************************************************************************ *************** 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 17:21:09 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 -0.16328518 Isotope 1 1 : 0.00000000 0.00000000 1.13671482 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 -0.1632851768 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.417044 0.000000 1.000000 0.000000 IC 0.417044 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1211811.11 MHz ( 40.421667 cm-1) @ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147 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: 0.04 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 -2.584574 -0.495387 -0.153253 -0.070786 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 17:21:09 2019 Host name : nazare086.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 -Implicit frozen core calculation -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 -7.52870934989 8.98D-01 -7.53D+00 2 0 0 0 Virial theorem: -V/T = 1.826370 @ MULPOP Li 0.49; H -0.49; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.58131839595 2.06D-01 -5.26D-02 2 0 0 0 Virial theorem: -V/T = 1.872232 @ MULPOP Li -0.56; H 0.56; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.58848967358 5.95D-02 -7.17D-03 2 0 0 0 Virial theorem: -V/T = 1.879898 @ MULPOP Li -0.81; H 0.81; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.59018011791 2.50D-02 -1.69D-03 2 0 0 0 Virial theorem: -V/T = 1.881227 @ MULPOP Li -0.83; H 0.83; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.59065420617 5.63D-03 -4.74D-04 2 0 0 0 Virial theorem: -V/T = 1.881647 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 6 -7.59068314685 1.04D-03 -2.89D-05 2 0 0 0 Virial theorem: -V/T = 1.881681 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 7 -7.59068401944 8.69D-05 -8.73D-07 2 0 0 0 Virial theorem: -V/T = 1.881708 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 8 -7.59068402248 9.14D-06 -3.03D-09 2 0 0 0 Virial theorem: -V/T = 1.881709 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 9 -7.59068402250 9.39D-07 -2.28D-11 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.590684022502 9.39D-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 -2.57918376 -0.30196680 0.00322665 0.08950315 0.13787135 0.34977877 0.37211626 0.65103619 0.83530385 1.63512129 3.18099501 2 B1 0.04469520 0.17054779 0.37063191 1.62400242 3 B2 0.04469520 0.17054779 0.37063191 1.62400242 4 A2 0.37211626 E(LUMO) : 0.00322665 au (symmetry 1) - E(HOMO) : -0.30196680 au (symmetry 1) ------------------------------------------ gap : 0.30519345 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.590684022502 @ Nuclear repulsion: 2.307692307692 @ Electronic energy: -9.898376330194 @ Final gradient norm: 0.000000939174 Date and time (Linux) : Wed Oct 9 17:21:09 2019 Host name : nazare086.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 1.0003 0.0514 -0.0487 0.0884 -0.1194 0.0455 0.0000 2 Li :s 0.0418 1.0119 -0.0204 0.2925 -0.7187 0.2263 0.0000 3 Li :s -0.0159 -0.0743 0.8919 -0.6621 1.5170 0.2077 -0.0000 4 Li :pz 0.0247 0.6284 -0.2426 0.6286 0.8208 -0.0968 0.0000 5 Li :pz -0.0005 -0.1046 -0.4616 -1.1128 -0.3385 0.1325 0.0000 6 Li :dxx 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 -0.5000 7 Li :dyy 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 0.5000 8 Li :dzz 0.0092 0.0063 -0.0048 0.0313 -0.1777 0.4761 -0.0000 9 H :s 0.1153 0.9190 -0.2205 0.2295 -0.1437 0.2624 0.0000 10 H :s -0.1410 -0.8541 0.0581 -0.1563 -0.3128 -0.4283 -0.0000 11 H :pz -0.0127 -0.0258 0.0183 -0.0253 0.0463 -0.0272 -0.0000 Orbital 8 9 10 11 1 Li :s -0.2428 0.0141 -3.3842 5.6344 2 Li :s -2.0424 -0.2558 -9.6615 12.4112 3 Li :s -0.6151 -0.3623 1.2106 -1.4166 4 Li :pz 0.6017 0.0929 -2.7391 3.1382 5 Li :pz -0.2477 0.2591 0.4791 -0.5249 6 Li :dxx 0.6922 0.5366 1.2960 -1.6286 7 Li :dyy 0.6922 0.5366 1.2960 -1.6286 8 Li :dzz 0.9239 0.4705 0.5524 -1.0904 9 H :s -0.8743 2.5489 0.0137 -0.5334 10 H :s 0.3747 -3.7558 5.5636 -6.7447 11 H :pz -0.0591 -0.1048 1.0963 0.7578 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0830 1.2765 0.1184 -0.5221 2 Li :px 0.9426 -0.8755 -0.0287 0.2308 3 Li :dxz -0.0565 -0.0846 0.9973 -0.2996 4 H :px 0.0191 -0.0039 -0.0086 1.1263 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0830 1.2765 0.1184 -0.5221 2 Li :py 0.9426 -0.8755 -0.0287 0.2308 3 Li :dyz -0.0565 -0.0846 0.9973 -0.2996 4 H :py 0.0191 -0.0039 -0.0086 1.1263 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 17:21:09 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5792 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.6157155763073945 Iter. 1: Coupled cluster CC2 energy : -7.6157142442939509 Iter. 2: Coupled cluster CC2 energy : -7.6157904586124623 Iter. 3: Coupled cluster CC2 energy : -7.6158003019472478 Iter. 4: Coupled cluster CC2 energy : -7.6157990528679225 Iter. 5: Coupled cluster CC2 energy : -7.6157996752101678 Iter. 6: Coupled cluster CC2 energy : -7.6157997026704454 Iter. 7: Coupled cluster CC2 energy : -7.6157997004017393 CC2 energy converged to within 0.10D-07 is -7.615799700402 Final 2-norm of the CC vector function: 2.54582063D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5906840225 Total MP2 energy: -7.6157155763 Total CC2 energy: -7.6157997004 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1130007066 3.0749056430 2 0.2360912942 6.4243709160 3 0.2551578910 6.9431994066 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.502798993813085 @@ 1 2 -7.379708406168196 @@ 1 3 -7.360641809386998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1145 % Double Excitation Contribution : 2.8855 % ||T1||/||T2|| : 5.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904681 | | 1 1 | 3 1 | 3 | | -0.340922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075142 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091450 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073309 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.055872 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.036556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9581 % Double Excitation Contribution : 3.0419 % ||T1||/||T2|| : 5.6457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.967729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049331 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.109119 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.040550 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052872 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073372 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.045987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0927 % Double Excitation Contribution : 3.9073 % ||T1||/||T2|| : 4.9591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.346855 | | 1 1 | 3 1 | 3 | | 0.911027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047609 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051963 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.092206 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094786 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.072790 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062289 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039534 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0905960736 2.4652445670 2 0.2057709321 5.5993118915 3 0.2535796323 6.9002528013 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.525203626786944 @@ 1 2 -7.410028768341713 @@ 1 3 -7.362220068140156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5859 % Double Excitation Contribution (+/-): 0.0000 % / 0.4141 % ||T1||/||T2|| : 15.5069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.869362 | | 1 1 | 2 1 | 2 | | -0.356567 | | 1 1 | 3 1 | 3 | | -0.288928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.028603 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033017 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027457 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.0000 % / 0.6748 % ||T1||/||T2|| : 12.1323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.285051 | | 1 1 | 2 1 | 2 | | 0.887681 | | 1 1 | 3 1 | 3 | | -0.301966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052817 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025517 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037906 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.026594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1364 % Double Excitation Contribution (+/-): 0.0000 % / 0.8636 % ||T1||/||T2|| : 10.7142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.378176 | | 1 1 | 3 1 | 3 | | 0.897199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040399 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029999 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021034 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044066 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035550 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032324 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018586 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1638741119 4.4592414218 2 0.2647789348 7.2050013244 3 0.4408231003 11.9954067506 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.451925588470320 @@ 2 2 -7.351020765645254 @@ 2 3 -7.174976600113334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8675 % Double Excitation Contribution : 4.1325 % ||T1||/||T2|| : 4.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.874846 | | 2 1 | 2 1 | 2 | | 0.439281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091693 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101375 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078641 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.068804 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.048606 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040789 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3980 % Double Excitation Contribution : 3.6020 % ||T1||/||T2|| : 5.1732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.434127 | | 2 1 | 2 1 | 2 | | 0.880499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051750 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072743 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.047285 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.069500 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071981 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.076436 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.049096 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.048327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0479 % Double Excitation Contribution : 2.9521 % ||T1||/||T2|| : 5.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.984989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039370 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037216 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.053481 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.080946 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.057805 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.061874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1304537429 3.5498269191 2 0.2490060676 6.7757997764 3 0.3970828568 10.8051741802 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.485345957524418 @@ 2 2 -7.366793632790628 @@ 2 3 -7.218716843579022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5855 % Double Excitation Contribution (+/-): 0.0000 % / 0.4145 % ||T1||/||T2|| : 15.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.767063 | | 2 1 | 2 1 | 2 | | 0.612064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023149 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032027 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023099 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.026259 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.018850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.0000 % / 0.8774 % ||T1||/||T2|| : 10.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.626812 | | 2 1 | 2 1 | 2 | | 0.761195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033646 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042473 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028463 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.031478 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021316 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027472 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033658 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022814 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4750 % Double Excitation Contribution (+/-): 0.0000 % / 0.5250 % ||T1||/||T2|| : 13.7655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.208131 | | 2 1 | 3 1 | 3 | | -0.973010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.015741 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.032634 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035045 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029217 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025917 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.020044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014491 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1638741119 4.4592414218 2 0.2647789348 7.2050013244 3 0.4408231003 11.9954067506 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.451925588470320 @@ 3 2 -7.351020765645256 @@ 3 3 -7.174976600113333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8675 % Double Excitation Contribution : 4.1325 % ||T1||/||T2|| : 4.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.874846 | | 3 1 | 2 1 | 2 | | 0.439281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091693 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101375 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078641 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.068804 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.048606 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040789 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3980 % Double Excitation Contribution : 3.6020 % ||T1||/||T2|| : 5.1732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.434127 | | 3 1 | 2 1 | 2 | | 0.880499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051750 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072743 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.047285 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.069500 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071981 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.076436 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.049096 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.048327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0479 % Double Excitation Contribution : 2.9521 % ||T1||/||T2|| : 5.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.984989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039370 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037216 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.053481 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.080946 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.057805 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.061874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1304537429 3.5498269191 2 0.2490060676 6.7757997764 3 0.3970828568 10.8051741802 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.485345957524418 @@ 3 2 -7.366793632790627 @@ 3 3 -7.218716843579022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5855 % Double Excitation Contribution (+/-): 0.0000 % / 0.4145 % ||T1||/||T2|| : 15.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.767063 | | 3 1 | 2 1 | 2 | | 0.612064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023149 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032027 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023099 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.026259 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.018850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.0000 % / 0.8774 % ||T1||/||T2|| : 10.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.626812 | | 3 1 | 2 1 | 2 | | 0.761195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033646 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042473 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028463 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.031478 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021316 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027472 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033658 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022814 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4750 % Double Excitation Contribution (+/-): 0.0000 % / 0.5250 % ||T1||/||T2|| : 13.7655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.208131 | | 3 1 | 3 1 | 3 | | -0.973010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.015741 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.032634 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035045 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029217 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025917 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.020044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014491 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4187300451 11.3942241364 2 0.6941491753 18.8887599085 3 0.8191766036 22.2909292956 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.197069655340295 @@ 4 2 -6.921650525086568 @@ 4 3 -6.796623096831029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3085 % Double Excitation Contribution : 4.6915 % ||T1||/||T2|| : 4.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056310 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.053481 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.053481 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.067807 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.081171 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.087798 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.089344 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.066572 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.050835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.976261 Printed all double excitations greater than 0.043320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2706 % Double Excitation Contribution : 99.7294 % ||T1||/||T2|| : 0.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.052016 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010403 Printed all double excitations greater than 0.199729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2909 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 1 1 | 2 1 | 2 | -0.707103 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707111 | +=============================================================================+ 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: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4143943256 11.2762432087 2 0.6933240108 18.8663060395 3 0.8191796644 22.2910125854 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.201405374787501 @@ 4 2 -6.922475689616151 @@ 4 3 -6.796620035985870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4854 % Double Excitation Contribution (+/-): 0.0000 % / 0.5146 % ||T1||/||T2|| : 13.9044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997424 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030236 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.037955 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.031686 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.029882 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.024364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.997424 Printed all double excitations greater than 0.014347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8663 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 1 1 | 1 1 | (-) 1 | 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 : 22.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0031 % Double Excitation Contribution (+/-): 0.0000 % / 99.9969 % ||T1||/||T2|| : 0.0056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.005574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999984 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005574 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.6157997004017393 Iter. 1: Coupled cluster CCSD energy : -7.6229608471900923 Iter. 2: Coupled cluster CCSD energy : -7.6265705665188026 Iter. 3: Coupled cluster CCSD energy : -7.6267591818821403 Iter. 4: Coupled cluster CCSD energy : -7.6268440848489245 Iter. 5: Coupled cluster CCSD energy : -7.6268427159625025 Iter. 6: Coupled cluster CCSD energy : -7.6268489871066611 Iter. 7: Coupled cluster CCSD energy : -7.6268539227479497 Iter. 8: Coupled cluster CCSD energy : -7.6268536753875606 Iter. 9: Coupled cluster CCSD energy : -7.6268535440118121 Iter. 10: Coupled cluster CCSD energy : -7.6268534464634108 Iter. 11: Coupled cluster CCSD energy : -7.6268534270600981 Iter. 12: Coupled cluster CCSD energy : -7.6268534322152464 CCSD energy converged to within 0.10D-07 is -7.626853432215 Final 2-norm of the CC vector function: 2.82394319D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6157997004 Total CCSD energy: -7.6268534322 +--------------------------------------------+ ! 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: 75 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 0.1047776924 2.8511460449 2 0.2256103956 6.1391711577 3 0.2482862076 6.7562113899 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.522075739801176 @@ 1 2 -7.401243036568527 @@ 1 3 -7.378567224585090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9149 % Double Excitation Contribution : 9.0851 % ||T1||/||T2|| : 3.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875794 | | 1 1 | 3 1 | 3 | | -0.325382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0738 % Double Excitation Contribution : 8.9262 % ||T1||/||T2|| : 3.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.190865 Printed all double excitations greater than 0.059754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8449 % Double Excitation Contribution : 9.1551 % ||T1||/||T2|| : 3.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.343685 | | 1 1 | 3 1 | 3 | | 0.874508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190625 Printed all double excitations greater than 0.060515 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.0904470950 2.4611906529 2 0.2011120490 5.4725372357 3 0.2469257050 6.7191902301 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.536406337209894 @@ 1 2 -7.425741383173260 @@ 1 3 -7.379927727214501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8519 % Double Excitation Contribution (+/-): 0.0000 % / 1.1481 % ||T1||/||T2|| : 9.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876868 | | 1 1 | 2 1 | 2 | | -0.328703 | | 1 1 | 3 1 | 3 | | -0.294492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9802 % Double Excitation Contribution (+/-): 0.0000 % / 2.0198 % ||T1||/||T2|| : 6.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.236373 | | 1 1 | 2 1 | 2 | | 0.900468 | | 1 1 | 3 1 | 3 | | -0.287748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5511 % Double Excitation Contribution (+/-): 0.0000 % / 2.4489 % ||T1||/||T2|| : 6.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.371278 | | 1 1 | 3 1 | 3 | | 0.890556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1536229169 4.1802922140 2 0.2573602085 7.0031275126 3 0.4291318429 11.6772714545 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.473230515361768 @@ 2 2 -7.369493223760258 @@ 2 3 -7.197721589291307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.839907 | | 2 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.431547 | | 2 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7517 % Double Excitation Contribution : 10.2483 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.946516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1281787190 3.4879203696 2 0.2428547334 6.6084134565 3 0.3906025453 10.6288359330 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.498674713238286 @@ 2 2 -7.383998698860535 @@ 2 3 -7.236250886935492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.778325 | | 2 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592777 | | 2 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0000 % / 2.2234 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1536229169 4.1802922140 2 0.2573602085 7.0031275126 3 0.4291318429 11.6772714545 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.473230515361768 @@ 3 2 -7.369493223760259 @@ 3 3 -7.197721589291308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.839907 | | 3 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.431547 | | 3 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7517 % Double Excitation Contribution : 10.2483 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.946516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1281787190 3.4879203696 2 0.2428547334 6.6084134565 3 0.3906025453 10.6288359330 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.498674713238287 @@ 3 2 -7.383998698860535 @@ 3 3 -7.236250886935493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.778325 | | 3 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592777 | | 3 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0000 % / 2.2234 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.3986905441 10.8489215756 2 0.5048968900 13.7389432610 3 0.6144864910 16.7210279972 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.228162888142228 @@ 4 2 -7.121956542186593 @@ 4 3 -7.012366941261640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0374 % Double Excitation Contribution : 18.9626 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.900207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.900207 Printed all double excitations greater than 0.087092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5221 % Double Excitation Contribution : 92.4779 % ||T1||/||T2|| : 0.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.274264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 Printed all single excitations greater than 0.274264 Printed all double excitations greater than 0.192331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7210 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 1 1 | 2 1 | 2 | -0.661529 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 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: 51 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 0.4060328017 11.0487145699 2 0.4775412696 12.9945589638 3 0.6193876941 16.8543965182 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.220820630477003 @@ 4 2 -7.149312162593526 @@ 4 3 -7.007465738147121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6914 % Double Excitation Contribution (+/-): 0.0000 % / 2.3086 % ||T1||/||T2|| : 6.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988390 Printed all double excitations greater than 0.030388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9946 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 1 1 | 1 1 | (-) 1 | -0.418967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 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 : 16.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3801 % Double Excitation Contribution (+/-): 0.0000 % / 99.6199 % ||T1||/||T2|| : 0.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.061648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.012330 Printed all double excitations greater than 0.199620 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.6268534322152464 Iter. 1: Coupled cluster CC3 energy : -7.6268534323088897 CC3 energy converged to within 0.10D-07 is -7.626853432309 Final 2-norm of the CC vector function: 6.44113306D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6268534322 Total CC3 energy: -7.6268534323 +--------------------------------------------+ ! 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: 75 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= 0.248286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1047776921 2.8511460366 2 0.2256103917 6.1391710503 3 0.2482862068 6.7562113660 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.522075740201174 @@ 1 2 -7.401243040607797 @@ 1 3 -7.378567225554137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9149 % Double Excitation Contribution : 9.0851 % ||T1||/||T2|| : 3.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875794 | | 1 1 | 3 1 | 3 | | -0.325382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0738 % Double Excitation Contribution : 8.9262 % ||T1||/||T2|| : 3.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.190865 Printed all double excitations greater than 0.059754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8449 % Double Excitation Contribution : 9.1551 % ||T1||/||T2|| : 3.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.343685 | | 1 1 | 3 1 | 3 | | 0.874508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190625 Printed all double excitations greater than 0.060515 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= 0.248286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104778 2.851146 2 0.225610 6.139171 3 0.248286 6.756211 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 -7.378567225554137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9149 % Double Excitation Contribution : 9.0851 % ||T1||/||T2|| : 3.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875794 | | 1 1 | 3 1 | 3 | | -0.325382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0738 % Double Excitation Contribution : 8.9262 % ||T1||/||T2|| : 3.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.190865 Printed all double excitations greater than 0.059754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8449 % Double Excitation Contribution : 9.1551 % ||T1||/||T2|| : 3.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.343685 | | 1 1 | 3 1 | 3 | | 0.874508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190625 Printed all double excitations greater than 0.060515 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= 0.225610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104778 2.851146 2 0.225610 6.139171 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 -7.401243040607797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9149 % Double Excitation Contribution : 9.0851 % ||T1||/||T2|| : 3.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875794 | | 1 1 | 3 1 | 3 | | -0.325382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0738 % Double Excitation Contribution : 8.9262 % ||T1||/||T2|| : 3.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.190865 Printed all double excitations greater than 0.059754 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104778 2.851146 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.522075740201174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9149 % Double Excitation Contribution : 9.0851 % ||T1||/||T2|| : 3.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875794 | | 1 1 | 3 1 | 3 | | -0.325382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060283 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.246926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0904470931 2.4611906014 2 0.2011120493 5.4725372440 3 0.2469257032 6.7191901803 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.536406339196452 @@ 1 2 -7.425741382964733 @@ 1 3 -7.379927729139501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8519 % Double Excitation Contribution (+/-): 0.0000 % / 1.1481 % ||T1||/||T2|| : 9.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876868 | | 1 1 | 2 1 | 2 | | -0.328703 | | 1 1 | 3 1 | 3 | | -0.294492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9802 % Double Excitation Contribution (+/-): 0.0000 % / 2.0198 % ||T1||/||T2|| : 6.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.236373 | | 1 1 | 2 1 | 2 | | 0.900468 | | 1 1 | 3 1 | 3 | | -0.287748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5511 % Double Excitation Contribution (+/-): 0.0000 % / 2.4489 % ||T1||/||T2|| : 6.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.371278 | | 1 1 | 3 1 | 3 | | 0.890556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031298 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= 0.246926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090447 2.461191 2 0.201112 5.472537 3 0.246926 6.719190 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 -7.379927729139501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8519 % Double Excitation Contribution (+/-): 0.0000 % / 1.1481 % ||T1||/||T2|| : 9.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876868 | | 1 1 | 2 1 | 2 | | -0.328703 | | 1 1 | 3 1 | 3 | | -0.294492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9802 % Double Excitation Contribution (+/-): 0.0000 % / 2.0198 % ||T1||/||T2|| : 6.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.236373 | | 1 1 | 2 1 | 2 | | 0.900468 | | 1 1 | 3 1 | 3 | | -0.287748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5511 % Double Excitation Contribution (+/-): 0.0000 % / 2.4489 % ||T1||/||T2|| : 6.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.371278 | | 1 1 | 3 1 | 3 | | 0.890556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031298 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= 0.201112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090447 2.461191 2 0.201112 5.472537 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 -7.425741382964733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8519 % Double Excitation Contribution (+/-): 0.0000 % / 1.1481 % ||T1||/||T2|| : 9.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876868 | | 1 1 | 2 1 | 2 | | -0.328703 | | 1 1 | 3 1 | 3 | | -0.294492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9802 % Double Excitation Contribution (+/-): 0.0000 % / 2.0198 % ||T1||/||T2|| : 6.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.236373 | | 1 1 | 2 1 | 2 | | 0.900468 | | 1 1 | 3 1 | 3 | | -0.287748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028424 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.090447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090447 2.461191 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.536406339196452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8519 % Double Excitation Contribution (+/-): 0.0000 % / 1.1481 % ||T1||/||T2|| : 9.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876868 | | 1 1 | 2 1 | 2 | | -0.328703 | | 1 1 | 3 1 | 3 | | -0.294492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021430 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.429132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1536229159 4.1802921887 2 0.2573602076 7.0031274902 3 0.4291318419 11.6772714273 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.473230516383823 @@ 2 2 -7.369493224676378 @@ 2 3 -7.197721590386875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.839907 | | 2 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.431547 | | 2 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7517 % Double Excitation Contribution : 10.2483 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.946516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 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= 0.429132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153623 4.180292 2 0.257360 7.003127 3 0.429132 11.677271 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 -7.197721590386874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.839907 | | 2 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.431547 | | 2 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7517 % Double Excitation Contribution : 10.2483 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.946516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 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= 0.257360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153623 4.180292 2 0.257360 7.003127 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.369493224676378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.839907 | | 2 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.431547 | | 2 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153623 4.180292 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.473230516383824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.839907 | | 2 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.390603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281787175 3.4879203303 2 0.2428547314 6.6084134025 3 0.3906025438 10.6288358936 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.498674714778098 @@ 2 2 -7.383998700939346 @@ 2 3 -7.236250888477022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.778325 | | 2 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592777 | | 2 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0000 % / 2.2234 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 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= 0.390603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128179 3.487920 2 0.242855 6.608413 3 0.390603 10.628836 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 -7.236250888477022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.778325 | | 2 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592777 | | 2 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0000 % / 2.2234 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 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= 0.242855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128179 3.487920 2 0.242855 6.608413 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.383998700939346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.778325 | | 2 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592777 | | 2 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128179 3.487920 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.498674714778098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.778325 | | 2 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.429132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1536229159 4.1802921887 2 0.2573602076 7.0031274902 3 0.4291318419 11.6772714273 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.473230516383824 @@ 3 2 -7.369493224676378 @@ 3 3 -7.197721590386874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.839907 | | 3 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.431547 | | 3 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7517 % Double Excitation Contribution : 10.2483 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.946516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 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= 0.429132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153623 4.180292 2 0.257360 7.003127 3 0.429132 11.677271 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 -7.197721590386875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.839907 | | 3 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.431547 | | 3 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7517 % Double Excitation Contribution : 10.2483 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.946516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 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= 0.257360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153623 4.180292 2 0.257360 7.003127 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.369493224676378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.839907 | | 3 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3653 % Double Excitation Contribution : 9.6347 % ||T1||/||T2|| : 3.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.431547 | | 3 1 | 2 1 | 2 | | 0.846947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062080 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153623 4.180292 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.473230516383824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0564 % Double Excitation Contribution : 10.9436 % ||T1||/||T2|| : 2.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.839907 | | 3 1 | 2 1 | 2 | | 0.429460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066162 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.390603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281787175 3.4879203303 2 0.2428547314 6.6084134025 3 0.3906025438 10.6288358936 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.498674714778098 @@ 3 2 -7.383998700939346 @@ 3 3 -7.236250888477022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.778325 | | 3 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592777 | | 3 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0000 % / 2.2234 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 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= 0.390603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128179 3.487920 2 0.242855 6.608413 3 0.390603 10.628836 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 -7.236250888477022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.778325 | | 3 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592777 | | 3 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0000 % / 2.2234 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 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= 0.242855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128179 3.487920 2 0.242855 6.608413 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.383998700939346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.778325 | | 3 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.0000 % / 2.3882 % ||T1||/||T2|| : 6.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592777 | | 3 1 | 2 1 | 2 | | 0.778962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128179 3.487920 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.498674714778098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.0000 % / 1.6445 % ||T1||/||T2|| : 7.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.778325 | | 3 1 | 2 1 | 2 | | 0.590872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.614486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3986905433 10.8489215555 2 0.5048968900 13.7389432589 3 0.6144864910 16.7210279997 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.228162888977792 @@ 4 2 -7.121956542356434 @@ 4 3 -7.012366941261642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0374 % Double Excitation Contribution : 18.9626 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.900207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.900207 Printed all double excitations greater than 0.087092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5221 % Double Excitation Contribution : 92.4779 % ||T1||/||T2|| : 0.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.274264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 Printed all single excitations greater than 0.274264 Printed all double excitations greater than 0.192331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7210 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 1 1 | 2 1 | 2 | -0.661529 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 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= 0.614486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398691 10.848922 2 0.504897 13.738943 3 0.614486 16.721028 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 -7.012366941261642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0374 % Double Excitation Contribution : 18.9626 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.900207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.900207 Printed all double excitations greater than 0.087092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5221 % Double Excitation Contribution : 92.4779 % ||T1||/||T2|| : 0.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.274264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 Printed all single excitations greater than 0.274264 Printed all double excitations greater than 0.192331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7210 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 1 1 | 2 1 | 2 | -0.661529 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 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= 0.504897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398691 10.848922 2 0.504897 13.738943 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.121956542356434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0374 % Double Excitation Contribution : 18.9626 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.900207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.900207 Printed all double excitations greater than 0.087092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5221 % Double Excitation Contribution : 92.4779 % ||T1||/||T2|| : 0.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.274264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 Printed all single excitations greater than 0.274264 Printed all double excitations greater than 0.192331 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398691 10.848922 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.228162888977792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0374 % Double Excitation Contribution : 18.9626 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.900207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.900207 Printed all double excitations greater than 0.087092 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.619388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4060328001 11.0487145259 2 0.4775412697 12.9945589663 3 0.6193876942 16.8543965210 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.220820632189796 @@ 4 2 -7.149312162593526 @@ 4 3 -7.007465738138995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6914 % Double Excitation Contribution (+/-): 0.0000 % / 2.3086 % ||T1||/||T2|| : 6.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988390 Printed all double excitations greater than 0.030388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9946 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 1 1 | 1 1 | (-) 1 | -0.418967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 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 : 16.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3801 % Double Excitation Contribution (+/-): 0.0000 % / 99.6199 % ||T1||/||T2|| : 0.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.061648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.012330 Printed all double excitations greater than 0.199620 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= 0.619388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406033 11.048715 2 0.477541 12.994559 3 0.619388 16.854397 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 -7.007465738138995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6914 % Double Excitation Contribution (+/-): 0.0000 % / 2.3086 % ||T1||/||T2|| : 6.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988390 Printed all double excitations greater than 0.030388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9946 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 1 1 | 1 1 | (-) 1 | -0.418967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 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 : 16.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3801 % Double Excitation Contribution (+/-): 0.0000 % / 99.6199 % ||T1||/||T2|| : 0.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.061648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.012330 Printed all double excitations greater than 0.199620 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= 0.477541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406033 11.048715 2 0.477541 12.994559 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.149312162593526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6914 % Double Excitation Contribution (+/-): 0.0000 % / 2.3086 % ||T1||/||T2|| : 6.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988390 Printed all double excitations greater than 0.030388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9946 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 1 1 | 1 1 | (-) 1 | -0.418967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 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= 0.406033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406033 11.048715 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.220820632189796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6914 % Double Excitation Contribution (+/-): 0.0000 % / 2.3086 % ||T1||/||T2|| : 6.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988390 Printed all double excitations greater than 0.030388 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.5906840225 Total MP2 energy: -7.6157155763 Total CC2 energy: -7.6157997004 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1130007 | 3.07491 | 24800.788 | 97.11 | | ^1A1 | 2 | 0.2360913 | 6.42437 | 51816.049 | 96.96 | | ^1A1 | 3 | 0.2551579 | 6.94320 | 56000.684 | 96.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0905961 | 2.46524 | 19883.540 | 99.59 | | ^3A1 | 2 | 0.2057709 | 5.59931 | 45161.499 | 99.33 | | ^3A1 | 3 | 0.2535796 | 6.90025 | 55654.296 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1638741 | 4.45924 | 35966.210 | 95.87 | | ^1B1 | 2 | 0.2647789 | 7.20500 | 58112.259 | 96.40 | | ^1B1 | 3 | 0.4408231 | 11.99541 | 96749.487 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1304537 | 3.54983 | 28631.287 | 99.59 | | ^3B1 | 2 | 0.2490061 | 6.77580 | 54650.514 | 99.12 | | ^3B1 | 3 | 0.3970829 | 10.80517 | 87149.613 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1638741 | 4.45924 | 35966.210 | 95.87 | | ^1B2 | 2 | 0.2647789 | 7.20500 | 58112.259 | 96.40 | | ^1B2 | 3 | 0.4408231 | 11.99541 | 96749.487 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1304537 | 3.54983 | 28631.287 | 99.59 | | ^3B2 | 2 | 0.2490061 | 6.77580 | 54650.514 | 99.12 | | ^3B2 | 3 | 0.3970829 | 10.80517 | 87149.613 | 99.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4187300 | 11.39422 | 91900.621 | 95.31 | | ^1A2 | 2 | 0.6941492 | 18.88876 | 152348.133 | 0.27 | | ^1A2 | 3 | 0.8191766 | 22.29093 | 179788.481 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4143943 | 11.27624 | 90949.041 | 99.49 | | ^3A2 | 2 | 0.6933240 | 18.86631 | 152167.030 | 0.00 | | ^3A2 | 3 | 0.8191797 | 22.29101 | 179789.153 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5027989938 2 ^1A1 -7.3797084062 3 ^1A1 -7.3606418094 1 ^3A1 -7.5252036268 2 ^3A1 -7.4100287683 3 ^3A1 -7.3622200681 1 ^1B1 -7.4519255885 2 ^1B1 -7.3510207656 3 ^1B1 -7.1749766001 1 ^3B1 -7.4853459575 2 ^3B1 -7.3667936328 3 ^3B1 -7.2187168436 1 ^1B2 -7.4519255885 2 ^1B2 -7.3510207656 3 ^1B2 -7.1749766001 1 ^3B2 -7.4853459575 2 ^3B2 -7.3667936328 3 ^3B2 -7.2187168436 1 ^1A2 -7.1970696553 2 ^1A2 -6.9216505251 3 ^1A2 -6.7966230968 1 ^3A2 -7.2014053748 2 ^3A2 -6.9224756896 3 ^3A2 -6.7966200360 Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6157997004 Total CCSD energy: -7.6268534322 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1047777 | 2.85115 | 22996.045 | 90.91 | | ^1A1 | 2 | 0.2256104 | 6.13917 | 49515.758 | 91.07 | | ^1A1 | 3 | 0.2482862 | 6.75621 | 54492.523 | 90.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0904471 | 2.46119 | 19850.843 | 98.85 | | ^3A1 | 2 | 0.2011120 | 5.47254 | 44138.992 | 97.98 | | ^3A1 | 3 | 0.2469257 | 6.71919 | 54193.928 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 | | ^1B1 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 | | ^1B1 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 | | ^3B1 | 2 | 0.2428547 | 6.60841 | 53300.453 | 97.61 | | ^3B1 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 | | ^1B2 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 | | ^1B2 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 | | ^3B2 | 2 | 0.2428547 | 6.60841 | 53300.453 | 97.61 | | ^3B2 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3986905 | 10.84892 | 87502.459 | 81.04 | | ^1A2 | 2 | 0.5048969 | 13.73894 | 110812.058 | 7.52 | | ^1A2 | 3 | 0.6144865 | 16.72103 | 134864.195 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4060328 | 11.04871 | 89113.899 | 97.69 | | ^3A2 | 2 | 0.4775413 | 12.99456 | 104808.193 | 0.00 | | ^3A2 | 3 | 0.6193877 | 16.85440 | 135939.885 | 0.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5220757398 2 ^1A1 -7.4012430366 3 ^1A1 -7.3785672246 1 ^3A1 -7.5364063372 2 ^3A1 -7.4257413832 3 ^3A1 -7.3799277272 1 ^1B1 -7.4732305154 2 ^1B1 -7.3694932238 3 ^1B1 -7.1977215893 1 ^3B1 -7.4986747132 2 ^3B1 -7.3839986989 3 ^3B1 -7.2362508869 1 ^1B2 -7.4732305154 2 ^1B2 -7.3694932238 3 ^1B2 -7.1977215893 1 ^3B2 -7.4986747132 2 ^3B2 -7.3839986989 3 ^3B2 -7.2362508869 1 ^1A2 -7.2281628881 2 ^1A2 -7.1219565422 3 ^1A2 -7.0123669413 1 ^3A2 -7.2208206305 2 ^3A2 -7.1493121626 3 ^3A2 -7.0074657381 Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6268534322 Total CC3 energy: -7.6268534323 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1047777 | 2.85115 | 22996.045 | 90.91 | | ^1A1 | 2 | 0.2256104 | 6.13917 | 49515.757 | 91.07 | | ^1A1 | 3 | 0.2482862 | 6.75621 | 54492.523 | 90.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0904471 | 2.46119 | 19850.842 | 98.85 | | ^3A1 | 2 | 0.2011120 | 5.47254 | 44138.992 | 97.98 | | ^3A1 | 3 | 0.2469257 | 6.71919 | 54193.927 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 | | ^1B1 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 | | ^1B1 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 | | ^3B1 | 2 | 0.2428547 | 6.60841 | 53300.452 | 97.61 | | ^3B1 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 | | ^1B2 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 | | ^1B2 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 | | ^3B2 | 2 | 0.2428547 | 6.60841 | 53300.452 | 97.61 | | ^3B2 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3986905 | 10.84892 | 87502.459 | 81.04 | | ^1A2 | 2 | 0.5048969 | 13.73894 | 110812.058 | 7.52 | | ^1A2 | 3 | 0.6144865 | 16.72103 | 134864.195 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4060328 | 11.04871 | 89113.898 | 97.69 | | ^3A2 | 2 | 0.4775413 | 12.99456 | 104808.193 | 0.00 | | ^3A2 | 3 | 0.6193877 | 16.85440 | 135939.885 | 0.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5220757402 2 ^1A1 -7.4012430406 3 ^1A1 -7.3785672256 1 ^3A1 -7.5364063392 2 ^3A1 -7.4257413830 3 ^3A1 -7.3799277291 1 ^1B1 -7.4732305164 2 ^1B1 -7.3694932247 3 ^1B1 -7.1977215904 1 ^3B1 -7.4986747148 2 ^3B1 -7.3839987009 3 ^3B1 -7.2362508885 1 ^1B2 -7.4732305164 2 ^1B2 -7.3694932247 3 ^1B2 -7.1977215904 1 ^3B2 -7.4986747148 2 ^3B2 -7.3839987009 3 ^3B2 -7.2362508885 1 ^1A2 -7.2281628890 2 ^1A2 -7.1219565424 3 ^1A2 -7.0123669413 1 ^3A2 -7.2208206322 2 ^3A2 -7.1493121626 3 ^3A2 -7.0074657381 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 119.164 17.139 Date and time (Linux) : Wed Oct 9 17:21:27 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 59 seconds Total wall time used in DALTON: 17.20 seconds Date and time (Linux) : Wed Oct 9 17:21:27 2019 Host name : nazare086.cluster