************************************************************************ *************** 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 16:39:32 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=9.0 Atoms=1 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.51242410 Isotope 1 3 : 0.00000000 0.00000000 -1.38757590 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 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3875759041 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.179675 0.000000 1.000000 0.000000 IC 5.179675 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 97569.64 MHz ( 3.254573 cm-1) @ Nuclear repulsion energy : 14.210526315789 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 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 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.44908915 1.14147069 3.80753638 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383668 -2.703704 -1.484247 -0.632788 -0.179869 -0.104924 Huckel EWMO eigenvalues for symmetry : 2 -0.742387 -0.117613 Huckel EWMO eigenvalues for symmetry : 3 -0.742387 -0.117613 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:39:32 2019 Host name : nazare072.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 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 -106.459179628 1.55D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.959167 @ MULPOP Li 0.60; F -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.556742997 5.58D-01 -9.76D-02 4 1 1 0 Virial theorem: -V/T = 1.985279 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.574197562 1.58D-01 -1.75D-02 4 1 1 0 Virial theorem: -V/T = 1.976614 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.577788744 5.02D-02 -3.59D-03 4 1 1 0 Virial theorem: -V/T = 1.978707 @ MULPOP Li 0.61; F -0.61; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.578402437 1.17D-02 -6.14D-04 4 1 1 0 Virial theorem: -V/T = 1.978570 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 6 -106.578443412 2.59D-03 -4.10D-05 4 1 1 0 Virial theorem: -V/T = 1.978546 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 7 -106.578444582 5.81D-04 -1.17D-06 4 1 1 0 Virial theorem: -V/T = 1.978580 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 8 -106.578444633 7.76D-05 -5.13D-08 4 1 1 0 Virial theorem: -V/T = 1.978576 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 9 -106.578444634 8.19D-06 -1.38D-09 4 1 1 0 Virial theorem: -V/T = 1.978576 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 10 -106.578444634 1.85D-06 -9.24D-12 4 1 1 0 Virial theorem: -V/T = 1.978576 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 11 -106.578444634 4.60D-07 -5.40D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.578444634236 4.60D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11269704 -2.48231661 -1.39637902 -0.49279104 0.01257616 0.08218569 0.15468715 0.33320606 0.37918470 0.50201558 0.78741574 1.96267350 2.46793980 4.08082202 4.14948960 8.30716800 2 B1 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228 4.02037571 3 B2 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228 4.02037571 4 A2 0.37918470 4.08082202 E(LUMO) : 0.01257616 au (symmetry 1) - E(HOMO) : -0.49279104 au (symmetry 1) ------------------------------------------ gap : 0.50536720 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.578444634236 @ Nuclear repulsion: 14.210526315789 @ Electronic energy: -120.788970950025 @ Final gradient norm: 0.000000459545 Date and time (Linux) : Wed Oct 9 16:39:32 2019 Host name : nazare072.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 0.0007 0.9360 0.3845 -0.4780 0.1368 -0.2158 0.1880 2 Li :s 0.0018 -0.0116 0.0853 -0.3396 0.0427 -0.2952 0.8087 3 Li :s -0.0002 -0.0032 0.0108 -0.0893 -0.9416 0.6479 -1.4624 4 Li :pz 0.0006 0.0002 -0.0568 0.0931 0.0741 -0.3867 -0.7723 5 Li :pz -0.0002 -0.0001 0.0164 -0.0774 0.5219 1.0253 0.3883 6 Li :dxx -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772 7 Li :dyy -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772 8 Li :dzz -0.0002 0.0034 -0.0340 0.0646 0.0112 -0.0443 0.2497 9 F :s 1.0008 -0.0043 0.0069 0.0083 -0.0067 -0.0089 -0.0190 10 F :s 0.0058 0.1838 -0.9448 0.0355 0.0112 -0.0974 -0.0509 11 F :s -0.0032 -0.0409 -0.0331 -0.0063 0.0803 0.1124 0.2342 12 F :pz -0.0005 -0.1160 0.0329 -1.0298 0.0508 -0.1090 0.0319 13 F :pz 0.0005 0.0362 0.0157 -0.0300 -0.0270 -0.0190 -0.1671 16 F :dzz -0.0006 0.0085 -0.0059 0.0125 0.0012 -0.0030 -0.0034 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4020 0.0000 0.4509 -1.6100 0.9086 -1.4225 0.0000 2 Li :s 0.7929 0.0000 1.0037 -5.3192 1.6996 -2.9233 -0.0000 3 Li :s -0.6915 0.0000 -0.5719 -0.0967 -0.0937 0.4178 0.0000 4 Li :pz 0.7956 0.0000 1.3514 -0.5304 -0.3833 -0.9943 -0.0000 5 Li :pz -0.4563 -0.0000 -0.4652 0.2235 0.0276 0.3331 0.0000 6 Li :dxx 0.2530 -0.4996 -0.2422 1.3438 -0.2842 0.5209 0.0371 7 Li :dyy 0.2530 0.4996 -0.2422 1.3438 -0.2842 0.5209 -0.0371 8 Li :dzz -0.3371 -0.0000 0.6780 1.2332 -0.7143 0.2919 0.0000 9 F :s -0.0085 0.0000 0.0598 -0.0185 -0.0910 -0.7516 0.0000 10 F :s -0.2021 -0.0000 -0.1146 0.0597 -0.4026 -3.0260 0.0000 11 F :s -0.1119 -0.0000 -1.2607 0.7903 0.6246 4.9640 -0.0000 12 F :pz 0.1728 -0.0000 -0.1320 -0.1015 -1.3522 0.1662 -0.0000 13 F :pz 0.0921 0.0000 -0.1850 -0.2952 2.2124 -0.5236 0.0000 14 F :dxx 0.0003 -0.0055 0.0199 -0.0066 -0.0419 -0.1272 -0.5010 15 F :dyy 0.0003 0.0055 0.0199 -0.0066 -0.0419 -0.1272 0.5010 16 F :dzz -0.0062 0.0000 0.0196 0.0045 0.0174 -0.1891 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262 2 Li :px 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653 3 Li :dxz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188 4 F :px -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697 5 F :px -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079 6 F :dxz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262 2 Li :py 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653 3 Li :dyz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188 4 F :py -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697 5 F :py -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079 6 F :dyz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9992 -0.0741 2 F :dxy -0.0110 1.0019 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:39:32 2019 Host name : nazare072.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 : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -106.7880802790078434 Iter. 1: Coupled cluster CC2 energy : -106.7878055105541648 Iter. 2: Coupled cluster CC2 energy : -106.7909807465224645 Iter. 3: Coupled cluster CC2 energy : -106.7920861334940099 Iter. 4: Coupled cluster CC2 energy : -106.7922394951216774 Iter. 5: Coupled cluster CC2 energy : -106.7922581450383603 Iter. 6: Coupled cluster CC2 energy : -106.7923040182186440 Iter. 7: Coupled cluster CC2 energy : -106.7923162091398552 Iter. 8: Coupled cluster CC2 energy : -106.7923135952415947 Iter. 9: Coupled cluster CC2 energy : -106.7923131232300875 Iter. 10: Coupled cluster CC2 energy : -106.7923130607195787 Iter. 11: Coupled cluster CC2 energy : -106.7923126930611204 Iter. 12: Coupled cluster CC2 energy : -106.7923126111164720 Iter. 13: Coupled cluster CC2 energy : -106.7923126198015638 CC2 energy converged to within 0.10D-07 is -106.792312619802 Final 2-norm of the CC vector function: 1.90173278D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5784446342 Total MP2 energy: -106.7880802790 Total CC2 energy: -106.7923126198 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1701015484 4.6286985883 2 0.2609755905 7.1015070634 3 0.3217575470 8.7554682326 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.622211071398681 @@ 1 2 -106.531337029269267 @@ 1 3 -106.470555072850047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7918 % Double Excitation Contribution : 8.2082 % ||T1||/||T2|| : 3.3441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.862553 | | 1 1 | 2 4 | 38 | | -0.286047 | | 1 1 | 3 4 | 39 | | -0.281387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.063369 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.093874 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.075442 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.062676 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.085587 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.078309 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057410 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.085587 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.078309 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3301 % Double Excitation Contribution : 7.6699 % ||T1||/||T2|| : 3.4696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.241136 | | 1 1 | 2 4 | 38 | | 0.894605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.089324 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.068554 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.065129 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.077487 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.083599 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.060111 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.077488 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.083600 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.060111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192177 Printed all double excitations greater than 0.055389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3351 % Double Excitation Contribution : 8.6649 % ||T1||/||T2|| : 3.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.322189 | | 1 1 | 3 4 | 39 | | 0.890091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.070004 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.088082 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.082074 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.066416 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.088739 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.081641 | | 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.059631 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.088738 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.081641 | | 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.059631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058872 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1702576953 4.6329475608 2 0.2584707688 7.0333473958 3 0.3207699311 8.7285938368 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.622054924526950 @@ 1 2 -106.533841851038872 @@ 1 3 -106.471542688751228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1474 % Double Excitation Contribution (+/-): 0.9842 % / 1.8684 % ||T1||/||T2|| : 5.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.881100 | | 1 1 | 2 4 | 38 | | -0.312856 | | 1 1 | 3 4 | 39 | | -0.286470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038096 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.037560 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.044134 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.036152 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.039993 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.037560 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.044134 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.036152 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.039993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0665 % Double Excitation Contribution (+/-): 1.0130 % / 1.9205 % ||T1||/||T2|| : 5.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.259134 | | 1 1 | 2 4 | 38 | | 0.908251 | | 1 1 | 3 4 | 39 | | -0.208733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043971 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.040173 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.034596 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.035827 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.039407 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037204 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.042339 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.035825 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.039409 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037205 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.042338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6577 % Double Excitation Contribution (+/-): 1.1400 % / 2.2023 % ||T1||/||T2|| : 5.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.333977 | | 1 1 | 3 4 | 39 | | 0.910043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.040882 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.038247 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.039996 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.045440 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.038181 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.041601 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.039996 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.045441 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.038181 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.041601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475868493 6.7371808814 2 0.2826666418 7.6917505945 3 0.3604321105 9.8078566397 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.544725770508606 @@ 2 2 -106.509645977960702 @@ 2 3 -106.431880509327527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7221 % Double Excitation Contribution : 8.2779 % ||T1||/||T2|| : 3.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.917682 | | 2 1 | 2 4 | 17 | | -0.258153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089636 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.088332 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061424 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087377 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.086827 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061360 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.068692 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.094186 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.078877 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7154 % Double Excitation Contribution : 7.2846 % ||T1||/||T2|| : 3.5676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.867460 | | 1 2 | 2 1 | 22 | | -0.301561 | | 1 2 | 3 1 | 23 | | -0.267010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.059038 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.066716 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.062708 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100109 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.083417 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055231 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.082708 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5696 % Double Excitation Contribution : 7.4304 % ||T1||/||T2|| : 3.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.247166 | | 2 1 | 2 4 | 17 | | 0.923613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.060222 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075068 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072513 | | 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.063204 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.093837 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.077540 | | 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.057353 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.083400 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.076101 | | 4 1 3 1 | 1 5 1 3 | 33 29 | 985 | 0.056992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192426 Printed all double excitations greater than 0.054518 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2465744319 6.7096316025 2 0.2810518576 7.6478100790 3 0.3575006198 9.7280867220 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.545738187912292 @@ 2 2 -106.511260762242728 @@ 2 3 -106.434811999951989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9282 % Double Excitation Contribution (+/-): 0.9823 % / 2.0895 % ||T1||/||T2|| : 5.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.936711 | | 2 1 | 2 4 | 17 | | -0.282089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.036477 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044774 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040632 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044714 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040616 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044511 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040257 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044225 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.045775 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.040594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5575 % Double Excitation Contribution (+/-): 0.7411 % / 1.7014 % ||T1||/||T2|| : 6.3200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.878286 | | 1 2 | 2 1 | 22 | | -0.331275 | | 1 2 | 3 1 | 23 | | -0.270320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.032292 | | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.031936 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044655 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041546 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.035836 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041709 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033416 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2627 % Double Excitation Contribution (+/-): 0.8696 % / 1.8677 % ||T1||/||T2|| : 5.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.271495 | | 2 1 | 2 4 | 17 | | 0.940979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.033119 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.037913 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.035701 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.040504 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (+) 979 | 0.035924 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.038818 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.037882 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.042247 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (+) 984 | 0.034957 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.038592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.033090 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475868493 6.7371808814 2 0.2826666418 7.6917505945 3 0.3604321105 9.8078566397 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.544725770508606 @@ 3 2 -106.509645977960702 @@ 3 3 -106.431880509327527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7221 % Double Excitation Contribution : 8.2779 % ||T1||/||T2|| : 3.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.917682 | | 3 1 | 2 4 | 17 | | -0.258153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087377 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.086827 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061360 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089636 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.088332 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061424 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.068692 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.094186 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.078877 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7154 % Double Excitation Contribution : 7.2846 % ||T1||/||T2|| : 3.5676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.867460 | | 1 3 | 2 1 | 24 | | -0.301561 | | 1 3 | 3 1 | 25 | | -0.267010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072176 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100109 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.083417 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055231 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.059038 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.066716 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.062708 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.082708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5696 % Double Excitation Contribution : 7.4304 % ||T1||/||T2|| : 3.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.247166 | | 3 1 | 2 4 | 17 | | 0.923613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.060222 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075068 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072513 | | 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.063204 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.083400 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.076101 | | 1 1 3 1 | 6 5 1 3 | 28 29 | 980 | 0.056992 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.093837 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.077540 | | 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.057353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192426 Printed all double excitations greater than 0.054518 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2465744319 6.7096316025 2 0.2810518576 7.6478100790 3 0.3575006198 9.7280867220 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.545738187912292 @@ 3 2 -106.511260762242728 @@ 3 3 -106.434811999951975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9282 % Double Excitation Contribution (+/-): 0.9823 % / 2.0895 % ||T1||/||T2|| : 5.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.936711 | | 3 1 | 2 4 | 17 | | -0.282089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044511 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044225 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036477 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044774 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040632 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044714 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.045775 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.040594 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040616 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5575 % Double Excitation Contribution (+/-): 0.7411 % / 1.7014 % ||T1||/||T2|| : 6.3200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.878286 | | 1 3 | 2 1 | 24 | | -0.331275 | | 1 3 | 3 1 | 25 | | -0.270320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036449 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044655 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041546 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.032292 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.031936 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041709 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.035836 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2627 % Double Excitation Contribution (+/-): 0.8696 % / 1.8677 % ||T1||/||T2|| : 5.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.271495 | | 3 1 | 2 4 | 17 | | 0.940979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.033119 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.037913 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.035701 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.042247 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.038592 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.040504 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (+) 984 | 0.035924 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.038818 | | 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.037882 | | 2 2 3 1 | 5 3 1 4 | 18 18 | (+) 2296 | -0.034957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.033090 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3571635678 9.7189150684 2 0.3586420944 9.7591478234 3 0.4717434068 12.8367910914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.435149052031235 @@ 4 2 -106.433670525443318 @@ 4 3 -106.320569212986101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7397 % Double Excitation Contribution : 7.2603 % ||T1||/||T2|| : 3.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.652077 | | 3 2 | 1 1 | 9 | | 0.652137 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068391 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.064903 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060413 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.057548 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.054704 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060416 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.057554 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.054699 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068387 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.064895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9470 % Double Excitation Contribution : 7.0530 % ||T1||/||T2|| : 3.6302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.653320 | | 3 2 | 1 1 | 9 | | -0.653286 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067469 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.064748 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060193 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.057665 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.054902 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060189 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.057662 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.054904 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067473 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.064752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192818 Printed all double excitations greater than 0.053115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4065 % Double Excitation Contribution : 6.5935 % ||T1||/||T2|| : 3.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 15 | | 0.649658 | | 3 2 | 2 1 | 10 | | 0.649507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063656 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069489 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.056348 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063668 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069501 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.056361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.193294 Printed all double excitations greater than 0.051356 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3549344388 9.6582573833 2 0.3581985758 9.7470790695 3 0.4669015907 12.7050385726 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.437378181008683 @@ 4 2 -106.434114044002101 @@ 4 3 -106.325411029108764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4181 % Double Excitation Contribution (+/-): 0.8260 % / 1.7558 % ||T1||/||T2|| : 6.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.660612 | | 2 3 | 2 1 | 15 | | -0.208197 | | 3 2 | 1 1 | 9 | | 0.660617 | | 3 2 | 2 1 | 10 | | -0.208199 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033702 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.032529 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033702 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.032528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2883 % Double Excitation Contribution (+/-): 0.8609 % / 1.8508 % ||T1||/||T2|| : 5.9898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.667368 | | 3 2 | 1 1 | 9 | | 0.667394 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034819 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.033202 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034818 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.7234 % / 1.5710 % ||T1||/||T2|| : 6.5256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.203372 | | 2 3 | 2 1 | 15 | | 0.656585 | | 3 2 | 1 1 | 9 | | 0.203429 | | 3 2 | 2 1 | 10 | | 0.656759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 394 | 0.007080 | | 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 658 | -0.007079 | | 1 2 3 1 | 8 2 1 3 | 30 12 | (-) 404 | -0.006274 | | 1 2 3 1 | 12 2 1 3 | 34 12 | (-) 408 | 0.007005 | | 3 1 1 2 | 2 2 3 1 | 12 22 | (-) 726 | -0.007005 | | 3 1 1 2 | 2 12 3 1 | 12 32 | (-) 1066 | -0.006274 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.006721 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.007038 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.015482 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.017344 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.019506 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.021422 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | -0.018441 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.020306 | | 4 1 1 1 | 2 8 3 3 | 6 32 | (+) 1720 | 0.010985 | | 4 1 1 1 | 2 8 3 3 | 6 32 | (-) 1720 | -0.011255 | | 4 1 1 1 | 2 8 4 3 | 8 32 | (+) 1722 | 0.016300 | | 4 1 1 1 | 2 8 4 3 | 8 32 | (-) 1722 | -0.017211 | | 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | -0.026297 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (+) 1734 | 0.022492 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | -0.024468 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | 0.017779 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | -0.017395 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.008074 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.009022 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.006720 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.007037 | | 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | -0.007511 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.015478 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.017339 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | 0.019500 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | -0.021416 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | -0.018435 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.020299 | | 4 1 1 1 | 2 12 4 4 | 8 48 | (+) 2010 | 0.010982 | | 4 1 1 1 | 2 12 4 4 | 8 48 | (-) 2010 | -0.011252 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.006999 | | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.013295 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.012422 | | 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.007512 | | 3 1 2 1 | 2 7 1 3 | 10 31 | (+) 1706 | 0.007839 | | 3 1 2 1 | 2 7 1 3 | 10 31 | (-) 1706 | -0.008220 | | 3 1 2 1 | 4 7 1 3 | 12 31 | (+) 1708 | 0.009158 | | 3 1 2 1 | 4 7 1 3 | 12 31 | (-) 1708 | -0.010497 | | 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | 0.016930 | | 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | 0.006152 | | 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.011557 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.011104 | | 3 1 2 1 | 4 11 1 4 | 12 47 | (+) 1996 | 0.007837 | | 3 1 2 1 | 4 11 1 4 | 12 47 | (-) 1996 | -0.008218 | | 3 1 2 1 | 2 12 1 4 | 10 48 | (+) 2012 | 0.016295 | | 3 1 2 1 | 2 12 1 4 | 10 48 | (-) 2012 | -0.017206 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.007281 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.007492 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.011120 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.011999 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.008076 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.009024 | | 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.006146 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.022620 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.011558 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.010366 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.011112 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.006936 | | 2 1 3 1 | 2 7 1 3 | 15 31 | (+) 1711 | 0.008423 | | 2 1 3 1 | 2 7 1 3 | 15 31 | (-) 1711 | -0.008996 | | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.029264 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028043 | | 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | -0.019270 | | 2 1 3 1 | 5 8 1 3 | 18 32 | (-) 1732 | 0.015044 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.007265 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.007474 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.011124 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.012003 | | 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | -0.006936 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.007006 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.013295 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.012412 | | 2 1 3 1 | 1 11 1 4 | 14 47 | (+) 1998 | 0.009155 | | 2 1 3 1 | 1 11 1 4 | 14 47 | (-) 1998 | -0.010495 | | 2 1 3 1 | 4 11 1 4 | 17 47 | (+) 2001 | 0.008421 | | 2 1 3 1 | 4 11 1 4 | 17 47 | (-) 2001 | -0.008994 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.022616 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (-) 2017 | 0.015039 | | 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | -0.026288 | | 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | -0.024462 | | 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | -0.017390 | | 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.016925 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.029252 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028035 | | 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.019263 | | 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.010357 | | 4 2 1 2 | 2 4 1 1 | 2 52 | (+) 2076 | -0.022488 | | 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | -0.017774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.006059 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.7923126198015638 Iter. 1: Coupled cluster CCSD energy : -106.7854206142831828 Iter. 2: Coupled cluster CCSD energy : -106.7874806101884673 Iter. 3: Coupled cluster CCSD energy : -106.7887496787868145 Iter. 4: Coupled cluster CCSD energy : -106.7886146337154116 Iter. 5: Coupled cluster CCSD energy : -106.7885450628719610 Iter. 6: Coupled cluster CCSD energy : -106.7885169650242432 Iter. 7: Coupled cluster CCSD energy : -106.7885058272640464 Iter. 8: Coupled cluster CCSD energy : -106.7885115278870813 Iter. 9: Coupled cluster CCSD energy : -106.7885141178088446 Iter. 10: Coupled cluster CCSD energy : -106.7885144896529681 Iter. 11: Coupled cluster CCSD energy : -106.7885149766806450 Iter. 12: Coupled cluster CCSD energy : -106.7885151120808587 Iter. 13: Coupled cluster CCSD energy : -106.7885150792910309 Iter. 14: Coupled cluster CCSD energy : -106.7885150453991088 Iter. 15: Coupled cluster CCSD energy : -106.7885150365526243 CCSD energy converged to within 0.10D-07 is -106.788515036553 Final 2-norm of the CC vector function: 1.95752499D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7923126198 Total CCSD energy: -106.7885150366 +--------------------------------------------+ ! 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: 3130 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 0.2098064756 5.7091246162 2 0.3027489145 8.2382170319 3 0.3689191951 10.0388019602 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.578708560991529 @@ 1 2 -106.485766122042563 @@ 1 3 -106.419595841456868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2480 % Double Excitation Contribution : 4.7520 % ||T1||/||T2|| : 4.4770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.851295 | | 1 1 | 2 4 | 38 | | -0.335953 | | 1 1 | 3 4 | 39 | | -0.301992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.050838 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.057425 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.056268 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.058771 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050731 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.056268 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.058771 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4882 % Double Excitation Contribution : 4.5118 % ||T1||/||T2|| : 4.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.283356 | | 1 1 | 2 4 | 38 | | 0.877572 | | 1 1 | 3 4 | 39 | | -0.250495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.046190 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.047147 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060856 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.050770 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.060745 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.052345 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.050770 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.060745 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.052345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3235 % Double Excitation Contribution : 4.6765 % ||T1||/||T2|| : 4.5148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.375005 | | 1 1 | 3 4 | 39 | | 0.885852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.045343 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.048205 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.060826 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.058826 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.061223 | | 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.052742 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.058826 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.061223 | | 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.052742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043250 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2045281409 5.5654938231 2 0.2959497622 8.0532026858 3 0.3659279194 9.9574052079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.583986895675821 @@ 1 2 -106.492565274362562 @@ 1 3 -106.422587117153796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3777 % Double Excitation Contribution (+/-): 0.4678 % / 1.1544 % ||T1||/||T2|| : 7.7872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.853865 | | 1 1 | 2 4 | 38 | | -0.375925 | | 1 1 | 3 4 | 39 | | -0.301943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.028408 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.029341 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.029925 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025608 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.029341 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.029925 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4147 % Double Excitation Contribution (+/-): 0.4758 % / 1.1095 % ||T1||/||T2|| : 7.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.304461 | | 1 1 | 2 4 | 38 | | 0.871352 | | 1 1 | 3 4 | 39 | | -0.293882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.030125 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.025704 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.030889 | | 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.026171 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.025704 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.030889 | | 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.026171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3469 % Double Excitation Contribution (+/-): 0.5139 % / 1.1393 % ||T1||/||T2|| : 7.7130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.384637 | | 1 1 | 3 4 | 39 | | 0.844126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | 0.028317 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.028586 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.029145 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.028586 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.029145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025715 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2871865129 7.8147425424 2 0.3090353138 8.4092786595 3 0.3937248268 10.7137975362 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.501328523655047 @@ 2 2 -106.479479722707978 @@ 2 3 -106.394790209711871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3273 % Double Excitation Contribution : 4.6727 % ||T1||/||T2|| : 4.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.897012 | | 2 1 | 2 4 | 17 | | -0.353990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.059609 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.064692 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053415 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.056890 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.062710 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.052749 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.046482 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.045822 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.060270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3336 % Double Excitation Contribution : 4.6664 % ||T1||/||T2|| : 4.5199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.853591 | | 1 2 | 2 1 | 22 | | -0.351009 | | 1 2 | 3 1 | 23 | | -0.280612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.073985 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.073215 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056388 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.057275 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.056338 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.043584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3785 % Double Excitation Contribution : 4.6215 % ||T1||/||T2|| : 4.5429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.363749 | | 2 1 | 2 4 | 17 | | 0.896043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.047430 | | 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.057738 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.070105 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.062727 | | 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.051560 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.058934 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.059776 | | 4 1 3 1 | 1 5 1 3 | 33 29 | 985 | 0.050204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2846507058 7.7457397222 2 0.3043846713 8.2827282394 3 0.3901244578 10.6158265115 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.503864330714876 @@ 2 2 -106.484130365213232 @@ 2 3 -106.398390578729519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution (+/-): 0.4373 % / 1.1521 % ||T1||/||T2|| : 7.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.900665 | | 2 1 | 2 4 | 17 | | -0.381813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028391 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.031809 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026581 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028698 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025966 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.031591 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026513 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5614 % Double Excitation Contribution (+/-): 0.3445 % / 1.0941 % ||T1||/||T2|| : 8.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.851515 | | 1 2 | 2 1 | 22 | | -0.384965 | | 1 2 | 3 1 | 23 | | -0.282093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.033468 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.035208 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.027627 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.029073 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.028429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4168 % Double Excitation Contribution (+/-): 0.4407 % / 1.1425 % ||T1||/||T2|| : 7.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.395073 | | 2 1 | 2 4 | 17 | | 0.899800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.029031 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.026929 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.030339 | | 1 1 2 1 | 8 5 1 3 | 28 29 | (-) 980 | -0.025374 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.029925 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.030248 | | 4 1 3 1 | 1 5 1 3 | 33 29 | (-) 985 | -0.025323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2871865129 7.8147425424 2 0.3090353138 8.4092786595 3 0.3937248268 10.7137975362 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.501328523655047 @@ 3 2 -106.479479722707993 @@ 3 3 -106.394790209711871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3273 % Double Excitation Contribution : 4.6727 % ||T1||/||T2|| : 4.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.897012 | | 3 1 | 2 4 | 17 | | -0.353990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.056890 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.062710 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.052749 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.059609 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.064692 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053415 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.046482 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.045822 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.060270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3336 % Double Excitation Contribution : 4.6664 % ||T1||/||T2|| : 4.5199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.853591 | | 1 3 | 2 1 | 24 | | -0.351009 | | 1 3 | 3 1 | 25 | | -0.280612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.056338 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.043584 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.073985 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.073215 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056388 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.057275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3785 % Double Excitation Contribution : 4.6215 % ||T1||/||T2|| : 4.5429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.363749 | | 3 1 | 2 4 | 17 | | 0.896043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.047430 | | 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.057738 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.058934 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.059776 | | 1 1 3 1 | 6 5 1 3 | 28 29 | 980 | 0.050204 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.070105 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.062727 | | 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.051560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042995 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2846507058 7.7457397222 2 0.3043846713 8.2827282394 3 0.3901244578 10.6158265115 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.503864330714876 @@ 3 2 -106.484130365213232 @@ 3 3 -106.398390578729519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution (+/-): 0.4373 % / 1.1521 % ||T1||/||T2|| : 7.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.900665 | | 3 1 | 2 4 | 17 | | -0.381813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028698 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.031591 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026513 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028391 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.031809 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026581 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.030403 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.025966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5614 % Double Excitation Contribution (+/-): 0.3445 % / 1.0941 % ||T1||/||T2|| : 8.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.851515 | | 1 3 | 2 1 | 24 | | -0.384965 | | 1 3 | 3 1 | 25 | | -0.282093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.028429 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.033468 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.035208 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.027627 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.029073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4168 % Double Excitation Contribution (+/-): 0.4407 % / 1.1425 % ||T1||/||T2|| : 7.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.395073 | | 3 1 | 2 4 | 17 | | 0.899800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.029031 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.029925 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.030248 | | 1 1 3 1 | 6 5 1 3 | 28 29 | (-) 980 | -0.025323 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.026929 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.030339 | | 1 1 3 1 | 11 5 1 3 | 33 29 | (-) 985 | -0.025374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.3851741013 10.4811204579 2 0.3867597033 10.5242668837 3 0.4943071557 13.4507819326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.403340935265348 @@ 4 2 -106.401755333241724 @@ 4 3 -106.294207880810617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4570 % Double Excitation Contribution : 4.5430 % ||T1||/||T2|| : 4.5839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.641865 | | 2 3 | 2 1 | 15 | | -0.238800 | | 3 2 | 1 1 | 9 | | 0.641865 | | 3 2 | 2 1 | 10 | | -0.238800 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.051264 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.054501 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.044080 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.044080 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.051264 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.054501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6874 % Double Excitation Contribution : 4.3126 % ||T1||/||T2|| : 4.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.642860 | | 2 3 | 2 1 | 15 | | -0.238522 | | 3 2 | 1 1 | 9 | | -0.642861 | | 3 2 | 2 1 | 10 | | 0.238522 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049857 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.053908 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.042136 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.043928 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.042136 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.043928 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049857 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.053908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4800 % Double Excitation Contribution : 4.5200 % ||T1||/||T2|| : 4.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.246264 | | 2 3 | 2 1 | 15 | | 0.637862 | | 3 2 | 1 1 | 9 | | 0.246266 | | 3 2 | 2 1 | 10 | | 0.637868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.050356 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.056913 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.052671 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.050355 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.056912 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.052671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042521 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.3810023340 10.3676008945 2 0.3860772348 10.5056959712 3 0.4888517201 13.3023319767 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.407512702584199 @@ 4 2 -106.402437801741186 @@ 4 3 -106.299663316475943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6211 % Double Excitation Contribution (+/-): 0.3272 % / 1.0517 % ||T1||/||T2|| : 8.4571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.638887 | | 2 3 | 2 1 | 15 | | -0.268174 | | 3 2 | 1 1 | 9 | | 0.638887 | | 3 2 | 2 1 | 10 | | -0.268173 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024647 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.026732 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024647 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.026732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5416 % Double Excitation Contribution (+/-): 0.3423 % / 1.1161 % ||T1||/||T2|| : 8.2200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.650549 | | 2 3 | 2 1 | 15 | | 0.245959 | | 3 2 | 1 1 | 9 | | 0.650548 | | 3 2 | 2 1 | 10 | | -0.245958 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.025850 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.027557 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.025850 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.027557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6203 % Double Excitation Contribution (+/-): 0.3272 % / 1.0525 % ||T1||/||T2|| : 8.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.280058 | | 2 3 | 2 1 | 15 | | 0.632949 | | 3 2 | 1 1 | 9 | | 0.280058 | | 3 2 | 2 1 | 10 | | 0.632949 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.025498 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.025498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023492 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.7885150365526243 Iter. 1: Coupled cluster CC3 energy : -106.7926556450833857 Iter. 2: Coupled cluster CC3 energy : -106.7921129626731300 Iter. 3: Coupled cluster CC3 energy : -106.7922197822484236 Iter. 4: Coupled cluster CC3 energy : -106.7922608528934774 Iter. 5: Coupled cluster CC3 energy : -106.7922710100560266 Iter. 6: Coupled cluster CC3 energy : -106.7922692766070298 Iter. 7: Coupled cluster CC3 energy : -106.7922688679507672 Iter. 8: Coupled cluster CC3 energy : -106.7922690608395300 Iter. 9: Coupled cluster CC3 energy : -106.7922690112192328 Iter. 10: Coupled cluster CC3 energy : -106.7922690774825440 Iter. 11: Coupled cluster CC3 energy : -106.7922690756849136 CC3 energy converged to within 0.10D-07 is -106.792269075685 Final 2-norm of the CC vector function: 6.07158811D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7885150366 Total CC3 energy: -106.7922690757 +--------------------------------------------+ ! 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: 3130 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= 0.368919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2059438341 5.6040167948 2 0.3007404403 8.1835636678 3 0.3654003495 9.9430493006 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.586325241605380 @@ 1 2 -106.491528635408699 @@ 1 3 -106.426868726188218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3529 % Double Excitation Contribution : 9.6471 % ||T1||/||T2|| : 3.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.833101 | | 1 1 | 2 4 | 38 | | -0.315928 | | 1 1 | 3 4 | 39 | | -0.299318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.102950 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067070 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095956 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.087221 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095956 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.087221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190108 Printed all double excitations greater than 0.062120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4470 % Double Excitation Contribution : 8.5530 % ||T1||/||T2|| : 3.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.263111 | | 1 1 | 2 4 | 38 | | 0.864617 | | 1 1 | 3 4 | 39 | | -0.240427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.085753 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.067258 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062600 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.085435 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.088089 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.085435 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.088089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191256 Printed all double excitations greater than 0.058491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7823 % Double Excitation Contribution : 9.2177 % ||T1||/||T2|| : 3.1383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.364322 | | 1 1 | 3 4 | 39 | | 0.865453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.085136 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.073688 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.062159 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.096169 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.088288 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.096169 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.088288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.190559 Printed all double excitations greater than 0.060721 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= 0.365400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205962 5.604499 2 0.300755 8.183949 3 0.365417 9.943508 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.426851862222492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3694 % Double Excitation Contribution : 9.6306 % ||T1||/||T2|| : 3.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.833165 | | 1 1 | 2 4 | 38 | | -0.315998 | | 1 1 | 3 4 | 39 | | -0.299330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.102780 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067012 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095847 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.087155 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095847 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.087155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190126 Printed all double excitations greater than 0.062066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4590 % Double Excitation Contribution : 8.5410 % ||T1||/||T2|| : 3.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.263156 | | 1 1 | 2 4 | 38 | | 0.864665 | | 1 1 | 3 4 | 39 | | -0.240467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.085643 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.067223 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062593 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.085357 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.088031 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.085357 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.088031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191268 Printed all double excitations greater than 0.058450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7958 % Double Excitation Contribution : 9.2042 % ||T1||/||T2|| : 3.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.364368 | | 1 1 | 3 4 | 39 | | 0.865511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.085036 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.073618 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.062153 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.096089 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.088234 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.096089 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.088234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.190574 Printed all double excitations greater than 0.060677 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= 0.300755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206281 5.613186 2 0.300962 8.189602 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= 0.300962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206280 5.613175 2 0.300963 8.189608 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.491306511437841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6538 % Double Excitation Contribution : 9.3462 % ||T1||/||T2|| : 3.1144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.834270 | | 1 1 | 2 4 | 38 | | -0.317113 | | 1 1 | 3 4 | 39 | | -0.299538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.099746 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.066098 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093963 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.086015 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093963 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.086015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190425 Printed all double excitations greater than 0.061143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6710 % Double Excitation Contribution : 8.3290 % ||T1||/||T2|| : 3.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.264190 | | 1 1 | 2 4 | 38 | | 0.865388 | | 1 1 | 3 4 | 39 | | -0.240955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.083553 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.066430 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062648 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.083743 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.086996 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.083743 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.086996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191490 Printed all double excitations greater than 0.057720 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206672 5.623836 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206672 5.623823 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.585597361678623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0128 % Double Excitation Contribution : 8.9872 % ||T1||/||T2|| : 3.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.835612 | | 1 1 | 2 4 | 38 | | -0.318405 | | 1 1 | 3 4 | 39 | | -0.299977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.095892 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.064815 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.091505 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.084500 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.091505 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.084500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190801 Printed all double excitations greater than 0.059957 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.365928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035101782 5.5377936487 2 0.2960203020 8.0551221719 3 0.3634069937 9.8888073313 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.588758897518602 @@ 1 2 -106.496248773675148 @@ 1 3 -106.428862081943066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6159 % Double Excitation Contribution (+/-): 1.0975 % / 2.2866 % ||T1||/||T2|| : 5.3432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.852731 | | 1 1 | 2 4 | 38 | | -0.355042 | | 1 1 | 3 4 | 39 | | -0.304551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038872 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042196 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049706 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037702 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.044557 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042196 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049706 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037702 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.044557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7674 % Double Excitation Contribution (+/-): 1.0654 % / 2.1672 % ||T1||/||T2|| : 5.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.280435 | | 1 1 | 2 4 | 38 | | 0.876618 | | 1 1 | 3 4 | 39 | | -0.273387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043104 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.039539 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.038546 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.043266 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037135 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.044871 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.038546 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.043266 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037135 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.044871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4534 % Double Excitation Contribution (+/-): 1.1964 % / 2.3501 % ||T1||/||T2|| : 5.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.382566 | | 1 1 | 3 4 | 39 | | 0.867411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.039798 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.042036 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048524 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.038123 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.044009 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.042035 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048525 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.038123 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.044009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037665 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= 0.363407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203520 5.538055 2 0.296030 8.055394 3 0.363421 9.889195 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.428847826131801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6198 % Double Excitation Contribution (+/-): 1.0962 % / 2.2840 % ||T1||/||T2|| : 5.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.852727 | | 1 1 | 2 4 | 38 | | -0.355106 | | 1 1 | 3 4 | 39 | | -0.304548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038840 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042160 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049668 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037679 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.044533 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042160 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049668 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037679 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.044533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7710 % Double Excitation Contribution (+/-): 1.0641 % / 2.1649 % ||T1||/||T2|| : 5.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.280500 | | 1 1 | 2 4 | 38 | | 0.876604 | | 1 1 | 3 4 | 39 | | -0.273440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043051 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.039509 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.038517 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.043237 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037115 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.044850 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.038517 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.043237 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037115 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4575 % Double Excitation Contribution (+/-): 1.1950 % / 2.3475 % ||T1||/||T2|| : 5.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.382603 | | 1 1 | 3 4 | 39 | | 0.867413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.039759 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.042006 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048492 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.038102 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.043988 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.042006 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048492 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.038102 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.043988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037643 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= 0.296030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203673 5.542216 2 0.296153 8.058720 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= 0.296153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203674 5.542250 2 0.296154 8.058753 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.496115343014111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7221 % Double Excitation Contribution (+/-): 1.0575 % / 2.2205 % ||T1||/||T2|| : 5.4320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.852865 | | 1 1 | 2 4 | 38 | | -0.356203 | | 1 1 | 3 4 | 39 | | -0.304407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038107 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.041157 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048685 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037065 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.043917 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.041157 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048685 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037065 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.043917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8654 % Double Excitation Contribution (+/-): 1.0293 % / 2.1053 % ||T1||/||T2|| : 5.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.281898 | | 1 1 | 2 4 | 38 | | 0.876423 | | 1 1 | 3 4 | 39 | | -0.274259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.041643 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.038818 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037665 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042404 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.036579 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.044307 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037665 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042404 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.036579 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.044307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035410 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203871 5.547610 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203873 5.547662 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.588396228105225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8441 % Double Excitation Contribution (+/-): 1.0110 % / 2.1448 % ||T1||/||T2|| : 5.5396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.852963 | | 1 1 | 2 4 | 38 | | -0.357379 | | 1 1 | 3 4 | 39 | | -0.304505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.037208 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.039936 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047490 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.036298 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.043162 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.039936 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047490 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.036298 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.043162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035529 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.393725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853564721 7.7649446001 2 0.3091936189 8.4135863581 3 0.3922821073 10.6745391411 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.506912603549097 @@ 2 2 -106.483075456823343 @@ 2 3 -106.399986968361048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9569 % Double Excitation Contribution : 9.0431 % ||T1||/||T2|| : 3.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.880084 | | 2 1 | 2 4 | 17 | | -0.341222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.098024 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093425 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095692 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091572 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.060215 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.088601 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072645 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8342 % Double Excitation Contribution : 8.1658 % ||T1||/||T2|| : 3.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.841072 | | 1 2 | 2 1 | 22 | | -0.338355 | | 1 2 | 3 1 | 23 | | -0.279331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.070119 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057376 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.103050 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093681 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087905 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5314 % Double Excitation Contribution : 8.4686 % ||T1||/||T2|| : 3.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.342103 | | 2 1 | 2 4 | 17 | | 0.885205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075123 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070439 | | 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059559 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.101906 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.085949 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.091176 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.083116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191344 Printed all double excitations greater than 0.058202 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= 0.392282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285363 7.765132 2 0.309195 8.413619 3 0.392286 10.674639 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.399983315211642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9623 % Double Excitation Contribution : 9.0377 % ||T1||/||T2|| : 3.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.880107 | | 2 1 | 2 4 | 17 | | -0.341239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.097988 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093400 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095656 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091546 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.060173 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.088552 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072615 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8342 % Double Excitation Contribution : 8.1658 % ||T1||/||T2|| : 3.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.841070 | | 1 2 | 2 1 | 22 | | -0.338354 | | 1 2 | 3 1 | 23 | | -0.279330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.070119 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057376 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.103050 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093681 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087905 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5358 % Double Excitation Contribution : 8.4642 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.342134 | | 2 1 | 2 4 | 17 | | 0.885218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075090 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070416 | | 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059555 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.101877 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.085932 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.091150 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.083100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058187 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= 0.309195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285621 7.772151 2 0.309308 8.416696 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= 0.309308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285621 7.772147 2 0.309308 8.416695 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.482961228707367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2609 % Double Excitation Contribution : 8.7391 % ||T1||/||T2|| : 3.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.881326 | | 2 1 | 2 4 | 17 | | -0.342032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095778 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092015 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093378 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090130 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.085628 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.071200 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0652 % Double Excitation Contribution : 7.9348 % ||T1||/||T2|| : 3.4063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.841915 | | 1 2 | 2 1 | 22 | | -0.339080 | | 1 2 | 3 1 | 23 | | -0.279590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.067529 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101523 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.092732 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.086175 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.076652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191901 Printed all double excitations greater than 0.056338 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285688 7.773961 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.506581272205636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.881690 | | 2 1 | 2 4 | 17 | | -0.342209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095187 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091647 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.092772 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089757 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.084883 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070842 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.390124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2834772312 7.7138078522 2 0.3060888637 8.3291016725 3 0.3890865393 10.5875833130 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.508791844513297 @@ 2 2 -106.486180211987900 @@ 2 3 -106.403182536339884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7414 % Double Excitation Contribution (+/-): 0.9557 % / 2.3029 % ||T1||/||T2|| : 5.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.896569 | | 2 1 | 2 4 | 17 | | -0.371383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048053 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039164 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046676 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043998 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048612 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040417 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046561 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.044534 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2881 % Double Excitation Contribution (+/-): 0.7356 % / 1.9763 % ||T1||/||T2|| : 5.9895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.850975 | | 1 2 | 2 1 | 22 | | -0.370986 | | 1 2 | 3 1 | 23 | | -0.283662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.034097 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048047 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.045835 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.038236 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044763 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033582 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8831 % Double Excitation Contribution (+/-): 0.9495 % / 2.1674 % ||T1||/||T2|| : 5.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.373787 | | 2 1 | 2 4 | 17 | | 0.900101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.041932 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.042780 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.042066 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.041171 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.046387 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (+) 984 | 0.035870 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.042256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035309 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= 0.389087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283467 7.713527 2 0.306090 8.329140 3 0.389077 10.587315 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.403192394392832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7414 % Double Excitation Contribution (+/-): 0.9557 % / 2.3029 % ||T1||/||T2|| : 5.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.896572 | | 2 1 | 2 4 | 17 | | -0.371368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048054 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039164 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046676 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043998 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048612 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040417 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046561 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.044534 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2892 % Double Excitation Contribution (+/-): 0.7353 % / 1.9755 % ||T1||/||T2|| : 5.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.850975 | | 1 2 | 2 1 | 22 | | -0.370977 | | 1 2 | 3 1 | 23 | | -0.283692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.034086 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048032 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.045823 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.038224 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044750 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033575 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8831 % Double Excitation Contribution (+/-): 0.9495 % / 2.1674 % ||T1||/||T2|| : 5.5753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.373763 | | 2 1 | 2 4 | 17 | | 0.900109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.041930 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.042782 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.042067 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.041171 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.046388 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (+) 984 | 0.035871 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.042256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035309 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= 0.306090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283699 7.719850 2 0.306125 8.330091 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.486143853529398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8613 % Double Excitation Contribution (+/-): 0.9186 % / 2.2201 % ||T1||/||T2|| : 5.5552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.896909 | | 2 1 | 2 4 | 17 | | -0.372013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046875 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038413 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045919 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042755 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047419 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039649 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045800 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.042952 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3779 % Double Excitation Contribution (+/-): 0.7067 % / 1.9154 % ||T1||/||T2|| : 6.0940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.851035 | | 1 2 | 2 1 | 22 | | -0.371781 | | 1 2 | 3 1 | 23 | | -0.283826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.032758 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047238 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.045316 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.037319 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043884 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033020 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.038848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032386 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283751 7.721251 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.508518313653695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8900 % Double Excitation Contribution (+/-): 0.9097 % / 2.2003 % ||T1||/||T2|| : 5.5816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.897057 | | 2 1 | 2 4 | 17 | | -0.372061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046588 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038230 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045738 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042450 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047124 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039464 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045613 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.042584 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035270 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.393725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853564721 7.7649446001 2 0.3091936189 8.4135863581 3 0.3922821073 10.6745391411 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.506912603549097 @@ 3 2 -106.483075456823343 @@ 3 3 -106.399986968361063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9569 % Double Excitation Contribution : 9.0431 % ||T1||/||T2|| : 3.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.880084 | | 3 1 | 2 4 | 17 | | -0.341222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095692 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091572 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.098024 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093425 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.060215 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.088601 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072645 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8342 % Double Excitation Contribution : 8.1658 % ||T1||/||T2|| : 3.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.841072 | | 1 3 | 2 1 | 24 | | -0.338355 | | 1 3 | 3 1 | 25 | | -0.279331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077706 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.103050 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093681 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.070119 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057376 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5314 % Double Excitation Contribution : 8.4686 % ||T1||/||T2|| : 3.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.342103 | | 3 1 | 2 4 | 17 | | 0.885205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075123 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070439 | | 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059559 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.091176 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.083116 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.101906 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.085949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191344 Printed all double excitations greater than 0.058202 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= 0.392282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285363 7.765132 2 0.309195 8.413619 3 0.392286 10.674639 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.399983315211642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9623 % Double Excitation Contribution : 9.0377 % ||T1||/||T2|| : 3.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.880107 | | 3 1 | 2 4 | 17 | | -0.341239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095656 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091546 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.097988 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093400 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.060173 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.088552 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072615 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8342 % Double Excitation Contribution : 8.1658 % ||T1||/||T2|| : 3.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.841070 | | 1 3 | 2 1 | 24 | | -0.338354 | | 1 3 | 3 1 | 25 | | -0.279330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077706 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.103050 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093681 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.070119 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057376 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5358 % Double Excitation Contribution : 8.4642 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.342134 | | 3 1 | 2 4 | 17 | | 0.885218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075090 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070416 | | 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059555 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.091150 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.083100 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.101877 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.085932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058187 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= 0.309195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285621 7.772151 2 0.309308 8.416696 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= 0.309308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285621 7.772147 2 0.309308 8.416695 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.482961228707367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2609 % Double Excitation Contribution : 8.7391 % ||T1||/||T2|| : 3.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.881326 | | 3 1 | 2 4 | 17 | | -0.342032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093378 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090130 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095778 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092015 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.085628 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.071200 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0652 % Double Excitation Contribution : 7.9348 % ||T1||/||T2|| : 3.4063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.841915 | | 1 3 | 2 1 | 24 | | -0.339080 | | 1 3 | 3 1 | 25 | | -0.279590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.076652 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101523 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.092732 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.067529 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.086175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191901 Printed all double excitations greater than 0.056338 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285688 7.773961 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.506581272205636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.881690 | | 3 1 | 2 4 | 17 | | -0.342209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.092772 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089757 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095187 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091647 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.084883 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070842 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.390124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2834772312 7.7138078522 2 0.3060888637 8.3291016725 3 0.3890865393 10.5875833130 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.508791844513297 @@ 3 2 -106.486180211987886 @@ 3 3 -106.403182536339870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7414 % Double Excitation Contribution (+/-): 0.9557 % / 2.3029 % ||T1||/||T2|| : 5.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.896569 | | 3 1 | 2 4 | 17 | | -0.371383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048612 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046561 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048053 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039164 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046676 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.044534 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037177 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043998 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2881 % Double Excitation Contribution (+/-): 0.7356 % / 1.9763 % ||T1||/||T2|| : 5.9895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.850975 | | 1 3 | 2 1 | 24 | | -0.370986 | | 1 3 | 3 1 | 25 | | -0.283662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039394 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048047 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.045835 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.034097 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044763 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.038236 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8831 % Double Excitation Contribution (+/-): 0.9495 % / 2.1674 % ||T1||/||T2|| : 5.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.373787 | | 3 1 | 2 4 | 17 | | 0.900101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041932 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.046387 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.042256 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.042780 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.042066 | | 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.041171 | | 2 2 3 1 | 5 3 1 4 | 18 18 | (+) 2296 | -0.035870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035309 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= 0.389087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283467 7.713527 2 0.306090 8.329140 3 0.389077 10.587315 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.403192394392832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7414 % Double Excitation Contribution (+/-): 0.9557 % / 2.3029 % ||T1||/||T2|| : 5.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.896572 | | 3 1 | 2 4 | 17 | | -0.371368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048612 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046561 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048054 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039164 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046676 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.044534 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037177 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043998 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2892 % Double Excitation Contribution (+/-): 0.7353 % / 1.9755 % ||T1||/||T2|| : 5.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.850975 | | 1 3 | 2 1 | 24 | | -0.370977 | | 1 3 | 3 1 | 25 | | -0.283692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039384 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048032 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.045823 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.034086 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044750 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.038224 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8831 % Double Excitation Contribution (+/-): 0.9495 % / 2.1674 % ||T1||/||T2|| : 5.5753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.373763 | | 3 1 | 2 4 | 17 | | 0.900109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041930 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.046388 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.042256 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.042782 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.042067 | | 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.041171 | | 2 2 3 1 | 5 3 1 4 | 18 18 | (+) 2296 | -0.035871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035309 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= 0.306090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283699 7.719850 2 0.306125 8.330091 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.486143853529398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8613 % Double Excitation Contribution (+/-): 0.9186 % / 2.2201 % ||T1||/||T2|| : 5.5552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.896909 | | 3 1 | 2 4 | 17 | | -0.372013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047419 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045800 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046875 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038413 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045919 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.042952 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036420 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042755 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.039649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3779 % Double Excitation Contribution (+/-): 0.7067 % / 1.9154 % ||T1||/||T2|| : 6.0940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.851035 | | 1 3 | 2 1 | 24 | | -0.371781 | | 1 3 | 3 1 | 25 | | -0.283826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.038848 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047238 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.045316 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.032758 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043884 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.037319 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032386 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283751 7.721251 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.508518313653695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8900 % Double Excitation Contribution (+/-): 0.9097 % / 2.2003 % ||T1||/||T2|| : 5.5816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.897057 | | 3 1 | 2 4 | 17 | | -0.372061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047124 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045613 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046588 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038230 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045738 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.042584 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036235 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042450 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.039464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035270 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.494307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3857730440 10.4974185169 2 0.3875195228 10.5449426225 3 0.4949740390 13.4689287488 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.406496031728395 @@ 4 2 -106.404749552931875 @@ 4 3 -106.297295036700248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0291 % Double Excitation Contribution : 7.9709 % ||T1||/||T2|| : 3.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.630040 | | 2 3 | 2 1 | 15 | | -0.235054 | | 3 2 | 1 1 | 9 | | 0.630040 | | 3 2 | 2 1 | 10 | | -0.235054 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072132 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069760 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064565 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060134 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064565 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060134 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072132 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2329 % Double Excitation Contribution : 7.7671 % ||T1||/||T2|| : 3.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.631495 | | 2 3 | 2 1 | 15 | | -0.233489 | | 3 2 | 1 1 | 9 | | -0.631495 | | 3 2 | 2 1 | 10 | | 0.233489 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071303 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.069395 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064658 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060227 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064658 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.060227 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071303 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4785 % Double Excitation Contribution : 7.5215 % ||T1||/||T2|| : 3.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.238201 | | 2 3 | 2 1 | 15 | | 0.628684 | | 3 2 | 1 1 | 9 | | 0.238201 | | 3 2 | 2 1 | 10 | | 0.628685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.068028 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.072997 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.064678 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.068028 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.072997 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.064678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192332 Printed all double excitations greater than 0.054851 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= 0.494974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385772 10.497403 2 0.387519 10.544930 3 0.494974 13.468926 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.297295121201529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0291 % Double Excitation Contribution : 7.9709 % ||T1||/||T2|| : 3.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.630040 | | 2 3 | 2 1 | 15 | | -0.235053 | | 3 2 | 1 1 | 9 | | 0.630040 | | 3 2 | 2 1 | 10 | | -0.235053 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072132 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069760 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064565 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060134 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064565 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060134 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072132 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2329 % Double Excitation Contribution : 7.7671 % ||T1||/||T2|| : 3.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.631495 | | 2 3 | 2 1 | 15 | | -0.233489 | | 3 2 | 1 1 | 9 | | -0.631495 | | 3 2 | 2 1 | 10 | | 0.233489 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071303 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.069395 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064658 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060227 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064658 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.060227 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071303 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4785 % Double Excitation Contribution : 7.5215 % ||T1||/||T2|| : 3.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.238202 | | 2 3 | 2 1 | 15 | | 0.628684 | | 3 2 | 1 1 | 9 | | 0.238202 | | 3 2 | 2 1 | 10 | | 0.628684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.068028 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.072997 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.064678 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.068028 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.072997 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.064678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192332 Printed all double excitations greater than 0.054851 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= 0.387519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385932 10.501754 2 0.387664 10.548885 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= 0.387664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385932 10.501753 2 0.387664 10.548885 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.404604677568798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3309 % Double Excitation Contribution : 7.6691 % ||T1||/||T2|| : 3.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.631028 | | 2 3 | 2 1 | 15 | | -0.235515 | | 3 2 | 1 1 | 9 | | 0.631028 | | 3 2 | 2 1 | 10 | | -0.235515 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070653 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.068838 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062947 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059137 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062947 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059137 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070653 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192178 Printed all double excitations greater than 0.055386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5391 % Double Excitation Contribution : 7.4609 % ||T1||/||T2|| : 3.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.632450 | | 2 3 | 2 1 | 15 | | -0.234059 | | 3 2 | 1 1 | 9 | | -0.632450 | | 3 2 | 2 1 | 10 | | 0.234059 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069786 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.068459 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063008 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059212 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063008 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.059212 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.069786 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054629 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.385932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385935 10.501824 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.406334143638617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3349 % Double Excitation Contribution : 7.6651 % ||T1||/||T2|| : 3.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.631041 | | 2 3 | 2 1 | 15 | | -0.235525 | | 3 2 | 1 1 | 9 | | 0.631041 | | 3 2 | 2 1 | 10 | | -0.235525 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070636 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.068827 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062927 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059123 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062927 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059123 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070636 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192182 Printed all double excitations greater than 0.055372 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.488852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3824713162 10.4075739353 2 0.3869437527 10.5292751220 3 0.4902103894 13.3393032490 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.409797759451550 @@ 4 2 -106.405325322999062 @@ 4 3 -106.302058686311625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3026 % Double Excitation Contribution (+/-): 0.7625 % / 1.9349 % ||T1||/||T2|| : 6.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.636055 | | 2 3 | 2 1 | 15 | | -0.263528 | | 3 2 | 1 1 | 9 | | 0.636055 | | 3 2 | 2 1 | 10 | | -0.263528 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035721 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034841 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035721 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1669 % Double Excitation Contribution (+/-): 0.8038 % / 2.0293 % ||T1||/||T2|| : 5.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.646458 | | 2 3 | 2 1 | 15 | | 0.243308 | | 3 2 | 1 1 | 9 | | 0.646458 | | 3 2 | 2 1 | 10 | | -0.243308 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036957 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035792 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036957 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4170 % Double Excitation Contribution (+/-): 0.7447 % / 1.8383 % ||T1||/||T2|| : 6.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.269127 | | 2 3 | 2 1 | 15 | | 0.632348 | | 3 2 | 1 1 | 9 | | 0.269127 | | 3 2 | 2 1 | 10 | | 0.632348 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032788 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.032144 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= 0.490210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382482 10.407863 2 0.386954 10.529566 3 0.490220 13.339563 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.302049146910164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3026 % Double Excitation Contribution (+/-): 0.7625 % / 1.9349 % ||T1||/||T2|| : 6.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.636050 | | 2 3 | 2 1 | 15 | | -0.263541 | | 3 2 | 1 1 | 9 | | 0.636050 | | 3 2 | 2 1 | 10 | | -0.263541 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035721 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034841 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035721 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1669 % Double Excitation Contribution (+/-): 0.8038 % / 2.0293 % ||T1||/||T2|| : 5.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.646458 | | 2 3 | 2 1 | 15 | | 0.243308 | | 3 2 | 1 1 | 9 | | 0.646458 | | 3 2 | 2 1 | 10 | | -0.243308 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036957 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035792 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036957 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4169 % Double Excitation Contribution (+/-): 0.7447 % / 1.8383 % ||T1||/||T2|| : 6.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.269144 | | 2 3 | 2 1 | 15 | | 0.632342 | | 3 2 | 1 1 | 9 | | 0.269144 | | 3 2 | 2 1 | 10 | | 0.632342 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032788 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.032144 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= 0.386954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382557 10.409917 2 0.387076 10.532866 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= 0.387076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382558 10.409941 2 0.387077 10.532890 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.405192480992511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4240 % Double Excitation Contribution (+/-): 0.7173 % / 1.8587 % ||T1||/||T2|| : 6.1498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.636311 | | 2 3 | 2 1 | 15 | | -0.263944 | | 3 2 | 1 1 | 9 | | 0.636311 | | 3 2 | 2 1 | 10 | | -0.263944 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034961 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034361 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034961 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2935 % Double Excitation Contribution (+/-): 0.7561 % / 1.9505 % ||T1||/||T2|| : 5.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.646827 | | 2 3 | 2 1 | 15 | | 0.243547 | | 3 2 | 1 1 | 9 | | 0.646827 | | 3 2 | 2 1 | 10 | | -0.243547 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036196 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035306 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036196 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197275 Printed all double excitations greater than 0.032903 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382573 10.410349 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.409695768804625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4287 % Double Excitation Contribution (+/-): 0.7157 % / 1.8556 % ||T1||/||T2|| : 6.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.636329 | | 2 3 | 2 1 | 15 | | -0.263956 | | 3 2 | 1 1 | 9 | | 0.636329 | | 3 2 | 2 1 | 10 | | -0.263956 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034931 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034340 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034931 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032071 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.5784446342 Total MP2 energy: -106.7880802790 Total CC2 energy: -106.7923126198 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1701015 | 4.62870 | 37332.974 | 91.79 | | ^1A1 | 2 | 0.2609756 | 7.10151 | 57277.521 | 92.33 | | ^1A1 | 3 | 0.3217575 | 8.75547 | 70617.618 | 91.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1702577 | 4.63295 | 37367.245 | 97.15 | | ^3A1 | 2 | 0.2584708 | 7.03335 | 56727.776 | 97.07 | | ^3A1 | 3 | 0.3207699 | 8.72859 | 70400.862 | 96.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2475868 | 6.73718 | 54339.032 | 91.72 | | ^1B1 | 2 | 0.2826666 | 7.69175 | 62038.156 | 92.72 | | ^1B1 | 3 | 0.3604321 | 9.80786 | 79105.704 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2465744 | 6.70963 | 54116.832 | 96.93 | | ^3B1 | 2 | 0.2810519 | 7.64781 | 61683.752 | 97.56 | | ^3B1 | 3 | 0.3575006 | 9.72809 | 78462.316 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2475868 | 6.73718 | 54339.032 | 91.72 | | ^1B2 | 2 | 0.2826666 | 7.69175 | 62038.156 | 92.72 | | ^1B2 | 3 | 0.3604321 | 9.80786 | 79105.704 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2465744 | 6.70963 | 54116.832 | 96.93 | | ^3B2 | 2 | 0.2810519 | 7.64781 | 61683.752 | 97.56 | | ^3B2 | 3 | 0.3575006 | 9.72809 | 78462.316 | 97.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3571636 | 9.71892 | 78388.342 | 92.74 | | ^1A2 | 2 | 0.3586421 | 9.75915 | 78712.841 | 92.95 | | ^1A2 | 3 | 0.4717434 | 12.83679 | 103535.709 | 93.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3549344 | 9.65826 | 77899.104 | 97.42 | | ^3A2 | 2 | 0.3581986 | 9.74708 | 78615.500 | 97.29 | | ^3A2 | 3 | 0.4669016 | 12.70504 | 102473.054 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6222110714 2 ^1A1 -106.5313370293 3 ^1A1 -106.4705550729 1 ^3A1 -106.6220549245 2 ^3A1 -106.5338418510 3 ^3A1 -106.4715426888 1 ^1B1 -106.5447257705 2 ^1B1 -106.5096459780 3 ^1B1 -106.4318805093 1 ^3B1 -106.5457381879 2 ^3B1 -106.5112607622 3 ^3B1 -106.4348120000 1 ^1B2 -106.5447257705 2 ^1B2 -106.5096459780 3 ^1B2 -106.4318805093 1 ^3B2 -106.5457381879 2 ^3B2 -106.5112607622 3 ^3B2 -106.4348120000 1 ^1A2 -106.4351490520 2 ^1A2 -106.4336705254 3 ^1A2 -106.3205692130 1 ^3A2 -106.4373781810 2 ^3A2 -106.4341140440 3 ^3A2 -106.3254110291 Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7923126198 Total CCSD energy: -106.7885150366 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2098065 | 5.70912 | 46047.198 | 95.25 | | ^1A1 | 2 | 0.3027489 | 8.23822 | 66445.706 | 95.49 | | ^1A1 | 3 | 0.3689192 | 10.03880 | 80968.404 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2045281 | 5.56549 | 44888.738 | 98.38 | | ^3A1 | 2 | 0.2959498 | 8.05320 | 64953.464 | 98.41 | | ^3A1 | 3 | 0.3659279 | 9.95741 | 80311.894 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2871865 | 7.81474 | 63030.153 | 95.33 | | ^1B1 | 2 | 0.3090353 | 8.40928 | 67825.411 | 95.33 | | ^1B1 | 3 | 0.3937248 | 10.71380 | 86412.610 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2846507 | 7.74574 | 62473.608 | 98.41 | | ^3B1 | 2 | 0.3043847 | 8.28273 | 66804.713 | 98.56 | | ^3B1 | 3 | 0.3901245 | 10.61583 | 85622.421 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2871865 | 7.81474 | 63030.153 | 95.33 | | ^1B2 | 2 | 0.3090353 | 8.40928 | 67825.411 | 95.33 | | ^1B2 | 3 | 0.3937248 | 10.71380 | 86412.610 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2846507 | 7.74574 | 62473.608 | 98.41 | | ^3B2 | 2 | 0.3043847 | 8.28273 | 66804.713 | 98.56 | | ^3B2 | 3 | 0.3901245 | 10.61583 | 85622.421 | 98.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3851741 | 10.48112 | 84535.943 | 95.46 | | ^1A2 | 2 | 0.3867597 | 10.52427 | 84883.943 | 95.69 | | ^1A2 | 3 | 0.4943072 | 13.45078 | 108487.880 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3810023 | 10.36760 | 83620.346 | 98.62 | | ^3A2 | 2 | 0.3860772 | 10.50570 | 84734.158 | 98.54 | | ^3A2 | 3 | 0.4888517 | 13.30233 | 107290.550 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5787085610 2 ^1A1 -106.4857661220 3 ^1A1 -106.4195958415 1 ^3A1 -106.5839868957 2 ^3A1 -106.4925652744 3 ^3A1 -106.4225871172 1 ^1B1 -106.5013285237 2 ^1B1 -106.4794797227 3 ^1B1 -106.3947902097 1 ^3B1 -106.5038643307 2 ^3B1 -106.4841303652 3 ^3B1 -106.3983905787 1 ^1B2 -106.5013285237 2 ^1B2 -106.4794797227 3 ^1B2 -106.3947902097 1 ^3B2 -106.5038643307 2 ^3B2 -106.4841303652 3 ^3B2 -106.3983905787 1 ^1A2 -106.4033409353 2 ^1A2 -106.4017553332 3 ^1A2 -106.2942078808 1 ^3A2 -106.4075127026 2 ^3A2 -106.4024378017 3 ^3A2 -106.2996633165 Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7885150366 Total CC3 energy: -106.7922690757 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2066717 | 5.62382 | 45359.198 | 91.01 | | ^1A1 | 2 | 0.3009626 | 8.18961 | 66053.647 | 91.67 | | ^1A1 | 3 | 0.3654172 | 9.94351 | 80199.807 | 90.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2038728 | 5.54766 | 44744.918 | 96.84 | | ^3A1 | 2 | 0.2961537 | 8.05875 | 64998.231 | 96.87 | | ^3A1 | 3 | 0.3634212 | 9.88920 | 79761.744 | 96.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2856878 | 7.77396 | 62701.225 | 91.34 | | ^1B1 | 2 | 0.3093078 | 8.41669 | 67885.225 | 92.07 | | ^1B1 | 3 | 0.3922858 | 10.67464 | 86096.772 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2837508 | 7.72125 | 62276.093 | 96.89 | | ^3B1 | 2 | 0.3061252 | 8.33009 | 67186.720 | 97.38 | | ^3B1 | 3 | 0.3890767 | 10.58732 | 85392.460 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2856878 | 7.77396 | 62701.225 | 91.34 | | ^1B2 | 2 | 0.3093078 | 8.41669 | 67885.225 | 92.07 | | ^1B2 | 3 | 0.3922858 | 10.67464 | 86096.772 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2837508 | 7.72125 | 62276.093 | 96.89 | | ^3B2 | 2 | 0.3061252 | 8.33009 | 67186.720 | 97.38 | | ^3B2 | 3 | 0.3890767 | 10.58732 | 85392.460 | 96.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3859349 | 10.50182 | 84702.926 | 92.33 | | ^1A2 | 2 | 0.3876644 | 10.54888 | 85082.500 | 92.54 | | ^1A2 | 3 | 0.4949740 | 13.46893 | 108634.225 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3825733 | 10.41035 | 83965.135 | 97.43 | | ^3A2 | 2 | 0.3870766 | 10.53289 | 84953.492 | 97.29 | | ^3A2 | 3 | 0.4902199 | 13.33956 | 107590.837 | 97.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5855973617 2 ^1A1 -106.4913065114 3 ^1A1 -106.4268518622 1 ^3A1 -106.5883962281 2 ^3A1 -106.4961153430 3 ^3A1 -106.4288478261 1 ^1B1 -106.5065812722 2 ^1B1 -106.4829612287 3 ^1B1 -106.3999833152 1 ^3B1 -106.5085183137 2 ^3B1 -106.4861438535 3 ^3B1 -106.4031923944 1 ^1B2 -106.5065812722 2 ^1B2 -106.4829612287 3 ^1B2 -106.3999833152 1 ^3B2 -106.5085183137 2 ^3B2 -106.4861438535 3 ^3B2 -106.4031923944 1 ^1A2 -106.4063341436 2 ^1A2 -106.4046046776 3 ^1A2 -106.2972951212 1 ^3A2 -106.4096957688 2 ^3A2 -106.4051924810 3 ^3A2 -106.3020491469 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1118.086 154.600 Date and time (Linux) : Wed Oct 9 16:42:07 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 38 seconds Total wall time used in DALTON: 2 minutes 35 seconds Date and time (Linux) : Wed Oct 9 16:42:07 2019 Host name : nazare072.cluster