************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:20:10 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 -0.31400996 Isotope 1 1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.542324 0.000000 1.000000 0.000000 IC 1.542324 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 327673.72 MHz ( 10.930019 cm-1) @ Nuclear repulsion energy : 1.200000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.24396018 3.16183119 10.54673360 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: 0.02 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 -2.492609 -0.579178 -0.165884 -0.066328 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:20:10 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.93784106760 4.98D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.954207 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.96625157747 1.32D-01 -2.84D-02 2 0 0 0 Virial theorem: -V/T = 1.977749 @ MULPOP Li 0.17; H -0.17; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.96880383727 2.22D-02 -2.55D-03 2 0 0 0 Virial theorem: -V/T = 1.983146 @ MULPOP Li 0.01; H -0.01; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.96894389844 3.26D-03 -1.40D-04 2 0 0 0 Virial theorem: -V/T = 1.983666 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 5 -7.96894830943 6.19D-04 -4.41D-06 2 0 0 0 Virial theorem: -V/T = 1.983676 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 6 -7.96894853083 1.41D-04 -2.21D-07 2 0 0 0 Virial theorem: -V/T = 1.983691 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 7 -7.96894854371 1.26D-05 -1.29D-08 2 0 0 0 Virial theorem: -V/T = 1.983695 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 8 -7.96894854378 1.71D-06 -7.09D-11 2 0 0 0 Virial theorem: -V/T = 1.983695 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 9 -7.96894854378 2.30D-07 -8.74D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.968948543781 2.30D-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 -2.43397742 -0.31436217 0.00589904 0.09778231 0.15136274 0.31278963 0.37289363 0.71035900 0.84675471 0.96208709 2.05994665 2 B1 0.04481858 0.18338226 0.36654789 1.81491835 3 B2 0.04481858 0.18338226 0.36654789 1.81491835 4 A2 0.37289363 E(LUMO) : 0.00589904 au (symmetry 1) - E(HOMO) : -0.31436217 au (symmetry 1) ------------------------------------------ gap : 0.32026121 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: -7.968948543781 @ Nuclear repulsion: 1.200000000000 @ Electronic energy: -9.168948543781 @ Final gradient norm: 0.000000230340 Date and time (Linux) : Wed Oct 9 17:20:10 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9942 -0.0266 -0.1023 0.0135 -0.2627 -0.1986 -0.0000 2 Li :s -0.0089 0.3842 -0.0372 0.0175 -0.9850 -0.5771 -0.0000 3 Li :s -0.0025 0.0777 0.8547 -0.7721 1.5319 0.4061 0.0000 4 Li :pz -0.0186 0.3506 -0.1496 0.3485 0.9472 -0.5123 -0.0000 5 Li :pz 0.0036 -0.0203 -0.5033 -1.0697 -0.3831 0.2282 -0.0000 6 Li :dxx 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 -0.5000 7 Li :dyy 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 0.5000 8 Li :dzz -0.0049 0.0343 0.0323 0.0057 -0.0752 0.4309 -0.0000 9 H :s 0.0123 0.7207 -0.1195 0.1603 0.0158 0.1684 -0.0000 10 H :s 0.0140 -0.2236 -0.1033 0.3879 -0.4922 0.1133 0.0000 11 H :pz -0.0010 -0.0196 0.0070 -0.0077 0.0363 -0.0021 0.0000 Orbital 8 9 10 11 1 Li :s -0.7823 -1.8186 -0.9542 1.7671 2 Li :s -3.3579 -3.9733 -3.0963 4.3922 3 Li :s -0.4826 0.3871 0.2308 -0.1941 4 Li :pz 0.1862 -3.1924 -1.4558 2.2824 5 Li :pz -0.1258 0.1049 0.3769 -0.2499 6 Li :dxx 0.9285 0.4580 0.7521 -0.7313 7 Li :dyy 0.9285 0.4580 0.7521 -0.7313 8 Li :dzz 1.0862 -0.8934 -0.0463 0.0252 9 H :s -0.7257 -0.4966 2.3485 -0.0228 10 H :s 0.7092 5.6714 -0.5202 -3.3727 11 H :pz 0.0016 0.0865 -0.0382 1.2273 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0634 -1.2716 0.1432 -0.2788 2 Li :px 0.9571 0.8537 -0.0463 0.0981 3 Li :dxz -0.0513 0.1091 0.9978 -0.3364 4 H :px 0.0096 -0.0087 -0.0146 1.0825 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0634 -1.2716 0.1432 -0.2788 2 Li :py 0.9571 0.8537 -0.0463 0.0981 3 Li :dyz -0.0513 0.1091 0.9978 -0.3364 4 H :py 0.0096 -0.0087 -0.0146 1.0825 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:10 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.9943015915193483 Iter. 1: Coupled cluster CC2 energy : -7.9943001009813441 Iter. 2: Coupled cluster CC2 energy : -7.9943996503474573 Iter. 3: Coupled cluster CC2 energy : -7.9944076373037092 Iter. 4: Coupled cluster CC2 energy : -7.9944052131015537 Iter. 5: Coupled cluster CC2 energy : -7.9944054907437430 Iter. 6: Coupled cluster CC2 energy : -7.9944055201689999 Iter. 7: Coupled cluster CC2 energy : -7.9944055118758790 CC2 energy converged to within 0.10D-07 is -7.994405511876 Final 2-norm of the CC vector function: 1.49851275D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9689485438 Total MP2 energy: -7.9943015915 Total CC2 energy: -7.9944055119 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483926750 4.0379700943 2 0.2545955151 6.9278963796 3 0.2887196439 7.8564611602 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846012836840595 @@ 1 2 -7.739809996772008 @@ 1 3 -7.705685867936276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3394 % Double Excitation Contribution : 3.6606 % ||T1||/||T2|| : 5.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.932624 | | 1 1 | 3 2 | 12 | | -0.272233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.088451 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.115625 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078490 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.060399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2227 % Double Excitation Contribution : 2.7773 % ||T1||/||T2|| : 5.9166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.969731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050443 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.117472 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053249 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.038587 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.054734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0344 % Double Excitation Contribution : 3.9656 % ||T1||/||T2|| : 4.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.285346 | | 1 1 | 3 2 | 12 | | 0.927037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.096491 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.110648 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.081676 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.066910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039828 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1293534277 3.5198858209 2 0.2232831303 6.0758430469 3 0.2889217010 7.8619594112 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.865052084145093 @@ 1 2 -7.771122381548875 @@ 1 3 -7.705483810925263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5017 % Double Excitation Contribution (+/-): 0.0020 % / 0.4963 % ||T1||/||T2|| : 14.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.892255 | | 1 1 | 2 2 | 11 | | -0.335444 | | 1 1 | 3 2 | 12 | | -0.232530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039137 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036658 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.015776 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.031594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3958 % Double Excitation Contribution (+/-): 0.0012 % / 0.6030 % ||T1||/||T2|| : 12.8265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.304227 | | 1 1 | 2 2 | 11 | | 0.908485 | | 1 1 | 3 2 | 12 | | -0.219688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054394 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017765 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025251 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.022521 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.030139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0662 % Double Excitation Contribution (+/-): 0.0019 % / 0.9319 % ||T1||/||T2|| : 10.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.296183 | | 1 1 | 3 2 | 12 | | 0.939305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.035962 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.037980 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.052695 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040935 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.032758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862052495 5.0669025854 2 0.2913293741 7.9274755304 3 0.4572127760 12.4413925142 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.808200262400568 @@ 2 2 -7.703076137773008 @@ 2 3 -7.537192735848622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6174 % Double Excitation Contribution : 4.3826 % ||T1||/||T2|| : 4.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.906734 | | 2 1 | 2 2 | 6 | | -0.362595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.093697 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.119066 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084835 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.063982 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1720 % Double Excitation Contribution : 3.8280 % ||T1||/||T2|| : 5.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.363320 | | 2 1 | 2 2 | 6 | | 0.910013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069237 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.079368 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.088757 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.091331 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9825 % Double Excitation Contribution : 3.0175 % ||T1||/||T2|| : 5.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.983175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.043745 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.041109 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057091 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083852 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.073358 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.043552 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.074114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034742 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657404419 4.5100268432 2 0.2780932457 7.5673021544 3 0.4107269858 11.1764498154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.828665069991808 @@ 2 2 -7.716312266196454 @@ 2 3 -7.583678526096290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4535 % Double Excitation Contribution (+/-): 0.0014 % / 0.5450 % ||T1||/||T2|| : 13.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.845582 | | 2 1 | 2 2 | 6 | | -0.490868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028488 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043153 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029004 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.016404 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.027919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1814 % Double Excitation Contribution (+/-): 0.0013 % / 0.8173 % ||T1||/||T2|| : 11.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.514803 | | 2 1 | 2 2 | 6 | | 0.831759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027681 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040255 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025022 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020032 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030098 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.041285 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027991 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.025970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4024 % Double Excitation Contribution (+/-): 0.0015 % / 0.5961 % ||T1||/||T2|| : 12.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.252669 | | 2 1 | 3 2 | 7 | | -0.960706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020549 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018710 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033496 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039001 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030886 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.024596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015460 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862052495 5.0669025854 2 0.2913293741 7.9274755304 3 0.4572127760 12.4413925142 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.808200262400568 @@ 3 2 -7.703076137773008 @@ 3 3 -7.537192735848624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6174 % Double Excitation Contribution : 4.3826 % ||T1||/||T2|| : 4.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.906734 | | 3 1 | 2 2 | 6 | | -0.362595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.093697 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.119066 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084835 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.063982 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1720 % Double Excitation Contribution : 3.8280 % ||T1||/||T2|| : 5.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.363320 | | 3 1 | 2 2 | 6 | | 0.910013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069237 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.079368 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.088757 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.091331 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9825 % Double Excitation Contribution : 3.0175 % ||T1||/||T2|| : 5.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.983175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.043745 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.041109 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057091 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083852 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.073358 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.043552 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.074114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034742 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657404419 4.5100268432 2 0.2780932457 7.5673021544 3 0.4107269858 11.1764498154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.828665069991806 @@ 3 2 -7.716312266196454 @@ 3 3 -7.583678526096291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4535 % Double Excitation Contribution (+/-): 0.0014 % / 0.5450 % ||T1||/||T2|| : 13.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.845582 | | 3 1 | 2 2 | 6 | | -0.490868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028488 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043153 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029004 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.016404 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.027919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1814 % Double Excitation Contribution (+/-): 0.0013 % / 0.8173 % ||T1||/||T2|| : 11.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.514803 | | 3 1 | 2 2 | 6 | | 0.831759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027681 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040255 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025022 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020032 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030098 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.041285 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027991 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.025970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4024 % Double Excitation Contribution (+/-): 0.0015 % / 0.5961 % ||T1||/||T2|| : 12.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.252669 | | 3 1 | 3 2 | 7 | | -0.960706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020549 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018710 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033496 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039001 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030886 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.024596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015460 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4438943123 12.0789786805 2 0.7189991369 19.5649617617 3 0.8569251862 23.3181204817 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550511199581491 @@ 4 2 -7.275406374944622 @@ 4 3 -7.137480325647086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4644 % Double Excitation Contribution : 4.5356 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.977057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.049361 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043636 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043636 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.054372 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.084557 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.098887 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.098341 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.067448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2109 % Double Excitation Contribution : 99.7891 % ||T1||/||T2|| : 0.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.045929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009186 Printed all double excitations greater than 0.199789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707106 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.140 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4419489719 12.0260432742 2 0.7183615079 19.5476109942 3 0.8569254548 23.3181277895 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.552456540024890 @@ 4 2 -7.276044003935328 @@ 4 3 -7.137480057087533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3971 % Double Excitation Contribution (+/-): 0.0012 % / 0.6017 % ||T1||/||T2|| : 12.8399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.033440 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.044666 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.036773 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.033414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0003 % Double Excitation Contribution (+/-): 0.0000 % / 99.9997 % ||T1||/||T2|| : 0.0017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.001669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999999 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000334 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9944055118758790 Iter. 1: Coupled cluster CCSD energy : -8.0003843615272405 Iter. 2: Coupled cluster CCSD energy : -8.0028150286527868 Iter. 3: Coupled cluster CCSD energy : -8.0029214196747969 Iter. 4: Coupled cluster CCSD energy : -8.0029766732209620 Iter. 5: Coupled cluster CCSD energy : -8.0029706140597252 Iter. 6: Coupled cluster CCSD energy : -8.0029695345037464 Iter. 7: Coupled cluster CCSD energy : -8.0029715565365702 Iter. 8: Coupled cluster CCSD energy : -8.0029720141219478 Iter. 9: Coupled cluster CCSD energy : -8.0029719638402614 Iter. 10: Coupled cluster CCSD energy : -8.0029719411556162 Iter. 11: Coupled cluster CCSD energy : -8.0029719419470560 CCSD energy converged to within 0.10D-07 is -8.002971941947 Final 2-norm of the CC vector function: 3.35063633D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9689485438 Total RSTAR energy: -7.9944055119 Total CCSD energy: -8.0029719419 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394899563 3.7957147937 2 0.2454337818 6.6785929339 3 0.2821927455 7.6788552202 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.863481985668382 @@ 1 2 -7.757538160176437 @@ 1 3 -7.720779196403557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4368 % Double Excitation Contribution : 8.5632 % ||T1||/||T2|| : 3.2677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904961 | | 1 1 | 3 2 | 12 | | -0.270322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110485 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.169847 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130400 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191245 Printed all double excitations greater than 0.058526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0022 % Double Excitation Contribution : 6.9978 % ||T1||/||T2|| : 3.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087715 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165293 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102054 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071352 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192875 Printed all double excitations greater than 0.052907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0075 % Double Excitation Contribution : 7.9925 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.292028 | | 1 1 | 3 2 | 12 | | 0.901471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110415 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153794 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.127579 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.121676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1264963509 3.4421408062 2 0.2200301680 5.9873254384 3 0.2817587768 7.6670463302 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876475591022965 @@ 1 2 -7.782941773977828 @@ 1 3 -7.721213165139185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7792 % Double Excitation Contribution (+/-): 0.0026 % / 1.2182 % ||T1||/||T2|| : 8.9952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.899287 | | 1 1 | 2 2 | 11 | | -0.304774 | | 1 1 | 3 2 | 12 | | -0.243569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057590 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054260 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027915 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.0011 % / 1.4357 % ||T1||/||T2|| : 8.2824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251384 | | 1 1 | 2 2 | 11 | | 0.921447 | | 1 1 | 3 2 | 12 | | -0.216624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075644 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045057 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031757 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8642 % Double Excitation Contribution (+/-): 0.0022 % / 2.1336 % ||T1||/||T2|| : 6.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.303545 | | 1 1 | 3 2 | 12 | | 0.929277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038423 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056997 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.077375 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.064337 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.029554 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.061927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029229 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772639846 4.8235983923 2 0.2832547047 7.7077525982 3 0.4476228133 12.1804363535 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.825707957319519 @@ 2 2 -7.719717237270412 @@ 2 3 -7.555349128658422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8530 % Double Excitation Contribution : 9.1470 % ||T1||/||T2|| : 3.1516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.876654 | | 2 1 | 2 2 | 6 | | -0.369993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114647 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158578 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123596 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062856 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119215 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065735 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190634 Printed all double excitations greater than 0.060488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5793 % Double Excitation Contribution : 8.4207 % ||T1||/||T2|| : 3.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.378299 | | 2 1 | 2 2 | 6 | | 0.878050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076151 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114622 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139201 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.136983 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191394 Printed all double excitations greater than 0.058037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9062 % Double Excitation Contribution : 8.0938 % ||T1||/||T2|| : 3.3697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.955947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100297 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158162 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131281 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072579 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191735 Printed all double excitations greater than 0.056899 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1606829759 4.3724061929 2 0.2720228164 7.4021173702 3 0.4045442035 11.0082077521 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.842288966058298 @@ 2 2 -7.730949125573668 @@ 2 3 -7.598427738418390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3693 % Double Excitation Contribution (+/-): 0.0017 % / 1.6289 % ||T1||/||T2|| : 7.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.846317 | | 2 1 | 2 2 | 6 | | -0.483313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046386 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067487 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050765 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027735 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052479 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030237 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026722 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0506 % Double Excitation Contribution (+/-): 0.0015 % / 1.9479 % ||T1||/||T2|| : 7.0921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.501231 | | 2 1 | 2 2 | 6 | | 0.835802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032165 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047986 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035206 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036106 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047765 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067036 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050217 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.049975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2251 % Double Excitation Contribution (+/-): 0.0016 % / 1.7733 % ||T1||/||T2|| : 7.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.225001 | | 2 1 | 3 2 | 7 | | -0.962041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029716 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028058 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027187 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058402 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069545 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053372 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026645 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772639846 4.8235983923 2 0.2832547047 7.7077525982 3 0.4476228133 12.1804363535 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.825707957319520 @@ 3 2 -7.719717237270413 @@ 3 3 -7.555349128658422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8530 % Double Excitation Contribution : 9.1470 % ||T1||/||T2|| : 3.1516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.876654 | | 3 1 | 2 2 | 6 | | -0.369993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114647 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158578 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123596 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062856 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119215 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065735 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190634 Printed all double excitations greater than 0.060488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5793 % Double Excitation Contribution : 8.4207 % ||T1||/||T2|| : 3.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.378299 | | 3 1 | 2 2 | 6 | | 0.878050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076151 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114622 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139201 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.136983 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191394 Printed all double excitations greater than 0.058037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9062 % Double Excitation Contribution : 8.0938 % ||T1||/||T2|| : 3.3697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.955947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100297 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158162 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131281 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072579 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191735 Printed all double excitations greater than 0.056899 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1606829759 4.3724061929 2 0.2720228164 7.4021173702 3 0.4045442035 11.0082077521 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.842288966058297 @@ 3 2 -7.730949125573668 @@ 3 3 -7.598427738418390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3693 % Double Excitation Contribution (+/-): 0.0017 % / 1.6289 % ||T1||/||T2|| : 7.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.846317 | | 3 1 | 2 2 | 6 | | -0.483313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046386 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067487 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050765 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027735 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052479 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030237 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026722 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0506 % Double Excitation Contribution (+/-): 0.0015 % / 1.9479 % ||T1||/||T2|| : 7.0921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.501231 | | 3 1 | 2 2 | 6 | | 0.835802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032165 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047986 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035206 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036106 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047765 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067036 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050217 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.049975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2251 % Double Excitation Contribution (+/-): 0.0016 % / 1.7733 % ||T1||/||T2|| : 7.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.225001 | | 3 1 | 3 2 | 7 | | -0.962041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029716 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028058 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027187 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058402 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069545 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053372 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026645 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4317751109 11.7491984350 2 0.6028854397 16.4053473345 3 0.7011440368 19.0790997727 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.571196831048787 @@ 4 2 -7.400086502239779 @@ 4 3 -7.301827905118338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4705 % Double Excitation Contribution : 10.5295 % ||T1||/||T2|| : 2.9150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.065823 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.065823 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.076717 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.111851 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153249 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.128834 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189178 Printed all double excitations greater than 0.064898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0822 % Double Excitation Contribution : 98.9178 % ||T1||/||T2|| : 0.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.104024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.538194 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446318 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.248100 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446318 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259916 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.248100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.020805 Printed all double excitations greater than 0.198915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632202 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.302725 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632202 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.302725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4326025815 11.7717150550 2 0.5854832369 15.9318093090 3 0.7061119708 19.2142841340 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.570369360461948 @@ 4 2 -7.417488705000645 @@ 4 3 -7.296859971100812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9822 % Double Excitation Contribution (+/-): 0.0014 % / 2.0165 % ||T1||/||T2|| : 6.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059367 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080722 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066674 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028754 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0044 % / 99.9956 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.525905 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.449995 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264067 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.449999 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302236 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.264061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 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 : 19.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1965 % Double Excitation Contribution (+/-): 0.0018 % / 99.8017 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.044323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.630554 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299411 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.630559 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.008865 Printed all double excitations greater than 0.199803 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0029719419470560 Iter. 1: Coupled cluster CC3 energy : -8.0029881368941300 Iter. 2: Coupled cluster CC3 energy : -8.0029908807243650 Iter. 3: Coupled cluster CC3 energy : -8.0029918147205041 Iter. 4: Coupled cluster CC3 energy : -8.0029920716209126 Iter. 5: Coupled cluster CC3 energy : -8.0029921152240568 Iter. 6: Coupled cluster CC3 energy : -8.0029921092026228 CC3 energy converged to within 0.10D-07 is -8.002992109203 Final 2-norm of the CC vector function: 4.99169071D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9689485438 Total RSTAR energy: -8.0029719419 Total CC3 energy: -8.0029921092 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.282193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394231065 3.7938957179 2 0.2454362644 6.6786604884 3 0.2821765954 7.6784157531 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.863569002731320 @@ 1 2 -7.757555844849398 @@ 1 3 -7.720815513778951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3860 % Double Excitation Contribution : 8.6140 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904603 | | 1 1 | 3 2 | 12 | | -0.270389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170434 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9778 % Double Excitation Contribution : 7.0222 % ||T1||/||T2|| : 3.6388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087977 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165649 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102265 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071385 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192850 Printed all double excitations greater than 0.052999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9684 % Double Excitation Contribution : 8.0316 % ||T1||/||T2|| : 3.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.292261 | | 1 1 | 3 2 | 12 | | 0.901289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110826 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.154243 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.127934 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.121806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.056680 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= 0.282177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139423 3.793896 2 0.245436 6.678660 3 0.282177 7.678416 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 -7.720815513652930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3860 % Double Excitation Contribution : 8.6140 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904603 | | 1 1 | 3 2 | 12 | | -0.270389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170434 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9778 % Double Excitation Contribution : 7.0222 % ||T1||/||T2|| : 3.6388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087977 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165649 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102265 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071385 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192850 Printed all double excitations greater than 0.052999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9684 % Double Excitation Contribution : 8.0316 % ||T1||/||T2|| : 3.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.292261 | | 1 1 | 3 2 | 12 | | 0.901289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110826 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.154243 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.127934 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.121806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.056680 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= 0.245436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139424 3.793909 2 0.245436 6.678655 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 -7.757556045085512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3861 % Double Excitation Contribution : 8.6139 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904604 | | 1 1 | 3 2 | 12 | | -0.270389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170433 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9778 % Double Excitation Contribution : 7.0222 % ||T1||/||T2|| : 3.6388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087977 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165649 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102265 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071385 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192850 Printed all double excitations greater than 0.052999 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139425 3.793948 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.863567089865834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3861 % Double Excitation Contribution : 8.6139 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.904604 | | 1 1 | 3 2 | 12 | | -0.270389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170433 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.281759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1265357189 3.4432120633 2 0.2200584605 5.9880953176 3 0.2817462475 7.6667053911 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876456390300972 @@ 1 2 -7.782933648694028 @@ 1 3 -7.721245861679489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7727 % Double Excitation Contribution (+/-): 0.0027 % / 1.2246 % ||T1||/||T2|| : 8.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.899273 | | 1 1 | 2 2 | 11 | | -0.304550 | | 1 1 | 3 2 | 12 | | -0.243789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5566 % Double Excitation Contribution (+/-): 0.0012 % / 1.4422 % ||T1||/||T2|| : 8.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251146 | | 1 1 | 2 2 | 11 | | 0.921458 | | 1 1 | 3 2 | 12 | | -0.216635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075900 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045145 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031760 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8525 % Double Excitation Contribution (+/-): 0.0023 % / 2.1452 % ||T1||/||T2|| : 6.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.303641 | | 1 1 | 3 2 | 12 | | 0.929156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038527 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057251 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.077611 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.064532 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.029583 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.062009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029309 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= 0.281746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126536 3.443212 2 0.220058 5.988095 3 0.281746 7.666705 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 -7.721245861861003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7727 % Double Excitation Contribution (+/-): 0.0027 % / 1.2246 % ||T1||/||T2|| : 8.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.899273 | | 1 1 | 2 2 | 11 | | -0.304550 | | 1 1 | 3 2 | 12 | | -0.243789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5566 % Double Excitation Contribution (+/-): 0.0012 % / 1.4422 % ||T1||/||T2|| : 8.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251146 | | 1 1 | 2 2 | 11 | | 0.921458 | | 1 1 | 3 2 | 12 | | -0.216635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075900 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045145 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031760 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8525 % Double Excitation Contribution (+/-): 0.0023 % / 2.1452 % ||T1||/||T2|| : 6.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.303641 | | 1 1 | 3 2 | 12 | | 0.929156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038527 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057251 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.077611 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.064532 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.029583 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.062009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029309 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= 0.220058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126535 3.443183 2 0.220058 5.988074 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.782934449095855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7727 % Double Excitation Contribution (+/-): 0.0027 % / 1.2246 % ||T1||/||T2|| : 8.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.899274 | | 1 1 | 2 2 | 11 | | -0.304549 | | 1 1 | 3 2 | 12 | | -0.243789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5566 % Double Excitation Contribution (+/-): 0.0012 % / 1.4422 % ||T1||/||T2|| : 8.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251143 | | 1 1 | 2 2 | 11 | | 0.921459 | | 1 1 | 3 2 | 12 | | -0.216634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075900 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045145 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031760 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024028 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126533 3.443140 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.876459028521541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7727 % Double Excitation Contribution (+/-): 0.0027 % / 1.2246 % ||T1||/||T2|| : 8.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.899274 | | 1 1 | 2 2 | 11 | | -0.304549 | | 1 1 | 3 2 | 12 | | -0.243789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.447623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772315521 4.8227158597 2 0.2832107900 7.7065576191 3 0.4476195987 12.1803488802 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.825760557053196 @@ 2 2 -7.719781319201396 @@ 2 3 -7.555372510501617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8125 % Double Excitation Contribution : 9.1875 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.876285 | | 2 1 | 2 2 | 6 | | -0.370316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5457 % Double Excitation Contribution : 8.4543 % ||T1||/||T2|| : 3.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.378671 | | 2 1 | 2 2 | 6 | | 0.877697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8694 % Double Excitation Contribution : 8.1306 % ||T1||/||T2|| : 3.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.955764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057028 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= 0.447620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177232 4.822716 2 0.283211 7.706558 3 0.447620 12.180349 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 -7.555372510485831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8125 % Double Excitation Contribution : 9.1875 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.876285 | | 2 1 | 2 2 | 6 | | -0.370316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5457 % Double Excitation Contribution : 8.4543 % ||T1||/||T2|| : 3.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.378671 | | 2 1 | 2 2 | 6 | | 0.877697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8694 % Double Excitation Contribution : 8.1306 % ||T1||/||T2|| : 3.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.955764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057028 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= 0.283211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177233 4.822766 2 0.283213 7.706612 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.719779326197654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8125 % Double Excitation Contribution : 9.1875 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.876290 | | 2 1 | 2 2 | 6 | | -0.370303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158956 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062873 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119300 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065973 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5457 % Double Excitation Contribution : 8.4543 % ||T1||/||T2|| : 3.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.378658 | | 2 1 | 2 2 | 6 | | 0.877703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076422 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139499 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137204 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058153 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177235 4.822797 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.825757586190611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8142 % Double Excitation Contribution : 9.1858 % ||T1||/||T2|| : 3.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.876300 | | 2 1 | 2 2 | 6 | | -0.370303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115029 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158930 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123849 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062869 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119305 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065971 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190593 Printed all double excitations greater than 0.060616 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.404544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1606763531 4.3722259783 2 0.2720093681 7.4017514251 3 0.4045382274 11.0080451324 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.842315756077370 @@ 2 2 -7.730982741066188 @@ 2 3 -7.598453881839261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.846122 | | 2 1 | 2 2 | 6 | | -0.483561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.0016 % / 1.9567 % ||T1||/||T2|| : 7.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.501429 | | 2 1 | 2 2 | 6 | | 0.835648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2145 % Double Excitation Contribution (+/-): 0.0017 % / 1.7837 % ||T1||/||T2|| : 7.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.224834 | | 2 1 | 3 2 | 7 | | -0.962032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026724 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= 0.404538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160676 4.372226 2 0.272009 7.401751 3 0.404538 11.008045 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 -7.598453881914949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.846122 | | 2 1 | 2 2 | 6 | | -0.483561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.0016 % / 1.9567 % ||T1||/||T2|| : 7.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.501429 | | 2 1 | 2 2 | 6 | | 0.835648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2145 % Double Excitation Contribution (+/-): 0.0017 % / 1.7837 % ||T1||/||T2|| : 7.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.224834 | | 2 1 | 3 2 | 7 | | -0.962032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026724 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= 0.272009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160675 4.372189 2 0.272008 7.401716 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.730984057236156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.846127 | | 2 1 | 2 2 | 6 | | -0.483553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.0016 % / 1.9567 % ||T1||/||T2|| : 7.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.501420 | | 2 1 | 2 2 | 6 | | 0.835653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048147 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036144 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160674 4.372160 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.842318165852243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.846127 | | 2 1 | 2 2 | 6 | | -0.483553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.447623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772315521 4.8227158597 2 0.2832107900 7.7065576191 3 0.4476195987 12.1803488802 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.825760557053195 @@ 3 2 -7.719781319201394 @@ 3 3 -7.555372510501618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8125 % Double Excitation Contribution : 9.1875 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.876285 | | 3 1 | 2 2 | 6 | | -0.370316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5457 % Double Excitation Contribution : 8.4543 % ||T1||/||T2|| : 3.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.378671 | | 3 1 | 2 2 | 6 | | 0.877697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8694 % Double Excitation Contribution : 8.1306 % ||T1||/||T2|| : 3.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.955764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057028 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= 0.447620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177232 4.822716 2 0.283211 7.706558 3 0.447620 12.180349 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 -7.555372510485832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8125 % Double Excitation Contribution : 9.1875 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.876285 | | 3 1 | 2 2 | 6 | | -0.370316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5457 % Double Excitation Contribution : 8.4543 % ||T1||/||T2|| : 3.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.378671 | | 3 1 | 2 2 | 6 | | 0.877697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8694 % Double Excitation Contribution : 8.1306 % ||T1||/||T2|| : 3.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.955764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057028 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= 0.283211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177233 4.822766 2 0.283213 7.706612 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.719779326197654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8125 % Double Excitation Contribution : 9.1875 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.876290 | | 3 1 | 2 2 | 6 | | -0.370303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158956 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062873 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119300 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065973 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5457 % Double Excitation Contribution : 8.4543 % ||T1||/||T2|| : 3.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.378658 | | 3 1 | 2 2 | 6 | | 0.877703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076422 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139499 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137204 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058153 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177235 4.822797 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.825757586190611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8142 % Double Excitation Contribution : 9.1858 % ||T1||/||T2|| : 3.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.876300 | | 3 1 | 2 2 | 6 | | -0.370303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115029 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158930 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123849 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062869 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119305 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065971 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190593 Printed all double excitations greater than 0.060616 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.404544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1606763531 4.3722259783 2 0.2720093681 7.4017514251 3 0.4045382274 11.0080451324 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.842315756077371 @@ 3 2 -7.730982741066187 @@ 3 3 -7.598453881839262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.846122 | | 3 1 | 2 2 | 6 | | -0.483561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.0016 % / 1.9567 % ||T1||/||T2|| : 7.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.501429 | | 3 1 | 2 2 | 6 | | 0.835648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2145 % Double Excitation Contribution (+/-): 0.0017 % / 1.7837 % ||T1||/||T2|| : 7.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.224834 | | 3 1 | 3 2 | 7 | | -0.962032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026724 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= 0.404538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160676 4.372226 2 0.272009 7.401751 3 0.404538 11.008045 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 -7.598453881914949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.846122 | | 3 1 | 2 2 | 6 | | -0.483561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.0016 % / 1.9567 % ||T1||/||T2|| : 7.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.501429 | | 3 1 | 2 2 | 6 | | 0.835648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2145 % Double Excitation Contribution (+/-): 0.0017 % / 1.7837 % ||T1||/||T2|| : 7.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.224834 | | 3 1 | 3 2 | 7 | | -0.962032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026724 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= 0.272009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160675 4.372189 2 0.272008 7.401716 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.730984057236156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.846127 | | 3 1 | 2 2 | 6 | | -0.483553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.0016 % / 1.9567 % ||T1||/||T2|| : 7.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.501420 | | 3 1 | 2 2 | 6 | | 0.835653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048147 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036144 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160674 4.372160 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.842318165852243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3612 % Double Excitation Contribution (+/-): 0.0018 % / 1.6370 % ||T1||/||T2|| : 7.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.846127 | | 3 1 | 2 2 | 6 | | -0.483553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025603 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.701144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4317376882 11.7481801119 2 0.6013042573 16.3623211725 3 0.6995618038 19.0360450214 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.571254420989369 @@ 4 2 -7.401687851901202 @@ 4 3 -7.303430305418226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4162 % Double Excitation Contribution : 10.5838 % ||T1||/||T2|| : 2.9066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066281 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066281 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.077001 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112147 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153536 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129006 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189120 Printed all double excitations greater than 0.065065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0944 % Double Excitation Contribution : 98.9056 % ||T1||/||T2|| : 0.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.104609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.539276 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446540 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.247059 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446540 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259479 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.247059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.020922 Printed all double excitations greater than 0.198903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632759 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.301681 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632759 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.301681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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= 0.699562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431738 11.748181 2 0.601305 16.362341 3 0.699563 19.036065 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.303429581900809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4162 % Double Excitation Contribution : 10.5838 % ||T1||/||T2|| : 2.9066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066280 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066280 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.077001 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112148 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153536 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129006 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189120 Printed all double excitations greater than 0.065065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0943 % Double Excitation Contribution : 98.9057 % ||T1||/||T2|| : 0.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.104608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.539276 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446540 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.247059 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446540 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259479 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.247059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.020922 Printed all double excitations greater than 0.198903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632759 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.301681 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632759 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.301681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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= 0.601305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431739 11.748219 2 0.601349 16.363532 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.401643340202847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4167 % Double Excitation Contribution : 10.5833 % ||T1||/||T2|| : 2.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945603 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066269 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066269 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.076994 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112151 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153539 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129009 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189121 Printed all double excitations greater than 0.065064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0939 % Double Excitation Contribution : 98.9061 % ||T1||/||T2|| : 0.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.104585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.539271 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446537 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.247086 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446537 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259462 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.247086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.020918 Printed all double excitations greater than 0.198903 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431741 11.748282 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.571250690881219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4176 % Double Excitation Contribution : 10.5824 % ||T1||/||T2|| : 2.9068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066262 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066262 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.076987 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112142 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153533 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129000 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189122 Printed all double excitations greater than 0.065061 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.706112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4326061775 11.7718129084 2 0.5838886653 15.8884188066 3 0.7045359879 19.1713994558 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.570385931670732 @@ 4 2 -7.419103443928539 @@ 4 3 -7.298456121327618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution (+/-): 0.0014 % / 2.0266 % ||T1||/||T2|| : 6.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0043 % / 99.9957 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.526976 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.450352 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.263058 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.450352 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302258 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.263057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 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 : 19.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1966 % Double Excitation Contribution (+/-): 0.0017 % / 99.8016 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.044344 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631132 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.298304 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631132 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.298303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.008869 Printed all double excitations greater than 0.199803 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= 0.704536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432606 11.771812 2 0.583889 15.888439 3 0.704537 19.171419 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.298455403920319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution (+/-): 0.0014 % / 2.0266 % ||T1||/||T2|| : 6.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0043 % / 99.9957 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.526976 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.450352 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.263058 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.450352 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302258 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.263057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 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 : 19.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1966 % Double Excitation Contribution (+/-): 0.0017 % / 99.8016 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.044344 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631132 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.298304 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631132 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.298303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.008869 Printed all double excitations greater than 0.199803 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= 0.583889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432604 11.771765 2 0.583943 15.889907 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.419048771803290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution (+/-): 0.0014 % / 2.0266 % ||T1||/||T2|| : 6.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0043 % / 99.9957 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.526961 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.450347 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.263103 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.450347 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302223 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.263103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 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= 0.432604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432602 11.771709 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.570389744665140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution (+/-): 0.0014 % / 2.0266 % ||T1||/||T2|| : 6.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028482 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9689485438 Total MP2 energy: -7.9943015915 Total CC2 energy: -7.9944055119 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1483927 | 4.03797 | 32568.427 | 96.34 | | ^1A1 | 2 | 0.2545955 | 6.92790 | 55877.256 | 97.22 | | ^1A1 | 3 | 0.2887196 | 7.85646 | 63366.637 | 96.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1293534 | 3.51989 | 28389.796 | 99.50 | | ^3A1 | 2 | 0.2232831 | 6.07584 | 49004.982 | 99.40 | | ^3A1 | 3 | 0.2889217 | 7.86196 | 63410.983 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1862052 | 5.06690 | 40867.328 | 95.62 | | ^1B1 | 2 | 0.2913294 | 7.92748 | 63939.406 | 96.17 | | ^1B1 | 3 | 0.4572128 | 12.44139 | 100346.605 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1657404 | 4.51003 | 36375.822 | 99.45 | | ^3B1 | 2 | 0.2780932 | 7.56730 | 61034.412 | 99.18 | | ^3B1 | 3 | 0.4107270 | 11.17645 | 90144.153 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1862052 | 5.06690 | 40867.328 | 95.62 | | ^1B2 | 2 | 0.2913294 | 7.92748 | 63939.406 | 96.17 | | ^1B2 | 3 | 0.4572128 | 12.44139 | 100346.605 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1657404 | 4.51003 | 36375.822 | 99.45 | | ^3B2 | 2 | 0.2780932 | 7.56730 | 61034.412 | 99.18 | | ^3B2 | 3 | 0.4107270 | 11.17645 | 90144.153 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4438943 | 12.07898 | 97423.540 | 95.46 | | ^1A2 | 2 | 0.7189991 | 19.56496 | 157802.069 | 0.21 | | ^1A2 | 3 | 0.8569252 | 23.31812 | 188073.338 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4419490 | 12.02604 | 96996.587 | 99.40 | | ^3A2 | 2 | 0.7183615 | 19.54761 | 157662.126 | 0.00 | | ^3A2 | 3 | 0.8569255 | 23.31813 | 188073.397 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8460128368 2 ^1A1 -7.7398099968 3 ^1A1 -7.7056858679 1 ^3A1 -7.8650520841 2 ^3A1 -7.7711223815 3 ^3A1 -7.7054838109 1 ^1B1 -7.8082002624 2 ^1B1 -7.7030761378 3 ^1B1 -7.5371927358 1 ^3B1 -7.8286650700 2 ^3B1 -7.7163122662 3 ^3B1 -7.5836785261 1 ^1B2 -7.8082002624 2 ^1B2 -7.7030761378 3 ^1B2 -7.5371927358 1 ^3B2 -7.8286650700 2 ^3B2 -7.7163122662 3 ^3B2 -7.5836785261 1 ^1A2 -7.5505111996 2 ^1A2 -7.2754063749 3 ^1A2 -7.1374803256 1 ^3A2 -7.5524565400 2 ^3A2 -7.2760440039 3 ^3A2 -7.1374800571 Total SCF energy: -7.9689485438 Total RSTAR energy: -7.9944055119 Total CCSD energy: -8.0029719419 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1394900 | 3.79571 | 30614.506 | 91.44 | | ^1A1 | 2 | 0.2454338 | 6.67859 | 53866.488 | 93.00 | | ^1A1 | 3 | 0.2821927 | 7.67886 | 61934.148 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1264964 | 3.44214 | 27762.740 | 98.78 | | ^3A1 | 2 | 0.2200302 | 5.98733 | 48291.040 | 98.56 | | ^3A1 | 3 | 0.2817588 | 7.66705 | 61838.903 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1772640 | 4.82360 | 38904.947 | 90.85 | | ^1B1 | 2 | 0.2832547 | 7.70775 | 62167.221 | 91.58 | | ^1B1 | 3 | 0.4476228 | 12.18044 | 98241.851 | 91.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1606830 | 4.37241 | 35265.837 | 98.37 | | ^3B1 | 2 | 0.2720228 | 7.40212 | 59702.107 | 98.05 | | ^3B1 | 3 | 0.4045442 | 11.00821 | 88787.189 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1772640 | 4.82360 | 38904.947 | 90.85 | | ^1B2 | 2 | 0.2832547 | 7.70775 | 62167.221 | 91.58 | | ^1B2 | 3 | 0.4476228 | 12.18044 | 98241.851 | 91.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1606830 | 4.37241 | 35265.837 | 98.37 | | ^3B2 | 2 | 0.2720228 | 7.40212 | 59702.107 | 98.05 | | ^3B2 | 3 | 0.4045442 | 11.00821 | 88787.189 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4317751 | 11.74920 | 94763.682 | 89.47 | | ^1A2 | 2 | 0.6028854 | 16.40535 | 132318.058 | 1.08 | | ^1A2 | 3 | 0.7011440 | 19.07910 | 153883.328 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4326026 | 11.77172 | 94945.291 | 97.98 | | ^3A2 | 2 | 0.5854832 | 15.93181 | 128498.716 | 0.00 | | ^3A2 | 3 | 0.7061120 | 19.21428 | 154973.663 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8634819857 2 ^1A1 -7.7575381602 3 ^1A1 -7.7207791964 1 ^3A1 -7.8764755910 2 ^3A1 -7.7829417740 3 ^3A1 -7.7212131651 1 ^1B1 -7.8257079573 2 ^1B1 -7.7197172373 3 ^1B1 -7.5553491287 1 ^3B1 -7.8422889661 2 ^3B1 -7.7309491256 3 ^3B1 -7.5984277384 1 ^1B2 -7.8257079573 2 ^1B2 -7.7197172373 3 ^1B2 -7.5553491287 1 ^3B2 -7.8422889661 2 ^3B2 -7.7309491256 3 ^3B2 -7.5984277384 1 ^1A2 -7.5711968310 2 ^1A2 -7.4000865022 3 ^1A2 -7.3018279051 1 ^3A2 -7.5703693605 2 ^3A2 -7.4174887050 3 ^3A2 -7.2968599711 Total SCF energy: -7.9689485438 Total RSTAR energy: -8.0029719419 Total CC3 energy: -8.0029921092 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1394250 | 3.79395 | 30600.254 | 91.39 | | ^1A1 | 2 | 0.2454361 | 6.67866 | 53866.989 | 92.98 | | ^1A1 | 3 | 0.2821766 | 7.67842 | 61930.604 | 91.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1265331 | 3.44314 | 27770.801 | 98.77 | | ^3A1 | 2 | 0.2200577 | 5.98807 | 48297.073 | 98.56 | | ^3A1 | 3 | 0.2817462 | 7.66671 | 61836.153 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1772345 | 4.82280 | 38898.481 | 90.81 | | ^1B1 | 2 | 0.2832128 | 7.70661 | 62158.021 | 91.55 | | ^1B1 | 3 | 0.4476196 | 12.18035 | 98241.146 | 91.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1606739 | 4.37216 | 35263.854 | 98.36 | | ^3B1 | 2 | 0.2720081 | 7.40172 | 59698.866 | 98.04 | | ^3B1 | 3 | 0.4045382 | 11.00805 | 88785.877 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1772345 | 4.82280 | 38898.481 | 90.81 | | ^1B2 | 2 | 0.2832128 | 7.70661 | 62158.021 | 91.55 | | ^1B2 | 3 | 0.4476196 | 12.18035 | 98241.146 | 91.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1606739 | 4.37216 | 35263.854 | 98.36 | | ^3B2 | 2 | 0.2720081 | 7.40172 | 59698.866 | 98.04 | | ^3B2 | 3 | 0.4045382 | 11.00805 | 88785.877 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4317414 | 11.74828 | 94756.288 | 89.42 | | ^1A2 | 2 | 0.6013488 | 16.36353 | 131980.798 | 1.09 | | ^1A2 | 3 | 0.6995625 | 19.03606 | 153536.226 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4326024 | 11.77171 | 94945.244 | 97.97 | | ^3A2 | 2 | 0.5839433 | 15.88991 | 128160.748 | 0.00 | | ^3A2 | 3 | 0.7045367 | 19.17142 | 154627.932 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8635670899 2 ^1A1 -7.7575560451 3 ^1A1 -7.7208155137 1 ^3A1 -7.8764590285 2 ^3A1 -7.7829344491 3 ^3A1 -7.7212458619 1 ^1B1 -7.8257575862 2 ^1B1 -7.7197793262 3 ^1B1 -7.5553725105 1 ^3B1 -7.8423181659 2 ^3B1 -7.7309840572 3 ^3B1 -7.5984538819 1 ^1B2 -7.8257575862 2 ^1B2 -7.7197793262 3 ^1B2 -7.5553725105 1 ^3B2 -7.8423181659 2 ^3B2 -7.7309840572 3 ^3B2 -7.5984538819 1 ^1A2 -7.5712506909 2 ^1A2 -7.4016433402 3 ^1A2 -7.3034295819 1 ^3A2 -7.5703897447 2 ^3A2 -7.4190487718 3 ^3A2 -7.2984554039 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 191.390 31.103 Date and time (Linux) : Wed Oct 9 17:20:41 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 12 seconds Total wall time used in DALTON: 31.15 seconds Date and time (Linux) : Wed Oct 9 17:20:41 2019 Host name : nazare020.cluster