************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:14:18 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 8 : 0.00000000 0.00000000 0.85729855 Isotope 1 6 : 0.00000000 0.00000000 -1.14270145 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.679736 0.000000 1.000000 0.000000 IC 7.679736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65806.82 MHz ( 2.195079 cm-1) @ Nuclear repulsion energy : 24.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00217968 0.00554020 0.01848011 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.61 seconds Total CPU time used in HERMIT: 0.65 seconds Total wall time used in HERMIT: 0.16 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 -20.687481 -11.353976 -1.608898 -0.793453 -0.442615 -0.118477 Huckel EWMO eigenvalues for symmetry : 2 -0.731716 -0.291384 Huckel EWMO eigenvalues for symmetry : 3 -0.731716 -0.291384 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:14:18 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.20 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.434374210 2.63D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004250 @ MULPOP C 0.33; O -0.33; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.759604777 5.94D-01 -3.25D-01 5 1 1 0 Virial theorem: -V/T = 1.992181 @ MULPOP C 0.02; O -0.02; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.774599528 1.25D-01 -1.50D-02 5 1 1 0 Virial theorem: -V/T = 1.997954 @ MULPOP C -0.02; O 0.02; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.775906779 4.98D-02 -1.31D-03 5 1 1 0 Virial theorem: -V/T = 1.997127 @ MULPOP C -0.02; O 0.02; ----------------------------------------------------------------------------- @ 5 -112.776023577 1.79D-02 -1.17D-04 5 1 1 0 Virial theorem: -V/T = 1.997681 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 6 -112.776041164 2.73D-03 -1.76D-05 5 1 1 0 Virial theorem: -V/T = 1.997543 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 7 -112.776041617 2.80D-04 -4.53D-07 5 1 1 0 Virial theorem: -V/T = 1.997558 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 8 -112.776041624 6.40D-05 -6.71D-09 5 1 1 0 Virial theorem: -V/T = 1.997559 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 9 -112.776041624 8.35D-06 -3.57D-10 5 1 1 0 Virial theorem: -V/T = 1.997559 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 10 -112.776041624 1.12D-06 -8.53D-12 5 1 1 0 Virial theorem: -V/T = 1.997559 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 11 -112.776041624 2.79D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.776041624135 2.79D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.66195438 -11.32832852 -1.57126122 -0.81029275 -0.54478465 0.26298071 0.32996521 0.64763226 0.81960070 0.88747003 1.06029602 1.24376305 1.60346563 1.78916920 2.30189880 2.74424688 2.90192807 3.17491022 3.26421213 3.44089294 4.08064505 5.01945097 5.57381764 6.03522757 6.75299198 2 B1 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307 1.87623857 2.22832695 2.92080544 3.28680191 3.36725810 3.85870144 4.31981353 5.52360788 6.97038797 7.03398220 7.67847708 3 B2 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307 1.87623857 2.22832695 2.92080544 3.28680191 3.36725810 3.85870144 4.31981353 5.52360788 6.97038797 7.03398220 7.67847708 4 A2 0.81960070 1.78916920 3.17491022 3.26421213 6.03522757 6.75299198 E(LUMO) : 0.16262017 au (symmetry 2) - E(HOMO) : -0.54478465 au (symmetry 1) ------------------------------------------ gap : 0.70740481 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.387 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.776041624135 @ Nuclear repulsion: 24.000000000000 @ Electronic energy: -136.776041624135 @ Final gradient norm: 0.000000279234 Date and time (Linux) : Wed Oct 9 15:14:18 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0008 0.9981 -0.0355 -0.0123 0.0115 -0.1108 -0.0025 2 C :s 0.0030 -0.0029 0.4074 0.4851 0.6569 -0.2516 0.3461 3 C :s 0.0002 0.0054 -0.0033 0.0096 -0.0110 0.3624 0.8027 4 C :s 0.0006 -0.0034 -0.1179 -0.1621 0.2323 -3.6301 -2.5271 5 C :pz 0.0012 0.0107 0.3914 0.2455 -0.7185 -0.1025 -0.2285 6 C :pz 0.0012 -0.0049 -0.0783 -0.0358 0.0833 -0.4248 -0.3131 7 C :pz 0.0005 -0.0032 -0.1217 -0.1082 0.1357 -1.7265 1.4402 8 C :dxx -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078 9 C :dyy -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078 10 C :dzz 0.0001 0.0018 0.0196 0.0125 -0.0128 0.0386 0.0666 11 C :dxx 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074 12 C :dyy 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074 13 C :dzz 0.0003 0.0022 0.0143 0.0130 -0.0130 0.1204 0.7019 14 C :fxxz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231 15 C :fyyz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231 16 C :fzzz -0.0001 0.0005 0.0050 0.0019 -0.0030 -0.0111 0.0243 17 O :s 0.9951 -0.0018 -0.0226 -0.0107 0.0043 0.0166 0.0160 18 O :s -0.0157 -0.0024 0.7737 -0.4930 -0.0810 0.3278 -0.0421 19 O :s 0.0066 0.0002 -0.0072 -0.0090 0.0026 -0.1999 0.0721 20 O :s -0.0039 -0.0006 -0.1289 -0.1222 -0.0183 3.3744 -1.4458 21 O :pz -0.0049 -0.0035 -0.2933 -0.7982 0.3370 0.0652 0.1135 22 O :pz 0.0047 0.0058 0.0776 0.0803 -0.0468 -0.1347 -0.1196 23 O :pz 0.0028 0.0018 0.0896 0.0897 -0.0156 -0.6460 0.3562 24 O :dxx 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065 25 O :dyy 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065 26 O :dzz 0.0015 0.0003 0.0080 0.0064 -0.0037 -0.0186 0.0026 27 O :dxx 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498 28 O :dyy 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498 29 O :dzz 0.0021 -0.0012 0.0031 0.0013 -0.0004 -0.1026 0.0985 Orbital 8 9 10 11 12 13 14 1 C :s 0.2704 0.0000 -0.0955 -0.2334 0.4456 -0.0686 0.0000 2 C :s 1.0883 0.0000 -0.1830 -0.9089 2.6322 -0.6560 0.0000 3 C :s 0.6085 -0.0000 0.3637 -0.5407 -1.8296 0.1439 -0.0000 4 C :s -1.2228 0.0000 -1.8306 -2.4269 2.2285 0.0135 -0.0000 5 C :pz -0.0174 0.0000 0.2874 -0.0948 -0.2358 -1.7223 -0.0000 6 C :pz 1.2250 -0.0000 0.5427 -0.9641 -1.0264 0.9940 0.0000 7 C :pz -0.2343 0.0000 -1.3591 -1.9477 -0.4412 -0.0377 0.0000 8 C :dxx 0.0480 0.0151 0.0553 -0.0435 -0.2243 -0.0321 0.0170 9 C :dyy 0.0480 -0.0151 0.0553 -0.0435 -0.2243 -0.0321 -0.0170 10 C :dzz 0.0776 -0.0000 0.0188 -0.1129 -0.2657 0.1538 -0.0000 11 C :dxx 0.3699 -0.4920 0.5762 -0.3677 -1.3893 0.3882 -0.2286 12 C :dyy 0.3699 0.4920 0.5762 -0.3677 -1.3893 0.3882 0.2286 13 C :dzz 0.5524 -0.0000 -0.4716 -0.4511 -1.8595 -0.8586 0.0000 14 C :fxxz -0.0505 -0.0116 -0.0353 0.0578 0.0199 -0.1186 0.0520 15 C :fyyz -0.0505 0.0116 -0.0353 0.0578 0.0199 -0.1186 -0.0520 16 C :fzzz -0.0631 0.0000 -0.1012 0.0020 -0.0100 -0.1157 0.0000 17 O :s 0.0314 -0.0000 0.0647 -0.1709 0.0672 0.1905 0.0000 18 O :s -0.0890 0.0000 -0.0868 -0.9264 0.1916 0.9464 -0.0000 19 O :s -0.2652 0.0000 -0.0083 -1.2380 0.0642 0.5241 -0.0000 20 O :s -0.4690 0.0000 1.7474 10.7217 2.3171 -1.0967 -0.0000 21 O :pz -0.2044 0.0000 0.4814 -0.1802 0.2093 -0.5024 0.0000 22 O :pz -0.6552 -0.0000 -0.4078 0.1325 -0.4007 -0.9937 -0.0000 23 O :pz 2.3143 -0.0000 0.1702 -2.2878 -1.2338 1.0738 -0.0000 24 O :dxx -0.0371 -0.0058 -0.0100 -0.1027 -0.0030 0.0435 -0.0053 25 O :dyy -0.0371 0.0058 -0.0100 -0.1027 -0.0030 0.0435 0.0053 26 O :dzz -0.0107 0.0000 0.0063 -0.1103 0.0134 0.0277 -0.0000 27 O :dxx -0.1884 -0.0390 -0.0299 -0.9496 0.0282 0.5052 0.5077 28 O :dyy -0.1884 0.0390 -0.0299 -0.9496 0.0282 0.5052 -0.5077 29 O :dzz -0.2658 0.0000 0.0385 -0.9934 0.1733 0.1196 0.0000 30 O :fxxz 0.0406 -0.0014 0.0044 -0.0121 0.0252 0.0283 -0.0012 31 O :fyyz 0.0406 0.0014 0.0044 -0.0121 0.0252 0.0283 0.0012 32 O :fzzz 0.0588 -0.0000 0.0188 -0.0276 0.0070 0.0726 -0.0000 Orbital 15 1 C :s 0.4845 2 C :s 2.0501 3 C :s 1.6690 4 C :s -0.4343 5 C :pz -1.5802 6 C :pz 6.1345 7 C :pz 1.1398 8 C :dxx 0.1970 9 C :dyy 0.1970 10 C :dzz 0.2706 11 C :dxx 0.5538 12 C :dyy 0.5538 13 C :dzz 1.6140 14 C :fxxz -0.1883 15 C :fyyz -0.1883 16 C :fzzz -0.1968 17 O :s 0.0267 18 O :s 0.2784 19 O :s -0.2479 20 O :s -6.0568 21 O :pz 1.0530 22 O :pz -0.3416 23 O :pz 2.6853 24 O :dxx -0.0219 25 O :dyy -0.0219 26 O :dzz -0.0249 27 O :dxx 0.0242 28 O :dyy 0.0242 29 O :dzz -0.9479 30 O :fxxz 0.0511 31 O :fyyz 0.0511 32 O :fzzz 0.1428 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760 2 C :px 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689 3 C :px 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327 4 C :dxz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143 5 C :dxz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671 6 C :fxxx 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 7 C :fxyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 8 C :fxzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175 9 O :px -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118 10 O :px 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323 11 O :px 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576 12 O :dxz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026 13 O :dxz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356 14 O :fxxx -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 15 O :fxyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 16 O :fxzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576 Orbital 8 9 10 11 1 C :px -0.0000 0.0430 0.0945 -1.0379 2 C :px 0.0000 -0.5210 -0.7642 6.5196 3 C :px 0.0000 0.1348 -0.3649 -0.4712 4 C :dxz -0.0000 -0.8799 0.0793 -0.1643 5 C :dxz 0.0000 0.8593 -0.5496 0.0258 6 C :fxxx -0.2028 0.0513 0.2088 -0.9390 7 C :fxyy 0.6083 0.0513 0.2088 -0.9390 8 C :fxzz -0.0000 0.4296 -0.5329 -0.9833 9 O :px -0.0000 1.9527 2.8273 0.6251 10 O :px 0.0000 -3.2966 -3.8885 -0.7886 11 O :px -0.0000 -0.5436 0.1622 -0.0870 12 O :dxz 0.0000 0.0418 0.0178 0.0337 13 O :dxz 0.0000 0.0064 -0.4307 -0.2261 14 O :fxxx -0.0102 0.2241 0.2851 0.0551 15 O :fxyy 0.0305 0.2241 0.2851 0.0551 16 O :fxzz 0.0000 0.1288 0.4168 0.0510 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760 2 C :py 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689 3 C :py 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327 4 C :dyz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143 5 C :dyz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671 6 C :fxxy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 7 C :fyyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 8 C :fyzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175 9 O :py -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118 10 O :py 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323 11 O :py 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576 12 O :dyz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026 13 O :dyz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356 14 O :fxxy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 15 O :fyyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 16 O :fyzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576 Orbital 8 9 10 11 1 C :py -0.0000 0.0430 0.0945 -1.0379 2 C :py 0.0000 -0.5210 -0.7642 6.5196 3 C :py -0.0000 0.1348 -0.3649 -0.4712 4 C :dyz -0.0000 -0.8799 0.0793 -0.1643 5 C :dyz -0.0000 0.8593 -0.5496 0.0258 6 C :fxxy 0.6083 0.0513 0.2088 -0.9390 7 C :fyyy -0.2028 0.0513 0.2088 -0.9390 8 C :fyzz 0.0000 0.4296 -0.5329 -0.9833 9 O :py 0.0000 1.9527 2.8273 0.6251 10 O :py -0.0000 -3.2966 -3.8885 -0.7886 11 O :py 0.0000 -0.5436 0.1622 -0.0870 12 O :dyz -0.0000 0.0418 0.0178 0.0337 13 O :dyz 0.0000 0.0064 -0.4307 -0.2261 14 O :fxxy 0.0305 0.2241 0.2851 0.0551 15 O :fyyy -0.0102 0.2241 0.2851 0.0551 16 O :fyzz 0.0000 0.1288 0.4168 0.0510 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0301 0.0339 0.7302 0.9078 0.2386 -0.0395 2 C :dxy -0.9841 -0.4571 -0.2339 -0.5854 0.0639 -0.1762 3 C :fxyz -0.0232 0.1040 0.8047 -0.7128 0.4723 -0.2111 4 O :dxy -0.0117 -0.0106 0.0252 0.0026 -0.2873 -1.1422 5 O :dxy -0.0780 1.0154 -0.4576 0.3696 -0.1075 0.7304 6 O :fxyz -0.0028 -0.0024 -0.0894 -0.0312 1.0513 -0.3221 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:14:18 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6620 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3283 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.1217245323458371 Iter. 1: Coupled cluster CC2 energy : -113.1214040710587199 Iter. 2: Coupled cluster CC2 energy : -113.1263323771384961 Iter. 3: Coupled cluster CC2 energy : -113.1276529883576103 Iter. 4: Coupled cluster CC2 energy : -113.1275024954494910 Iter. 5: Coupled cluster CC2 energy : -113.1274870500859890 Iter. 6: Coupled cluster CC2 energy : -113.1274923410386890 Iter. 7: Coupled cluster CC2 energy : -113.1274923660716780 Iter. 8: Coupled cluster CC2 energy : -113.1274922303448704 Iter. 9: Coupled cluster CC2 energy : -113.1274922288762355 CC2 energy converged to within 0.10D-07 is -113.127492228876 Final 2-norm of the CC vector function: 8.49162128D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7760416241 Total MP2 energy: -113.1217245323 Total CC2 energy: -113.1274922289 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4488241749 12.2131270647 2 0.5074258211 13.8077589756 3 0.5691272539 15.4867403704 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.678668054020918 @@ 1 2 -112.620066407791953 @@ 1 3 -112.558364974971354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9271 % Double Excitation Contribution : 3.0729 % ||T1||/||T2|| : 5.6163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.667134 | | 3 3 | 1 1 | 97 | | 0.667134 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.057075 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.057075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9039 % Double Excitation Contribution : 4.0961 % ||T1||/||T2|| : 4.8388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.920531 | | 2 2 | 1 1 | 82 | | -0.219129 | | 3 3 | 1 1 | 97 | | -0.219129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.054962 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.059448 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.055500 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057950 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.055500 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3784 % Double Excitation Contribution : 3.6216 % ||T1||/||T2|| : 5.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.753905 | | 2 2 | 1 1 | 82 | | -0.388579 | | 3 3 | 1 1 | 97 | | -0.388579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.060158 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.040158 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.040158 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040175 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.065929 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.040175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038061 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3757166041 10.2237688682 2 0.4084181829 11.1136240944 3 0.4808557277 13.0847499561 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.751775624778631 @@ 1 2 -112.719074045931507 @@ 1 3 -112.646636501173106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1960 % Double Excitation Contribution (+/-): 0.3691 % / 0.4349 % ||T1||/||T2|| : 11.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.659829 | | 2 2 | 2 1 | 83 | | -0.206300 | | 3 3 | 1 1 | 97 | | 0.659829 | | 3 3 | 2 1 | 98 | | -0.206300 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.037220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0928 % Double Excitation Contribution (+/-): 0.2049 % / 0.7023 % ||T1||/||T2|| : 10.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.666471 | | 3 3 | 1 1 | 97 | | -0.666471 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.044144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9225 % Double Excitation Contribution (+/-): 0.3150 % / 0.7625 % ||T1||/||T2|| : 9.5818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.953355 | | 1 1 | 2 3 | 56 | | 0.221916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025211 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.023761 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.024328 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026907 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.024328 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3496568371 9.5146465360 2 0.5455123944 14.8441473544 3 0.6150629032 16.7367129709 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.777835391774630 @@ 2 2 -112.581979834511586 @@ 2 3 -112.512429325725989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3373 % Double Excitation Contribution : 3.6627 % ||T1||/||T2|| : 5.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935065 | | 2 1 | 2 3 | 32 | | -0.199878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.056076 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039076 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.050298 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.045421 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.056647 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.042829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6237 % Double Excitation Contribution : 6.3763 % ||T1||/||T2|| : 3.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.912366 | | 2 1 | 2 2 | 17 | | -0.204014 | | 2 1 | 1 3 | 31 | | 0.198764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.101617 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086428 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.076518 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193519 Printed all double excitations greater than 0.050503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7046 % Double Excitation Contribution : 3.2954 % ||T1||/||T2|| : 5.4171 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 | 46 | | -0.227835 | | 2 1 | 2 3 | 32 | | 0.928869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039126 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.075777 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.043894 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.040096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2604855110 7.0881713200 2 0.4900799606 13.3357541028 3 0.5916317241 16.0991181559 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.867006717909462 @@ 2 2 -112.637412268228204 @@ 2 3 -112.535860504754353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.1729 % / 0.4887 % ||T1||/||T2|| : 12.2528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.943322 | | 2 1 | 2 3 | 32 | | -0.295961 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.022121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2598 % Double Excitation Contribution (+/-): 0.5101 % / 1.2301 % ||T1||/||T2|| : 7.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.939868 | | 2 1 | 2 2 | 17 | | -0.276901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.040116 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.037839 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0649 % Double Excitation Contribution (+/-): 0.2623 % / 0.6728 % ||T1||/||T2|| : 10.2928 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 | 46 | | -0.342382 | | 2 1 | 1 3 | 31 | | 0.270412 | | 2 1 | 2 3 | 32 | | 0.883205 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | -0.020494 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022785 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019340 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3496568371 9.5146465360 2 0.5455123944 14.8441473544 3 0.6150629032 16.7367129709 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.777835391774630 @@ 3 2 -112.581979834511600 @@ 3 3 -112.512429325726004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3373 % Double Excitation Contribution : 3.6627 % ||T1||/||T2|| : 5.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935065 | | 3 1 | 2 3 | 32 | | -0.199878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.045421 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039076 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.050298 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.056076 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.042829 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.056647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6237 % Double Excitation Contribution : 6.3763 % ||T1||/||T2|| : 3.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.912366 | | 3 1 | 2 2 | 17 | | -0.204014 | | 3 1 | 1 3 | 31 | | 0.198764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086428 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.101617 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059067 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.076518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193519 Printed all double excitations greater than 0.050503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7046 % Double Excitation Contribution : 3.2954 % ||T1||/||T2|| : 5.4171 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 | 52 | | -0.227835 | | 3 1 | 2 3 | 32 | | 0.928869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039126 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.075777 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.043894 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.040096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2604855110 7.0881713200 2 0.4900799606 13.3357541028 3 0.5916317241 16.0991181559 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.867006717909447 @@ 3 2 -112.637412268228218 @@ 3 3 -112.535860504754368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.1729 % / 0.4887 % ||T1||/||T2|| : 12.2528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.943322 | | 3 1 | 2 3 | 32 | | -0.295961 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.022121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2598 % Double Excitation Contribution (+/-): 0.5101 % / 1.2301 % ||T1||/||T2|| : 7.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.939868 | | 3 1 | 2 2 | 17 | | -0.276901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045672 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.040116 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.037839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0649 % Double Excitation Contribution (+/-): 0.2623 % / 0.6728 % ||T1||/||T2|| : 10.2928 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 | 52 | | -0.342382 | | 3 1 | 1 3 | 31 | | 0.270412 | | 3 1 | 2 3 | 32 | | 0.883205 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | -0.020494 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022785 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019340 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4372713409 11.8987584614 2 0.4488241571 12.2131265813 3 0.7486544352 20.3719234763 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.690220887969545 @@ 4 2 -112.678668071785836 @@ 4 3 -112.378837793690877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6822 % Double Excitation Contribution : 3.3178 % ||T1||/||T2|| : 5.3982 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 | 34 | | 0.663491 | | 3 2 | 1 1 | 19 | | -0.663475 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.050656 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.050657 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.050657 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.050656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1166 % Double Excitation Contribution : 3.8834 % ||T1||/||T2|| : 4.9750 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 | 34 | | 0.664339 | | 3 2 | 1 1 | 19 | | 0.664340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.059626 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.054041 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.059626 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.054041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9164 % Double Excitation Contribution : 5.0836 % ||T1||/||T2|| : 4.3210 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 | 35 | | 0.662821 | | 3 2 | 2 1 | 20 | | 0.662871 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.066924 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.070404 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.070398 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.066929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.194850 Printed all double excitations greater than 0.045094 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4084186098 11.1136357107 2 0.4362341449 11.8705349234 3 0.7434950826 20.2315303506 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.719073619040699 @@ 4 2 -112.691258083940099 @@ 4 3 -112.383997146286774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0928 % Double Excitation Contribution (+/-): 0.2049 % / 0.7023 % ||T1||/||T2|| : 10.4515 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 | 34 | | 0.666471 | | 3 2 | 1 1 | 19 | | 0.666471 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.023458 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.020684 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.023458 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.020684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8648 % Double Excitation Contribution (+/-): 0.2365 % / 0.8987 % ||T1||/||T2|| : 9.3322 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 | 34 | | -0.671117 | | 3 2 | 1 1 | 19 | | 0.671128 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.028402 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022776 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.028402 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4687 % Double Excitation Contribution (+/-): 0.3779 % / 1.1533 % ||T1||/||T2|| : 8.0191 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 | 35 | | 0.672026 | | 3 2 | 2 1 | 20 | | 0.671753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.031844 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.033623 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.033641 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.031826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024749 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1274922288762355 Iter. 1: Coupled cluster CCSD energy : -113.1185966679366999 Iter. 2: Coupled cluster CCSD energy : -113.1259754291500457 Iter. 3: Coupled cluster CCSD energy : -113.1272904289710510 Iter. 4: Coupled cluster CCSD energy : -113.1273043886456833 Iter. 5: Coupled cluster CCSD energy : -113.1273348383081299 Iter. 6: Coupled cluster CCSD energy : -113.1273242336689151 Iter. 7: Coupled cluster CCSD energy : -113.1273221596249101 Iter. 8: Coupled cluster CCSD energy : -113.1273216896003930 Iter. 9: Coupled cluster CCSD energy : -113.1273214284510686 Iter. 10: Coupled cluster CCSD energy : -113.1273213960367343 Iter. 11: Coupled cluster CCSD energy : -113.1273213647751277 Iter. 12: Coupled cluster CCSD energy : -113.1273213648817517 CCSD energy converged to within 0.10D-07 is -113.127321364882 Final 2-norm of the CC vector function: 7.38349117D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1274922289 Total CCSD energy: -113.1273213649 +--------------------------------------------+ ! 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: 13665 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 0.4332280035 11.7887336534 2 0.5068658634 13.7925217516 3 0.5673061414 15.4371853778 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.694093361394835 @@ 1 2 -112.620455501494106 @@ 1 3 -112.560015223498638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7169 % Double Excitation Contribution : 5.2831 % ||T1||/||T2|| : 4.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.656588 | | 3 3 | 1 1 | 97 | | 0.656588 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.073868 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.049146 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.073868 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.049146 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.048608 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.048608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8788 % Double Excitation Contribution : 6.1212 % ||T1||/||T2|| : 3.9162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.914491 | | 2 2 | 1 1 | 82 | | -0.209167 | | 3 3 | 1 1 | 97 | | -0.209167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.060473 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.070659 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.051442 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.069318 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.072973 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.069318 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.072973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.193782 Printed all double excitations greater than 0.049482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2508 % Double Excitation Contribution : 5.7492 % ||T1||/||T2|| : 4.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.804745 | | 2 2 | 1 1 | 82 | | -0.326811 | | 3 3 | 1 1 | 97 | | -0.326811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.084025 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.069791 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.069791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047955 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.3641492425 9.9090049485 2 0.3984178031 10.8414999151 3 0.4808973279 13.0858819564 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.763172122343491 @@ 1 2 -112.728903561825490 @@ 1 3 -112.646424036933098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.3853 % / 0.5653 % ||T1||/||T2|| : 10.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.658172 | | 2 2 | 2 1 | 83 | | -0.208109 | | 3 3 | 1 1 | 97 | | 0.658172 | | 3 3 | 2 1 | 98 | | -0.208109 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.038211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8842 % Double Excitation Contribution (+/-): 0.1644 % / 0.9514 % ||T1||/||T2|| : 9.4139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.664206 | | 2 2 | 2 1 | 83 | | -0.201512 | | 3 3 | 1 1 | 97 | | -0.664206 | | 3 3 | 2 1 | 98 | | 0.201512 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.050489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5108 % Double Excitation Contribution (+/-): 0.2645 % / 1.2246 % ||T1||/||T2|| : 8.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955623 | | 1 1 | 2 3 | 56 | | 0.205535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029581 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028365 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.033261 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.034979 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.033261 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.034979 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.025901 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.025901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024406 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.3468702848 9.4388205902 2 0.5441284780 14.8064890740 3 0.6131120457 16.6836274383 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.780451080098914 @@ 2 2 -112.583192886897109 @@ 2 3 -112.514209319217599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5816 % Double Excitation Contribution : 5.4184 % ||T1||/||T2|| : 4.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929299 | | 2 1 | 2 3 | 32 | | -0.199855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061463 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.048828 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064321 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.090237 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.053455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1786 % Double Excitation Contribution : 9.8214 % ||T1||/||T2|| : 3.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.893951 | | 2 1 | 2 2 | 17 | | -0.210847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098226 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.072192 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.151491 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.081617 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.072763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.189925 Printed all double excitations greater than 0.062678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7764 % Double Excitation Contribution : 5.2236 % ||T1||/||T2|| : 4.2596 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 | 46 | | -0.237699 | | 2 1 | 2 3 | 32 | | 0.914702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118769 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047330 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.057639 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.057703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.194706 Printed all double excitations greater than 0.045710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2592282698 7.0539600481 2 0.4915829592 13.3766527750 3 0.5888361864 16.0230477035 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.868093095064680 @@ 2 2 -112.635738405639628 @@ 2 3 -112.538485178531346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.1539 % / 0.7732 % ||T1||/||T2|| : 10.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.940857 | | 2 1 | 2 3 | 32 | | -0.299067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021187 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020583 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020023 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031730 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.023374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1716 % Double Excitation Contribution (+/-): 0.3486 % / 1.4798 % ||T1||/||T2|| : 7.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.935850 | | 2 1 | 2 2 | 17 | | -0.282796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.038272 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.029349 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043069 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.033934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5415 % Double Excitation Contribution (+/-): 0.2285 % / 1.2300 % ||T1||/||T2|| : 8.2198 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 | 46 | | -0.307357 | | 2 1 | 1 3 | 31 | | 0.273566 | | 2 1 | 2 3 | 32 | | 0.894786 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.047399 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.030617 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024720 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024975 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.025522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024153 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.3468702848 9.4388205902 2 0.5441284780 14.8064890740 3 0.6131120457 16.6836274383 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.780451080098914 @@ 3 2 -112.583192886897109 @@ 3 3 -112.514209319217628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5816 % Double Excitation Contribution : 5.4184 % ||T1||/||T2|| : 4.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929299 | | 3 1 | 2 3 | 32 | | -0.199855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.048828 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064321 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061463 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.053455 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.090237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1786 % Double Excitation Contribution : 9.8214 % ||T1||/||T2|| : 3.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.893951 | | 3 1 | 2 2 | 17 | | -0.210847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.072192 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098226 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.081617 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.151491 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.072763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.189925 Printed all double excitations greater than 0.062678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7764 % Double Excitation Contribution : 5.2236 % ||T1||/||T2|| : 4.2596 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 | 52 | | -0.237699 | | 3 1 | 2 3 | 32 | | 0.914702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118769 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047330 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.057639 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.057703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.194706 Printed all double excitations greater than 0.045710 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2592282698 7.0539600481 2 0.4915829592 13.3766527750 3 0.5888361864 16.0230477035 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.868093095064680 @@ 3 2 -112.635738405639614 @@ 3 3 -112.538485178531360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.1539 % / 0.7732 % ||T1||/||T2|| : 10.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.940857 | | 3 1 | 2 3 | 32 | | -0.299067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021187 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020583 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020023 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031730 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.023374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1716 % Double Excitation Contribution (+/-): 0.3486 % / 1.4798 % ||T1||/||T2|| : 7.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.935850 | | 3 1 | 2 2 | 17 | | -0.282796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043069 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.038272 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.033934 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.029349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5415 % Double Excitation Contribution (+/-): 0.2285 % / 1.2300 % ||T1||/||T2|| : 8.2198 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 | 52 | | -0.307357 | | 3 1 | 1 3 | 31 | | 0.273566 | | 3 1 | 2 3 | 32 | | 0.894786 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024975 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.047399 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.030617 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024720 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.025522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024153 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.4278101718 11.6413069541 2 0.4332271687 11.7887109387 3 0.7412922730 20.1715888512 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.699511193069696 @@ 4 2 -112.694094196143269 @@ 4 3 -112.386029091929061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4329 % Double Excitation Contribution : 4.5671 % ||T1||/||T2|| : 4.5712 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 | 34 | | 0.657145 | | 3 2 | 1 1 | 19 | | -0.657145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.061303 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.061303 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.061303 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.061303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1167 % Double Excitation Contribution : 6.8833 % ||T1||/||T2|| : 3.6780 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 | 34 | | 0.651024 | | 3 2 | 1 1 | 19 | | 0.651024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.096409 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.077994 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.068503 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077994 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.192994 Printed all double excitations greater than 0.052472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7094 % Double Excitation Contribution : 7.2906 % ||T1||/||T2|| : 3.5660 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 | 35 | | 0.650684 | | 3 2 | 2 1 | 20 | | 0.650694 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.064332 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.074805 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.074804 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.064333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054002 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.3984191447 10.8415364220 2 0.4211878213 11.4611036290 3 0.7359209553 20.0254278624 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.728902220221414 @@ 4 2 -112.706133543615465 @@ 4 3 -112.391400409596869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8842 % Double Excitation Contribution (+/-): 0.1644 % / 0.9514 % ||T1||/||T2|| : 9.4141 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 | 34 | | 0.664198 | | 2 3 | 2 1 | 35 | | -0.201533 | | 3 2 | 1 1 | 19 | | 0.664199 | | 3 2 | 2 1 | 20 | | -0.201532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.028830 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.021667 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.028830 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.021667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1950 % Double Excitation Contribution (+/-): 0.1845 % / 1.6205 % ||T1||/||T2|| : 7.3758 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 | 34 | | -0.666658 | | 3 2 | 1 1 | 19 | | 0.666658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.049764 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.037199 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.037199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9050 % Double Excitation Contribution (+/-): 0.2588 % / 1.8363 % ||T1||/||T2|| : 6.8361 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 | 34 | | 0.198048 | | 2 3 | 2 1 | 35 | | 0.667990 | | 3 2 | 1 1 | 19 | | 0.198001 | | 3 2 | 2 1 | 20 | | 0.667814 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.030830 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.030835 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.032999 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.036062 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.030473 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.036072 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.030465 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028949 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1273213648817517 Iter. 1: Coupled cluster CC3 energy : -113.1437310726089720 Iter. 2: Coupled cluster CC3 energy : -113.1429062106640373 Iter. 3: Coupled cluster CC3 energy : -113.1433773564316994 Iter. 4: Coupled cluster CC3 energy : -113.1435049482176254 Iter. 5: Coupled cluster CC3 energy : -113.1434934044091989 Iter. 6: Coupled cluster CC3 energy : -113.1434962166381979 Iter. 7: Coupled cluster CC3 energy : -113.1434968415158551 Iter. 8: Coupled cluster CC3 energy : -113.1434968469426252 CC3 energy converged to within 0.10D-07 is -113.143496846943 Final 2-norm of the CC vector function: 2.93027195D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1273213649 Total CC3 energy: -113.1434968469 +--------------------------------------------+ ! 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: 13665 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= 0.567306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4316038711 11.7445387618 2 0.4995580844 13.5936669711 3 0.5616880317 15.2843088360 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.711892975888517 @@ 1 2 -112.643938762494415 @@ 1 3 -112.581808815269383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5382 % Double Excitation Contribution : 6.4618 % ||T1||/||T2|| : 3.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.653076 | | 3 3 | 1 1 | 97 | | 0.653076 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.083390 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054834 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083390 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054834 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.060497 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.060497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.193430 Printed all double excitations greater than 0.050840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3563 % Double Excitation Contribution : 7.6437 % ||T1||/||T2|| : 3.4760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.914957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.070246 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076636 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.079660 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.083840 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.079660 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.083840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6384 % Double Excitation Contribution : 7.3616 % ||T1||/||T2|| : 3.5474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.817494 | | 2 2 | 1 1 | 82 | | -0.305128 | | 3 3 | 1 1 | 97 | | -0.305128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.090659 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.054648 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.054648 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.082769 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.192498 Printed all double excitations greater than 0.054265 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= 0.561688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431611 11.744727 2 0.499577 13.594192 3 0.561700 15.284643 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.581796521299367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5382 % Double Excitation Contribution : 6.4618 % ||T1||/||T2|| : 3.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.653076 | | 3 3 | 1 1 | 97 | | 0.653076 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.083390 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054834 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083390 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054834 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.060497 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.060497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.193430 Printed all double excitations greater than 0.050840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3565 % Double Excitation Contribution : 7.6435 % ||T1||/||T2|| : 3.4761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.914948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.070246 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076636 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.079659 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.083840 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.079659 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.083840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6409 % Double Excitation Contribution : 7.3591 % ||T1||/||T2|| : 3.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.817484 | | 2 2 | 1 1 | 82 | | -0.305148 | | 3 3 | 1 1 | 97 | | -0.305148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.090646 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.054632 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.054632 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.082756 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.192500 Printed all double excitations greater than 0.054255 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= 0.499577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431759 11.748771 2 0.499847 13.601516 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= 0.499847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431759 11.748762 2 0.499846 13.601493 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.643651170656199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5735 % Double Excitation Contribution : 6.4265 % ||T1||/||T2|| : 3.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.653193 | | 3 3 | 1 1 | 97 | | 0.653193 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.083075 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054645 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083075 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054645 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.060150 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.060150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.193467 Printed all double excitations greater than 0.050701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3989 % Double Excitation Contribution : 7.6011 % ||T1||/||T2|| : 3.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.914897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.069948 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076455 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.079387 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.083562 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.079387 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.083562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055140 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431911 11.752899 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431911 11.752894 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 -112.711585916657313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6082 % Double Excitation Contribution : 6.3918 % ||T1||/||T2|| : 3.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.653309 | | 3 3 | 1 1 | 97 | | 0.653309 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.082780 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054476 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.082780 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054476 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.059775 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.193503 Printed all double excitations greater than 0.050564 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.480897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3667296755 9.9792221012 2 0.3996795231 10.8758330648 3 0.4736197080 12.8878478430 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.776767171444021 @@ 1 2 -112.743817323812266 @@ 1 3 -112.669877138971458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8501 % Double Excitation Contribution (+/-): 0.5033 % / 0.6465 % ||T1||/||T2|| : 9.2718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.658459 | | 2 2 | 2 1 | 83 | | -0.205028 | | 3 3 | 1 1 | 97 | | 0.658459 | | 3 3 | 2 1 | 98 | | -0.205028 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6368 % Double Excitation Contribution (+/-): 0.1877 % / 1.1755 % ||T1||/||T2|| : 8.5064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.664089 | | 3 3 | 1 1 | 97 | | -0.664089 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.059994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1566 % Double Excitation Contribution (+/-): 0.3187 % / 1.5248 % ||T1||/||T2|| : 7.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955606 | | 1 1 | 2 3 | 56 | | 0.200134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032392 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.029856 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.037764 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.039685 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.037764 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.039685 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.031049 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.031049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027155 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= 0.473620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366722 9.979000 2 0.399674 10.875691 3 0.473638 12.888349 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.669858707920142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8501 % Double Excitation Contribution (+/-): 0.5033 % / 0.6465 % ||T1||/||T2|| : 9.2718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.658460 | | 2 2 | 2 1 | 83 | | -0.205027 | | 3 3 | 1 1 | 97 | | 0.658460 | | 3 3 | 2 1 | 98 | | -0.205027 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6368 % Double Excitation Contribution (+/-): 0.1877 % / 1.1755 % ||T1||/||T2|| : 8.5064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.664089 | | 3 3 | 1 1 | 97 | | -0.664089 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.059994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1566 % Double Excitation Contribution (+/-): 0.3187 % / 1.5248 % ||T1||/||T2|| : 7.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955606 | | 1 1 | 2 3 | 56 | | 0.200134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032392 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.029856 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.037764 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.039686 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.037764 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.039686 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.031049 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.031049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027155 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= 0.399674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366744 9.979625 2 0.399744 10.877580 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.743753121278374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8567 % Double Excitation Contribution (+/-): 0.4986 % / 0.6447 % ||T1||/||T2|| : 9.2987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.658469 | | 2 2 | 2 1 | 83 | | -0.205096 | | 3 3 | 1 1 | 97 | | 0.658469 | | 3 3 | 2 1 | 98 | | -0.205096 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.045902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6450 % Double Excitation Contribution (+/-): 0.1870 % / 1.1679 % ||T1||/||T2|| : 8.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.664110 | | 3 3 | 1 1 | 97 | | -0.664110 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.059638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023281 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366756 9.979936 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.776740931945042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8589 % Double Excitation Contribution (+/-): 0.4971 % / 0.6440 % ||T1||/||T2|| : 9.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.658474 | | 2 2 | 2 1 | 83 | | -0.205116 | | 3 3 | 1 1 | 97 | | 0.658474 | | 3 3 | 2 1 | 98 | | -0.205116 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.045803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021365 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.613112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3426476623 9.3239171863 2 0.5366185420 14.6021333204 3 0.6074915171 16.5306850773 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.800849184686456 @@ 2 2 -112.606878304947571 @@ 2 3 -112.536005329798911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2100 % Double Excitation Contribution : 6.7900 % ||T1||/||T2|| : 3.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071352 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106986 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063949 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.053076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4239 % Double Excitation Contribution : 15.5761 % ||T1||/||T2|| : 2.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.863210 | | 2 1 | 2 2 | 17 | | -0.211442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.131573 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.101036 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.201312 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.109764 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.102314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.183765 Printed all double excitations greater than 0.078933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3114 % Double Excitation Contribution : 6.6886 % ||T1||/||T2|| : 3.7351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.922911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142766 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052001 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | 0.052275 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.060708 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.060793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051724 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= 0.607492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342667 9.324440 2 0.536641 14.602733 3 0.607508 16.531141 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.535988572114306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2104 % Double Excitation Contribution : 6.7896 % ||T1||/||T2|| : 3.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071344 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106985 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063950 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.053074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4338 % Double Excitation Contribution : 15.5662 % ||T1||/||T2|| : 2.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.863261 | | 2 1 | 2 2 | 17 | | -0.211450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.131484 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.100955 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.201271 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.109734 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.102300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.183776 Printed all double excitations greater than 0.078908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3115 % Double Excitation Contribution : 6.6885 % ||T1||/||T2|| : 3.7351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.922917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142768 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052000 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | 0.052274 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.060709 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.060793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051724 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= 0.536641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342924 9.331432 2 0.536866 14.608878 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= 0.536866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342923 9.331412 2 0.536866 14.608866 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 -112.606630897597285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2449 % Double Excitation Contribution : 6.7551 % ||T1||/||T2|| : 3.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071073 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056562 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068612 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106629 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063748 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6222 % Double Excitation Contribution : 15.3778 % ||T1||/||T2|| : 2.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.864243 | | 2 1 | 2 2 | 17 | | -0.211375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130195 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.099757 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.199991 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.108872 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.101633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.183981 Printed all double excitations greater than 0.078429 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343559 9.348714 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343557 9.348667 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.799939644505102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3262 % Double Excitation Contribution : 6.6738 % ||T1||/||T2|| : 3.7395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070426 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055975 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068399 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.105803 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063293 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.193211 Printed all double excitations greater than 0.051667 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.588836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562789176 6.9737040920 2 0.4898962561 13.3307552488 3 0.5830539001 15.8657036912 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.887217929331769 @@ 2 2 -112.653600590805354 @@ 2 3 -112.560442946825589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.1894 % / 0.9661 % ||T1||/||T2|| : 9.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942131 | | 2 1 | 2 3 | 32 | | -0.292318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022249 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038804 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.029239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1888 % Double Excitation Contribution (+/-): 0.5410 % / 2.2702 % ||T1||/||T2|| : 5.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.930547 | | 2 1 | 2 2 | 17 | | -0.282150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.050694 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041059 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058800 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.048669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9792 % Double Excitation Contribution (+/-): 0.2865 % / 1.7343 % ||T1||/||T2|| : 6.9631 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 | 46 | | -0.250641 | | 2 1 | 1 3 | 31 | | 0.273300 | | 2 1 | 2 3 | 32 | | 0.910439 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.036175 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.061301 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033047 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.029728 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.034913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028431 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= 0.583054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256294 6.974123 2 0.489899 13.330841 3 0.583074 15.866245 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.560423053370513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.1894 % / 0.9661 % ||T1||/||T2|| : 9.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942128 | | 2 1 | 2 3 | 32 | | -0.292329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022248 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038805 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.029239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1911 % Double Excitation Contribution (+/-): 0.5405 % / 2.2684 % ||T1||/||T2|| : 5.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.930559 | | 2 1 | 2 2 | 17 | | -0.282159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.050662 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041027 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058759 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.048649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9798 % Double Excitation Contribution (+/-): 0.2864 % / 1.7338 % ||T1||/||T2|| : 6.9643 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 | 46 | | -0.250652 | | 2 1 | 1 3 | 31 | | 0.273312 | | 2 1 | 2 3 | 32 | | 0.910435 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.036181 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.061287 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033040 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.029719 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.034904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028427 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= 0.489899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256611 6.982733 2 0.489967 13.332679 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.653529906399754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8509 % Double Excitation Contribution (+/-): 0.1886 % / 0.9605 % ||T1||/||T2|| : 9.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942096 | | 2 1 | 2 3 | 32 | | -0.292512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024283 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022193 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038627 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.029084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2389 % Double Excitation Contribution (+/-): 0.5302 % / 2.2308 % ||T1||/||T2|| : 5.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.930840 | | 2 1 | 2 2 | 17 | | -0.282130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.050008 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040365 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.057975 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.048041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033233 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257304 7.001599 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257303 7.001562 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.886194173609056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8649 % Double Excitation Contribution (+/-): 0.1867 % / 0.9484 % ||T1||/||T2|| : 9.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.941998 | | 2 1 | 2 3 | 32 | | -0.292998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024060 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022082 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.021326 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038253 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.028709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021308 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.613112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3426476623 9.3239171863 2 0.5366185420 14.6021333204 3 0.6074915171 16.5306850773 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.800849184686442 @@ 3 2 -112.606878304947571 @@ 3 3 -112.536005329798911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2100 % Double Excitation Contribution : 6.7900 % ||T1||/||T2|| : 3.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071352 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063949 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106986 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.053076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4239 % Double Excitation Contribution : 15.5761 % ||T1||/||T2|| : 2.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.863210 | | 3 1 | 2 2 | 17 | | -0.211442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.101036 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.131573 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.109764 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.201312 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.102314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.183765 Printed all double excitations greater than 0.078933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3114 % Double Excitation Contribution : 6.6886 % ||T1||/||T2|| : 3.7351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.922911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142766 | | 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | 0.052275 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052001 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.060708 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.060793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051724 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= 0.607492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342667 9.324440 2 0.536641 14.602733 3 0.607508 16.531141 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.535988572114292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2104 % Double Excitation Contribution : 6.7896 % ||T1||/||T2|| : 3.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071344 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063950 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106985 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.053074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4338 % Double Excitation Contribution : 15.5662 % ||T1||/||T2|| : 2.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.863261 | | 3 1 | 2 2 | 17 | | -0.211450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.100955 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.131484 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.109734 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.201271 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.102300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.183776 Printed all double excitations greater than 0.078908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3115 % Double Excitation Contribution : 6.6885 % ||T1||/||T2|| : 3.7351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.922917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142768 | | 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | 0.052274 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052000 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.060709 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.060793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051724 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= 0.536641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342924 9.331432 2 0.536866 14.608878 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= 0.536866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342923 9.331412 2 0.536866 14.608866 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 -112.606630897597285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2449 % Double Excitation Contribution : 6.7551 % ||T1||/||T2|| : 3.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056562 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068612 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071073 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063748 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106629 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6222 % Double Excitation Contribution : 15.3778 % ||T1||/||T2|| : 2.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.864243 | | 3 1 | 2 2 | 17 | | -0.211375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.099757 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130195 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.108872 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.199991 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.101633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.183981 Printed all double excitations greater than 0.078429 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343559 9.348714 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343557 9.348667 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.799939644505102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3262 % Double Excitation Contribution : 6.6738 % ||T1||/||T2|| : 3.7395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055975 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068399 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070426 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063293 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.105803 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.193211 Printed all double excitations greater than 0.051667 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.588836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562789176 6.9737040920 2 0.4898962561 13.3307552488 3 0.5830539001 15.8657036912 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.887217929331769 @@ 3 2 -112.653600590805354 @@ 3 3 -112.560442946825589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.1894 % / 0.9661 % ||T1||/||T2|| : 9.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942131 | | 3 1 | 2 3 | 32 | | -0.292318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022249 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038804 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.029239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1888 % Double Excitation Contribution (+/-): 0.5410 % / 2.2702 % ||T1||/||T2|| : 5.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.930547 | | 3 1 | 2 2 | 17 | | -0.282150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058800 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.050694 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.048669 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9792 % Double Excitation Contribution (+/-): 0.2865 % / 1.7343 % ||T1||/||T2|| : 6.9631 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 | 52 | | -0.250641 | | 3 1 | 1 3 | 31 | | 0.273300 | | 3 1 | 2 3 | 32 | | 0.910439 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.029728 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.036175 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.061301 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033047 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.034913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028431 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= 0.583054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256294 6.974123 2 0.489899 13.330841 3 0.583074 15.866245 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.560423053370499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.1894 % / 0.9661 % ||T1||/||T2|| : 9.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942128 | | 3 1 | 2 3 | 32 | | -0.292329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022248 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038805 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.029239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1911 % Double Excitation Contribution (+/-): 0.5405 % / 2.2684 % ||T1||/||T2|| : 5.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.930559 | | 3 1 | 2 2 | 17 | | -0.282159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058759 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.050662 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.048649 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9798 % Double Excitation Contribution (+/-): 0.2864 % / 1.7338 % ||T1||/||T2|| : 6.9643 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 | 52 | | -0.250652 | | 3 1 | 1 3 | 31 | | 0.273312 | | 3 1 | 2 3 | 32 | | 0.910435 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.029719 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.036181 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.061287 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033040 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.034904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028427 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= 0.489899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256611 6.982733 2 0.489967 13.332679 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.653529906399754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8509 % Double Excitation Contribution (+/-): 0.1886 % / 0.9605 % ||T1||/||T2|| : 9.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942096 | | 3 1 | 2 3 | 32 | | -0.292512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024283 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022193 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038627 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.029084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2389 % Double Excitation Contribution (+/-): 0.5302 % / 2.2308 % ||T1||/||T2|| : 5.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.930840 | | 3 1 | 2 2 | 17 | | -0.282130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.057975 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.050008 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.048041 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033233 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257304 7.001599 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257303 7.001562 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.886194173609056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8649 % Double Excitation Contribution (+/-): 0.1867 % / 0.9484 % ||T1||/||T2|| : 9.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.941998 | | 3 1 | 2 3 | 32 | | -0.292998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024060 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022082 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.021326 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038253 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.028709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021308 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.741292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4267116393 11.6114143648 2 0.4311658310 11.7326190864 3 0.6946654982 18.9028097688 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.716785207609391 @@ 4 2 -112.712331015912156 @@ 4 3 -112.448831348747504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2439 % Double Excitation Contribution : 5.7561 % ||T1||/||T2|| : 4.0463 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 | 34 | | 0.653525 | | 3 2 | 1 1 | 19 | | -0.653525 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.073553 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.073553 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073553 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.073553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2729 % Double Excitation Contribution : 8.7271 % ||T1||/||T2|| : 3.2340 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 | 34 | | 0.645138 | | 3 2 | 1 1 | 19 | | 0.645138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.121856 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.088932 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077661 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088932 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.077661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191074 Printed all double excitations greater than 0.059083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5299 % Double Excitation Contribution : 95.4701 % ||T1||/||T2|| : 0.2178 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 | 34 | | 0.077595 | | 3 2 | 1 1 | 19 | | 0.077595 | | 4 1 | 1 2 | 7 | | 0.046494 | | 4 1 | 1 3 | 13 | | -0.171855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.262610 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.262610 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.790762 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.246889 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.246889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.042567 Printed all double excitations greater than 0.195418 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= 0.694665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426790 11.613542 2 0.431288 11.735941 3 0.696086 18.941465 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= 0.696086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426788 11.613483 2 0.431284 11.735848 3 0.696044 18.940311 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.447453204681679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2692 % Double Excitation Contribution : 5.7308 % ||T1||/||T2|| : 4.0558 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 | 34 | | 0.653610 | | 3 2 | 1 1 | 19 | | -0.653610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.073280 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.073280 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073280 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.073280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.194185 Printed all double excitations greater than 0.047878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3166 % Double Excitation Contribution : 8.6834 % ||T1||/||T2|| : 3.2429 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 | 34 | | 0.645290 | | 3 2 | 1 1 | 19 | | 0.645290 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.121239 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.088661 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077448 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088661 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.077448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191119 Printed all double excitations greater than 0.058935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5548 % Double Excitation Contribution : 95.4452 % ||T1||/||T2|| : 0.2185 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 | 34 | | 0.077226 | | 3 2 | 1 1 | 19 | | 0.077226 | | 4 1 | 1 2 | 7 | | 0.046647 | | 4 1 | 1 3 | 13 | | -0.172976 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.262160 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.262160 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.790535 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.247422 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.247422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.042684 Printed all double excitations greater than 0.195392 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= 0.431284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427207 11.624904 2 0.431912 11.752932 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= 0.431912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427207 11.624881 2 0.431911 11.752898 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.711585784032138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3982 % Double Excitation Contribution : 5.6018 % ||T1||/||T2|| : 4.1051 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 | 34 | | 0.654047 | | 3 2 | 1 1 | 19 | | -0.654047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.071884 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.071884 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.071884 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.071884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5328 % Double Excitation Contribution : 8.4672 % ||T1||/||T2|| : 3.2879 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 | 34 | | 0.646026 | | 3 2 | 1 1 | 19 | | 0.646026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.118152 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.087328 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.076411 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.087328 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.076411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058197 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427213 11.625052 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.716284022864102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3982 % Double Excitation Contribution : 5.6018 % ||T1||/||T2|| : 4.1051 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 | 34 | | 0.654047 | | 3 2 | 1 1 | 19 | | -0.654047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.071884 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.071884 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.071884 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.071884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047336 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.735921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3994760078 10.8702951319 2 0.4192091130 11.4072602386 3 0.6570803608 17.8800661541 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.744020839105715 @@ 4 2 -112.724287733925294 @@ 4 3 -112.486416486157466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6065 % Double Excitation Contribution (+/-): 0.1897 % / 1.2038 % ||T1||/||T2|| : 8.4119 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 | 34 | | 0.664015 | | 3 2 | 1 1 | 19 | | 0.664015 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.035015 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026324 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.035015 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6415 % Double Excitation Contribution (+/-): 0.2204 % / 2.1381 % ||T1||/||T2|| : 6.4343 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 | 34 | | -0.665425 | | 3 2 | 1 1 | 19 | | 0.665425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.064828 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043392 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.043392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5895 % Double Excitation Contribution (+/-): 7.6622 % / 87.7482 % ||T1||/||T2|| : 0.2193 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 | 34 | | -0.140386 | | 2 3 | 2 1 | 35 | | 0.050133 | | 3 2 | 1 1 | 19 | | 0.140386 | | 3 2 | 2 1 | 20 | | -0.050133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.277404 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.233113 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.277404 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.725251 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.241122 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.241122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.042846 Printed all double excitations greater than 0.195357 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= 0.657080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399537 10.871949 2 0.419405 11.412583 3 0.659599 17.948595 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= 0.659599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399539 10.872011 2 0.419405 11.412581 3 0.659521 17.946472 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.483976104736072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6164 % Double Excitation Contribution (+/-): 0.1890 % / 1.1946 % ||T1||/||T2|| : 8.4426 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 | 34 | | 0.664040 | | 3 2 | 1 1 | 19 | | 0.664040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034786 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026118 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034786 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6639 % Double Excitation Contribution (+/-): 0.2194 % / 2.1167 % ||T1||/||T2|| : 6.4658 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 | 34 | | -0.665493 | | 3 2 | 1 1 | 19 | | 0.665493 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.064210 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043134 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.043134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4792 % Double Excitation Contribution (+/-): 7.6408 % / 87.8800 % ||T1||/||T2|| : 0.2165 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 | 34 | | -0.138781 | | 2 3 | 2 1 | 35 | | 0.049135 | | 3 2 | 1 1 | 19 | | 0.138781 | | 3 2 | 2 1 | 20 | | -0.049135 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.276850 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.232742 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.276850 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.725835 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.242108 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.242108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.042328 Printed all double excitations greater than 0.195469 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= 0.419405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399727 10.877131 2 0.419939 11.427112 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= 0.419939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399728 10.877140 2 0.419939 11.427114 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.723558108679910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6431 % Double Excitation Contribution (+/-): 0.1872 % / 1.1697 % ||T1||/||T2|| : 8.5264 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 | 34 | | 0.664102 | | 3 2 | 1 1 | 19 | | 0.664102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034149 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025567 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034149 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7226 % Double Excitation Contribution (+/-): 0.2167 % / 2.0607 % ||T1||/||T2|| : 6.5506 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 | 34 | | -0.665660 | | 3 2 | 1 1 | 19 | | 0.665660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.062565 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042450 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.042450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030182 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399746 10.877631 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.743751257393725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6448 % Double Excitation Contribution (+/-): 0.1870 % / 1.1682 % ||T1||/||T2|| : 8.5317 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 | 34 | | 0.664110 | | 3 2 | 1 1 | 19 | | 0.664110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034115 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025536 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034115 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023283 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7760416241 Total MP2 energy: -113.1217245323 Total CC2 energy: -113.1274922289 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4488242 | 12.21313 | 98505.519 | 96.93 | | ^1A1 | 2 | 0.5074258 | 13.80776 | 111367.094 | 95.90 | | ^1A1 | 3 | 0.5691273 | 15.48674 | 124908.993 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3757166 | 10.22377 | 82460.262 | 99.20 | | ^3A1 | 2 | 0.4084182 | 11.11362 | 89637.429 | 99.09 | | ^3A1 | 3 | 0.4808557 | 13.08475 | 105535.633 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3496568 | 9.51465 | 76740.805 | 96.34 | | ^1B1 | 2 | 0.5455124 | 14.84415 | 119726.131 | 93.62 | | ^1B1 | 3 | 0.6150629 | 16.73671 | 134990.703 | 96.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2604855 | 7.08817 | 57169.961 | 99.34 | | ^3B1 | 2 | 0.4900800 | 13.33575 | 107560.118 | 98.26 | | ^3B1 | 3 | 0.5916317 | 16.09912 | 129848.153 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3496568 | 9.51465 | 76740.805 | 96.34 | | ^1B2 | 2 | 0.5455124 | 14.84415 | 119726.131 | 93.62 | | ^1B2 | 3 | 0.6150629 | 16.73671 | 134990.703 | 96.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2604855 | 7.08817 | 57169.961 | 99.34 | | ^3B2 | 2 | 0.4900800 | 13.33575 | 107560.118 | 98.26 | | ^3B2 | 3 | 0.5916317 | 16.09912 | 129848.153 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4372713 | 11.89876 | 95969.965 | 96.68 | | ^1A2 | 2 | 0.4488242 | 12.21313 | 98505.516 | 96.12 | | ^1A2 | 3 | 0.7486544 | 20.37192 | 164310.655 | 94.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4084186 | 11.11364 | 89637.523 | 99.09 | | ^3A2 | 2 | 0.4362341 | 11.87053 | 95742.327 | 98.86 | | ^3A2 | 3 | 0.7434951 | 20.23153 | 163178.308 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6786680540 2 ^1A1 -112.6200664078 3 ^1A1 -112.5583649750 1 ^3A1 -112.7517756248 2 ^3A1 -112.7190740459 3 ^3A1 -112.6466365012 1 ^1B1 -112.7778353918 2 ^1B1 -112.5819798345 3 ^1B1 -112.5124293257 1 ^3B1 -112.8670067179 2 ^3B1 -112.6374122682 3 ^3B1 -112.5358605048 1 ^1B2 -112.7778353918 2 ^1B2 -112.5819798345 3 ^1B2 -112.5124293257 1 ^3B2 -112.8670067179 2 ^3B2 -112.6374122682 3 ^3B2 -112.5358605048 1 ^1A2 -112.6902208880 2 ^1A2 -112.6786680718 3 ^1A2 -112.3788377937 1 ^3A2 -112.7190736190 2 ^3A2 -112.6912580839 3 ^3A2 -112.3839971463 Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1274922289 Total CCSD energy: -113.1273213649 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4332280 | 11.78873 | 95082.555 | 94.72 | | ^1A1 | 2 | 0.5068659 | 13.79252 | 111244.197 | 93.88 | | ^1A1 | 3 | 0.5673061 | 15.43719 | 124509.305 | 94.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3641492 | 9.90900 | 79921.520 | 99.05 | | ^3A1 | 2 | 0.3984178 | 10.84150 | 87442.600 | 98.88 | | ^3A1 | 3 | 0.4808973 | 13.08588 | 105544.763 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3468703 | 9.43882 | 76129.227 | 94.58 | | ^1B1 | 2 | 0.5441285 | 14.80649 | 119422.396 | 90.18 | | ^1B1 | 3 | 0.6131120 | 16.68363 | 134562.539 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2592283 | 7.05396 | 56894.028 | 99.07 | | ^3B1 | 2 | 0.4915830 | 13.37665 | 107889.988 | 98.17 | | ^3B1 | 3 | 0.5888362 | 16.02305 | 129234.604 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3468703 | 9.43882 | 76129.227 | 94.58 | | ^1B2 | 2 | 0.5441285 | 14.80649 | 119422.396 | 90.18 | | ^1B2 | 3 | 0.6131120 | 16.68363 | 134562.539 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2592283 | 7.05396 | 56894.028 | 99.07 | | ^3B2 | 2 | 0.4915830 | 13.37665 | 107889.988 | 98.17 | | ^3B2 | 3 | 0.5888362 | 16.02305 | 129234.604 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4278102 | 11.64131 | 93893.479 | 95.43 | | ^1A2 | 2 | 0.4332272 | 11.78871 | 95082.372 | 93.12 | | ^1A2 | 3 | 0.7412923 | 20.17159 | 162694.847 | 92.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3984191 | 10.84154 | 87442.894 | 98.88 | | ^3A2 | 2 | 0.4211878 | 11.46110 | 92440.041 | 98.20 | | ^3A2 | 3 | 0.7359210 | 20.02543 | 161515.979 | 97.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6940933614 2 ^1A1 -112.6204555015 3 ^1A1 -112.5600152235 1 ^3A1 -112.7631721223 2 ^3A1 -112.7289035618 3 ^3A1 -112.6464240369 1 ^1B1 -112.7804510801 2 ^1B1 -112.5831928869 3 ^1B1 -112.5142093192 1 ^3B1 -112.8680930951 2 ^3B1 -112.6357384056 3 ^3B1 -112.5384851785 1 ^1B2 -112.7804510801 2 ^1B2 -112.5831928869 3 ^1B2 -112.5142093192 1 ^3B2 -112.8680930951 2 ^3B2 -112.6357384056 3 ^3B2 -112.5384851785 1 ^1A2 -112.6995111931 2 ^1A2 -112.6940941961 3 ^1A2 -112.3860290919 1 ^3A2 -112.7289022202 2 ^3A2 -112.7061335436 3 ^3A2 -112.3914004096 Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1273213649 Total CC3 energy: -113.1434968469 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4319109 | 11.75289 | 94793.491 | 93.61 | | ^1A1 | 2 | 0.4998457 | 13.60149 | 109703.445 | 92.40 | | ^1A1 | 3 | 0.5617003 | 15.28464 | 123278.971 | 92.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3667559 | 9.97994 | 80493.619 | 98.86 | | ^3A1 | 2 | 0.3997437 | 10.87758 | 87733.606 | 98.65 | | ^3A1 | 3 | 0.4736381 | 12.88835 | 103951.555 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3435572 | 9.34867 | 75402.090 | 93.33 | | ^1B1 | 2 | 0.5368659 | 14.60887 | 117828.455 | 84.62 | | ^1B1 | 3 | 0.6075083 | 16.53114 | 133332.653 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2573027 | 7.00156 | 56471.409 | 98.86 | | ^3B1 | 2 | 0.4899669 | 13.33268 | 107535.313 | 97.24 | | ^3B1 | 3 | 0.5830738 | 15.86625 | 127969.905 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3435572 | 9.34867 | 75402.090 | 93.33 | | ^1B2 | 2 | 0.5368659 | 14.60887 | 117828.455 | 84.62 | | ^1B2 | 3 | 0.6075083 | 16.53114 | 133332.653 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2573027 | 7.00156 | 56471.409 | 98.86 | | ^3B2 | 2 | 0.4899669 | 13.33268 | 107535.313 | 97.24 | | ^3B2 | 3 | 0.5830738 | 15.86625 | 127969.905 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4272128 | 11.62505 | 93762.376 | 94.40 | | ^1A2 | 2 | 0.4319111 | 11.75290 | 94793.520 | 91.53 | | ^1A2 | 3 | 0.6960436 | 18.94031 | 152763.920 | 4.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3997456 | 10.87763 | 87734.015 | 98.64 | | ^3A2 | 2 | 0.4199387 | 11.42711 | 92165.899 | 97.72 | | ^3A2 | 3 | 0.6595207 | 17.94647 | 144748.070 | 4.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7115859167 2 ^1A1 -112.6436511707 3 ^1A1 -112.5817965213 1 ^3A1 -112.7767409319 2 ^3A1 -112.7437531213 3 ^3A1 -112.6698587079 1 ^1B1 -112.7999396445 2 ^1B1 -112.6066308976 3 ^1B1 -112.5359885721 1 ^3B1 -112.8861941736 2 ^3B1 -112.6535299064 3 ^3B1 -112.5604230534 1 ^1B2 -112.7999396445 2 ^1B2 -112.6066308976 3 ^1B2 -112.5359885721 1 ^3B2 -112.8861941736 2 ^3B2 -112.6535299064 3 ^3B2 -112.5604230534 1 ^1A2 -112.7162840229 2 ^1A2 -112.7115857840 3 ^1A2 -112.4474532047 1 ^3A2 -112.7437512574 2 ^3A2 -112.7235581087 3 ^3A2 -112.4839761047 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11748.766 1222.019 Date and time (Linux) : Wed Oct 9 15:34:40 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 15 minutes 50 seconds Total wall time used in DALTON: 20 minutes 22 seconds Date and time (Linux) : Wed Oct 9 15:34:40 2019 Host name : nazare078.cluster