^3B2 -7.8577627811 2 ^3B2 -7.7462507293 3 ^3B2 -7.6153687861 1 ^1A2 -7.5873978578 2 ^1A2 -7.4216975663 3 ^1A2 -7.3261290960 1 ^3A2 -7.5866981660 2 ^3A2 -7.4372637982 3 ^3A2 -7.3211819614 Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0139680212 Total CC3 energy: -8.0139843142 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1334765 | 3.63208 | 29294.715 | 90.94 | | ^1A1 | 2 | 0.2419321 | 6.58331 | 53097.965 | 92.93 | | ^1A1 | 3 | 0.2785436 | 7.57956 | 61133.249 | 91.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1201267 | 3.26881 | 26364.761 | 98.74 | | ^3A1 | 2 | 0.2154227 | 5.86195 | 47279.808 | 98.55 | | ^3A1 | 3 | 0.2781854 | 7.56981 | 61054.628 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1708662 | 4.64951 | 37500.794 | 90.42 | | ^1B1 | 2 | 0.2767214 | 7.52997 | 60733.332 | 91.09 | | ^1B1 | 3 | 0.4416132 | 12.01691 | 96922.897 | 91.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1561836 | 4.24997 | 34278.338 | 98.25 | | ^3B1 | 2 | 0.2676887 | 7.28418 | 58750.868 | 97.94 | | ^3B1 | 3 | 0.3985796 | 10.84590 | 87478.120 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1708662 | 4.64951 | 37500.794 | 90.42 | | ^1B2 | 2 | 0.2767214 | 7.52997 | 60733.332 | 91.09 | | ^1B2 | 3 | 0.4416132 | 12.01691 | 96922.897 | 91.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1561836 | 4.24997 | 34278.338 | 98.25 | | ^3B2 | 2 | 0.2676887 | 7.28418 | 58750.868 | 97.94 | | ^3B2 | 3 | 0.3985796 | 10.84590 | 87478.120 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4265332 | 11.60656 | 93613.227 | 89.31 | | ^1A2 | 2 | 0.5911445 | 16.08586 | 129741.226 | 0.85 | | ^1A2 | 3 | 0.6866945 | 18.68591 | 150712.029 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4272578 | 11.62628 | 93772.242 | 97.84 | | ^3A2 | 2 | 0.5755526 | 15.66158 | 126319.198 | 0.00 | | ^3A2 | 3 | 0.6916485 | 18.82071 | 151799.299 | 0.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8805077705 2 ^1A1 -7.7720521814 3 ^1A1 -7.7354407337 1 ^3A1 -7.8938576225 2 ^3A1 -7.7985616577 3 ^3A1 -7.7357989567 1 ^1B1 -7.8431181238 2 ^1B1 -7.7372628888 3 ^1B1 -7.5723710993 1 ^3B1 -7.8578007112 2 ^3B1 -7.7462956620 3 ^3B1 -7.6154046706 1 ^1B2 -7.8431181238 2 ^1B2 -7.7372628888 3 ^1B2 -7.5723710993 1 ^3B2 -7.8578007112 2 ^3B2 -7.7462956620 3 ^3B2 -7.6154046706 1 ^1A2 -7.5874510642 2 ^1A2 -7.4228397865 3 ^1A2 -7.3272897788 1 ^3A2 -7.5867265361 2 ^3A2 -7.4384316961 3 ^3A2 -7.3223358082 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 173.389 26.190 Date and time (Linux) : Wed Oct 9 17:20:55 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 26.24 seconds Date and time (Linux) : Wed Oct 9 17:20:55 2019 Host name : nazare078.cluster