************************************************************************ *************** 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) : Thu Jan 16 10:12:04 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.09244385 Isotope 1 1 : 0.00000000 0.00000000 -3.20755615 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.2075561535 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.987278 0.000000 1.000000 0.000000 IC 2.987278 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 169177.11 MHz ( 5.643141 cm-1) @ Nuclear repulsion energy : 5.151515151515 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.63601076 -4.15832431 -13.87067687 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254767 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884257 -10.683723 -8.072319 -2.407274 -0.661603 -0.333481 -0.222224 -0.189731 -0.021535 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 10:12:04 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.971652459 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004072 @ MULPOP H 0.07; Cl -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.031339188 2.45D-01 -5.97D-02 5 2 2 0 Virial theorem: -V/T = 1.999983 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.035279981 7.17D-02 -3.94D-03 5 2 2 0 Virial theorem: -V/T = 2.001192 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.035735939 1.74D-02 -4.56D-04 5 2 2 0 Virial theorem: -V/T = 2.000832 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.035798811 4.79D-03 -6.29D-05 5 2 2 0 Virial theorem: -V/T = 2.000858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.035803660 1.32D-03 -4.85D-06 5 2 2 0 Virial theorem: -V/T = 2.000864 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.035803917 1.28D-04 -2.57D-07 5 2 2 0 Virial theorem: -V/T = 2.000866 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.035803919 2.96D-05 -2.49D-09 5 2 2 0 Virial theorem: -V/T = 2.000866 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.035803919 4.79D-06 -1.17D-10 5 2 2 0 Virial theorem: -V/T = 2.000866 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.035803919 7.98D-07 -2.44D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.035803919112 7.98D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86290111 -10.58041513 -8.04688077 -1.06369174 -0.52913058 0.01567583 0.30830720 0.36836879 0.49015804 0.66757350 0.75679914 1.27751596 1.46085008 1.77749420 1.90435746 2.24069256 2.24110961 2.39128009 2.74332366 3.39468503 4.05751103 4.31662486 4.67756479 4.76324735 5.49729265 2 B1 -8.04512417 -0.46599336 0.43527251 0.57466627 0.91955476 1.73453405 2.25786767 2.37748701 2.41702133 3.65387298 3.92132505 4.36339945 3 B2 -8.04512417 -0.46599336 0.43527251 0.57466627 0.91955476 1.73453405 2.25786767 2.37748701 2.41702133 3.65387298 3.92132505 4.36339945 4 A2 0.66757350 2.24110961 2.39128009 3.39468503 E(LUMO) : 0.01567583 au (symmetry 1) - E(HOMO) : -0.46599336 au (symmetry 3) ------------------------------------------ gap : 0.48166919 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.035803919112 @ Nuclear repulsion: 5.151515151515 @ Electronic energy: -465.187319070627 @ Final gradient norm: 0.000000798448 Date and time (Linux) : Thu Jan 16 10:12:04 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0001 -0.0003 0.1394 0.5429 0.6644 0.0892 2 H :s -0.0000 -0.0003 0.0002 -0.0171 0.0033 -0.1781 -1.7968 3 H :s -0.0000 -0.0004 -0.0001 -0.0376 -0.0538 0.7547 1.6188 4 H :pz 0.0000 -0.0000 -0.0001 0.0038 0.0047 -0.0101 -0.0052 5 H :pz -0.0000 -0.0003 0.0000 0.0128 0.0349 -0.0149 0.0120 6 H :dxx 0.0000 0.0000 -0.0000 -0.0002 -0.0018 0.0088 0.0741 7 H :dyy 0.0000 0.0000 -0.0000 -0.0002 -0.0018 0.0088 0.0741 8 H :dzz -0.0000 -0.0001 -0.0001 0.0018 0.0009 0.0078 0.0774 9 Cl :s 1.0000 0.0006 0.0002 -0.0015 0.0011 0.0069 0.0065 10 Cl :s -0.0001 -0.9948 0.0041 -0.0134 0.0028 0.0399 0.0621 11 Cl :s -0.0004 0.0117 -0.0017 0.9440 -0.1618 -0.1271 0.1006 12 Cl :s 0.0000 -0.0045 -0.0011 0.0050 0.0009 0.0505 -0.2174 13 Cl :s 0.0002 0.0022 0.0007 0.0100 -0.0862 -0.6129 0.3852 14 Cl :pz -0.0000 0.0041 1.0063 -0.0026 -0.0003 -0.1109 0.0222 15 Cl :pz 0.0001 0.0018 0.0242 -0.0242 -0.7374 0.1992 -0.1035 16 Cl :pz -0.0000 -0.0000 -0.0083 0.0077 0.0123 0.1610 -0.0328 17 Cl :pz -0.0000 -0.0011 -0.0111 0.0067 0.0324 0.5647 0.0555 18 Cl :dxx 0.0001 -0.0011 0.0004 0.0016 -0.0063 -0.0018 -0.0245 19 Cl :dyy 0.0001 -0.0011 0.0004 0.0016 -0.0063 -0.0018 -0.0245 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0039 0.0133 0.0200 -0.0666 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0030 0.0415 -0.0970 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0030 0.0415 -0.0970 23 Cl :dzz 0.0000 -0.0016 0.0002 0.0048 0.0302 0.0703 -0.2388 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0036 0.0188 -0.0038 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0036 0.0188 -0.0038 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0003 -0.0027 0.0174 -0.0047 Orbital 8 9 10 11 12 13 14 1 H :s 0.0908 -0.2030 0.0000 -0.1600 1.2938 -0.7613 -4.9066 2 H :s -0.3944 -0.0713 -0.0000 0.9877 -0.7761 0.5571 5.2835 3 H :s 0.6561 1.4317 -0.0000 -0.3069 0.7520 0.3659 1.3141 4 H :pz -0.0021 -0.0242 0.0000 0.0234 -0.1042 0.0262 -0.0099 5 H :pz -0.0729 0.1679 -0.0000 -0.4992 1.4744 -0.2801 0.1283 6 H :dxx 0.0166 0.0082 -0.0042 -0.0410 0.0715 -0.0385 -0.3042 7 H :dyy 0.0166 0.0082 0.0042 -0.0410 0.0715 -0.0385 -0.3042 8 H :dzz 0.0127 -0.0071 0.0000 -0.0375 0.0557 -0.0573 -0.3866 9 Cl :s 0.0197 0.0391 0.0000 0.0006 0.0161 -0.2245 -0.0032 10 Cl :s 0.0457 0.2246 0.0000 -0.0078 0.0322 -1.8786 -0.0321 11 Cl :s 0.3679 0.5688 0.0000 0.0372 -0.2103 -5.0534 -0.1217 12 Cl :s 1.3553 0.7922 -0.0000 0.2407 0.7978 2.4954 0.1556 13 Cl :s -5.9151 -4.3979 -0.0000 -0.8517 -3.9782 -4.0835 -0.5414 14 Cl :pz 0.4372 -1.2249 0.0000 -0.6399 -0.1598 0.4485 -2.6014 15 Cl :pz 1.7575 -4.7794 0.0000 -2.3910 -0.2338 1.3221 -8.1873 16 Cl :pz -0.6112 1.7102 -0.0000 0.9077 0.2594 -0.7063 4.0248 17 Cl :pz -1.0719 3.7718 -0.0000 1.4610 1.1924 -0.5628 3.9021 18 Cl :dxx 0.2177 0.0957 -0.0823 0.0905 0.1605 0.4729 0.0364 19 Cl :dyy 0.2177 0.0957 0.0823 0.0905 0.1605 0.4729 0.0364 20 Cl :dzz 0.2135 0.1463 -0.0000 -0.0732 0.0601 0.4545 -0.0155 21 Cl :dxx 0.9966 0.5998 -0.4463 0.3664 0.8633 1.7393 0.1410 22 Cl :dyy 0.9966 0.5998 0.4463 0.3664 0.8633 1.7393 0.1410 23 Cl :dzz 1.0088 0.6757 -0.0000 -0.1954 0.1043 1.8546 -0.0030 24 Cl :fxxz -0.0670 0.1812 0.0021 0.1099 0.0437 -0.0992 0.4381 25 Cl :fyyz -0.0670 0.1812 -0.0021 0.1099 0.0437 -0.0992 0.4381 26 Cl :fzzz -0.0704 0.1851 -0.0000 0.0915 0.0216 -0.0820 0.5220 Orbital 15 1 H :s -4.6366 2 H :s 5.5884 3 H :s 0.8935 4 H :pz -0.0549 5 H :pz 0.9638 6 H :dxx -0.3067 7 H :dyy -0.3067 8 H :dzz -0.3066 9 Cl :s 0.0431 10 Cl :s 0.3530 11 Cl :s 0.9289 12 Cl :s -0.5342 13 Cl :s 0.9290 14 Cl :pz 3.4793 15 Cl :pz 11.2665 16 Cl :pz -5.3233 17 Cl :pz -4.6213 18 Cl :dxx -0.0467 19 Cl :dyy -0.0467 20 Cl :dzz -0.1456 21 Cl :dxx -0.3206 22 Cl :dyy -0.3206 23 Cl :dzz -0.7946 24 Cl :fxxz -0.5725 25 Cl :fyyz -0.5725 26 Cl :fzzz -0.6277 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 0.0013 0.0064 0.0450 -0.0801 0.0184 0.0009 2 H :px 0.0000 0.0167 -0.0893 -0.5285 0.9849 -0.0254 0.1402 3 H :dxz 0.0000 0.0026 0.0021 -0.0058 -0.0185 0.0229 0.0046 4 Cl :px 1.0057 -0.0102 1.2723 -0.2216 0.1834 3.8540 0.0457 5 Cl :px 0.0170 0.9416 5.0094 -0.8019 0.6376 12.1654 0.1465 6 Cl :px -0.0085 0.0159 -1.7824 0.3116 -0.2554 -5.9518 -0.0683 7 Cl :px -0.0082 0.0443 -3.3366 0.6379 -0.6104 -5.3748 -0.1046 8 Cl :dxz -0.0005 -0.0015 0.0071 0.1287 0.1395 0.0143 -1.1859 9 Cl :dxz 0.0002 -0.0073 0.0493 0.6587 0.6280 -0.0077 0.8819 10 Cl :fxxx -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 11 Cl :fxyy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 12 Cl :fxzz -0.0012 0.0053 -0.1984 0.0255 -0.0035 -0.7025 0.1760 Orbital 8 9 10 11 12 1 H :px -0.0098 -0.0000 0.5667 -1.1527 0.0972 2 H :px 0.2292 0.0000 -0.1832 0.8073 -0.0444 3 H :dxz -0.2598 0.0000 0.8780 0.4902 0.0568 4 Cl :px 0.2080 0.0000 -0.2445 -0.2096 -3.0091 5 Cl :px 0.7072 0.0000 -0.6688 -0.8072 -12.4322 6 Cl :px -0.3096 -0.0000 0.4208 0.2942 3.8039 7 Cl :px -0.3714 -0.0000 0.3007 0.1822 5.0319 8 Cl :dxz -0.3422 -0.0000 -0.1568 -0.1439 -0.0087 9 Cl :dxz 0.2638 0.0000 0.2528 0.3056 0.0113 10 Cl :fxxx 0.1024 -0.2041 0.0700 0.1019 1.0728 11 Cl :fxyy 0.1024 0.6124 0.0700 0.1019 1.0728 12 Cl :fxzz -0.6073 -0.0000 -0.1885 -0.0894 1.0589 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 0.0013 0.0064 0.0450 -0.0801 0.0184 0.0009 2 H :py 0.0000 0.0167 -0.0893 -0.5285 0.9849 -0.0254 0.1402 3 H :dyz 0.0000 0.0026 0.0021 -0.0058 -0.0185 0.0229 0.0046 4 Cl :py 1.0057 -0.0102 1.2723 -0.2216 0.1834 3.8540 0.0457 5 Cl :py 0.0170 0.9416 5.0094 -0.8019 0.6376 12.1654 0.1465 6 Cl :py -0.0085 0.0159 -1.7824 0.3116 -0.2554 -5.9518 -0.0683 7 Cl :py -0.0082 0.0443 -3.3366 0.6379 -0.6104 -5.3748 -0.1046 8 Cl :dyz -0.0005 -0.0015 0.0071 0.1287 0.1395 0.0143 -1.1859 9 Cl :dyz 0.0002 -0.0073 0.0493 0.6587 0.6280 -0.0077 0.8819 10 Cl :fxxy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 11 Cl :fyyy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 12 Cl :fyzz -0.0012 0.0053 -0.1984 0.0255 -0.0035 -0.7025 0.1760 Orbital 8 9 10 11 12 1 H :py -0.0098 -0.0000 0.5667 -1.1527 0.0972 2 H :py 0.2292 0.0000 -0.1832 0.8073 -0.0444 3 H :dyz -0.2598 0.0000 0.8780 0.4902 0.0568 4 Cl :py 0.2080 0.0000 -0.2445 -0.2096 -3.0091 5 Cl :py 0.7072 -0.0000 -0.6688 -0.8072 -12.4322 6 Cl :py -0.3096 -0.0000 0.4208 0.2942 3.8039 7 Cl :py -0.3714 0.0000 0.3007 0.1822 5.0319 8 Cl :dyz -0.3422 -0.0000 -0.1568 -0.1439 -0.0087 9 Cl :dyz 0.2638 0.0000 0.2528 0.3056 0.0113 10 Cl :fxxy 0.1024 0.6124 0.0700 0.1019 1.0728 11 Cl :fyyy 0.1024 -0.2041 0.0700 0.1019 1.0728 12 Cl :fyzz -0.6073 -0.0000 -0.1885 -0.0894 1.0589 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0084 0.0397 -0.0880 0.9966 2 Cl :dxy 0.1647 -1.2339 -0.0188 0.0737 3 Cl :dxy 0.8926 0.8671 0.0214 -0.0919 4 Cl :fxyz -0.0043 -0.0093 0.9933 0.1192 Total CPU time used in SIRIUS : 0.14 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 10:12:04 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.2878874699152902 Iter. 1: Coupled cluster CC2 energy : -460.2878609689575455 Iter. 2: Coupled cluster CC2 energy : -460.2892721251595844 Iter. 3: Coupled cluster CC2 energy : -460.2894594287760697 Iter. 4: Coupled cluster CC2 energy : -460.2894367848574575 Iter. 5: Coupled cluster CC2 energy : -460.2894342758693256 Iter. 6: Coupled cluster CC2 energy : -460.2894369303342046 Iter. 7: Coupled cluster CC2 energy : -460.2894368974257873 Iter. 8: Coupled cluster CC2 energy : -460.2894367909652829 Iter. 9: Coupled cluster CC2 energy : -460.2894368086999179 Iter. 10: Coupled cluster CC2 energy : -460.2894368082513097 CC2 energy converged to within 0.10D-07 is -460.289436808251 Final 2-norm of the CC vector function: 2.60430179D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0358039191 Total MP2 energy: -460.2878874699 Total CC2 energy: -460.2894368083 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3411021466 9.2818615650 2 0.5885701675 16.0158089619 3 0.6362681443 17.3137369341 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.948334661688136 @@ 1 2 -459.700866640768083 @@ 1 3 -459.653168663988197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9778 % Double Excitation Contribution : 3.0222 % ||T1||/||T2|| : 5.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.961769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.068440 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.050263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3379 % Double Excitation Contribution : 3.6621 % ||T1||/||T2|| : 5.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.882794 | | 1 1 | 3 5 | 87 | | -0.285335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.086689 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.047313 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.045150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5994 % Double Excitation Contribution : 4.4006 % ||T1||/||T2|| : 4.6609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.288609 | | 1 1 | 2 5 | 86 | | 0.285799 | | 1 1 | 3 5 | 87 | | 0.689987 | | 2 2 | 1 2 | 116 | | 0.355109 | | 3 3 | 1 2 | 136 | | 0.355109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.048267 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.070546 | | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195550 Printed all double excitations greater than 0.041955 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1679841657 4.5710816733 2 0.5410553434 14.7228648293 3 0.5462820213 14.8650899686 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.121452642580095 @@ 1 2 -459.748381464805959 @@ 1 3 -459.743154786950356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5416 % Double Excitation Contribution (+/-): 0.1199 % / 0.3385 % ||T1||/||T2|| : 14.7355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.962400 | | 1 1 | 2 5 | 86 | | -0.211077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015240 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.014324 | | 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.014021 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.014725 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.014725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.013541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3034 % Double Excitation Contribution (+/-): 0.1795 % / 0.5171 % ||T1||/||T2|| : 11.9393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.939022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020269 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.018384 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017797 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.018328 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.018328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.2518 % / 0.4287 % ||T1||/||T2|| : 12.0804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.678242 | | 3 3 | 1 2 | 136 | | 0.678242 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.022139 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.022139 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016499 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1634647905 4.4481032198 2 0.4806490343 13.0791255422 3 0.5419137459 14.7462231485 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.125972017725189 @@ 2 2 -459.808787773960887 @@ 2 3 -459.747523062345806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9536 % Double Excitation Contribution : 5.0464 % ||T1||/||T2|| : 4.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.045026 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.144085 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.051958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6819 % Double Excitation Contribution : 5.3181 % ||T1||/||T2|| : 4.2194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.939122 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.142652 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.075889 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.057006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194609 Printed all double excitations greater than 0.046122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3645 % Double Excitation Contribution : 3.6355 % ||T1||/||T2|| : 5.1485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.963280 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.040680 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.053614 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.068641 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.049137 | | 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.047912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038134 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1448758063 3.9422712280 2 0.4664097848 12.6916558525 3 0.5249648045 14.2850189908 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.144561001949171 @@ 2 2 -459.823027023486816 @@ 2 3 -459.764472003793799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.2111 % / 1.0034 % ||T1||/||T2|| : 9.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.974310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.025704 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.059876 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.024591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4152 % Double Excitation Contribution (+/-): 0.4983 % / 1.0865 % ||T1||/||T2|| : 7.8803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.912022 | | 1 2 | 3 2 | 74 | | -0.320201 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.052514 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.064442 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028159 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.026760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7257 % Double Excitation Contribution (+/-): 0.3922 % / 0.8820 % ||T1||/||T2|| : 8.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.286939 | | 1 2 | 3 2 | 74 | | 0.939401 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.024177 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.034137 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.034861 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.026014 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023734 | | 1 2 2 2 | 20 2 1 1 | 70 107 | (-) 10670 | 0.024886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022577 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1634647905 4.4481032198 2 0.4806490343 13.0791255422 3 0.5419137459 14.7462231485 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.125972017725189 @@ 3 2 -459.808787773960887 @@ 3 3 -459.747523062345806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9536 % Double Excitation Contribution : 5.0464 % ||T1||/||T2|| : 4.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959805 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.144085 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.051958 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.045026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6819 % Double Excitation Contribution : 5.3181 % ||T1||/||T2|| : 4.2194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.939122 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.057006 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.075889 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.142652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194609 Printed all double excitations greater than 0.046122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3645 % Double Excitation Contribution : 3.6355 % ||T1||/||T2|| : 5.1485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.963280 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.040680 | | 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.047912 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.053614 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.049137 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.068641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038134 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1448758063 3.9422712280 2 0.4664097848 12.6916558525 3 0.5249648045 14.2850189908 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.144561001949171 @@ 3 2 -459.823027023486816 @@ 3 3 -459.764472003793799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.2111 % / 1.0034 % ||T1||/||T2|| : 9.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.974310 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.059876 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.024591 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.025704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4152 % Double Excitation Contribution (+/-): 0.4983 % / 1.0865 % ||T1||/||T2|| : 7.8803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.912022 | | 1 3 | 3 2 | 82 | | -0.320201 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.026760 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028159 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.052514 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.064442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7257 % Double Excitation Contribution (+/-): 0.3922 % / 0.8820 % ||T1||/||T2|| : 8.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.286939 | | 1 3 | 3 2 | 82 | | 0.939401 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.024177 | | 3 2 1 2 | 10 4 3 2 | 30 119 | (-) 11830 | 0.024886 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.034137 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.034861 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023734 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022577 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5951587764 16.1950941298 2 0.5968109075 16.2400509055 3 0.6565006386 17.8642911108 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.694278031878241 @@ 4 2 -459.692625900721737 @@ 4 3 -459.632936169658365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8648 % Double Excitation Contribution : 3.1352 % ||T1||/||T2|| : 5.5584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686906 | | 3 2 | 1 2 | 31 | | 0.686906 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044624 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.045626 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.037932 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.045626 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044624 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.037932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9758 % Double Excitation Contribution : 3.0242 % ||T1||/||T2|| : 5.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.682424 | | 3 2 | 1 2 | 31 | | -0.682424 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035857 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.045711 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035857 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.045711 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035857 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0679 % Double Excitation Contribution : 2.9321 % ||T1||/||T2|| : 5.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.677954 | | 3 2 | 2 2 | 32 | | 0.677954 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.036132 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.036132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034247 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5749334764 15.6447357218 2 0.5988708933 16.2961059694 3 0.6294674609 17.1286809265 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.714503331839865 @@ 4 2 -459.690565914963770 @@ 4 3 -459.659969347339654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1230 % Double Excitation Contribution (+/-): 0.2486 % / 0.6285 % ||T1||/||T2|| : 10.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688262 | | 3 2 | 1 2 | 31 | | 0.688262 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.022185 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.022185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9892 % Double Excitation Contribution (+/-): 0.2612 % / 0.7495 % ||T1||/||T2|| : 9.8962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691125 | | 3 2 | 1 2 | 31 | | -0.691125 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021597 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.023162 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.023162 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1925 % Double Excitation Contribution (+/-): 0.2265 % / 0.5810 % ||T1||/||T2|| : 11.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.678417 | | 3 2 | 2 2 | 32 | | -0.678417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.019011 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.019011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017973 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2894368082513097 Iter. 1: Coupled cluster CCSD energy : -460.3024369773729063 Iter. 2: Coupled cluster CCSD energy : -460.3091439355213765 Iter. 3: Coupled cluster CCSD energy : -460.3089491564251148 Iter. 4: Coupled cluster CCSD energy : -460.3090244503969188 Iter. 5: Coupled cluster CCSD energy : -460.3090383576501949 Iter. 6: Coupled cluster CCSD energy : -460.3090397416788164 Iter. 7: Coupled cluster CCSD energy : -460.3090394385397417 Iter. 8: Coupled cluster CCSD energy : -460.3090400904604280 Iter. 9: Coupled cluster CCSD energy : -460.3090399327585942 Iter. 10: Coupled cluster CCSD energy : -460.3090399009802809 Iter. 11: Coupled cluster CCSD energy : -460.3090398907968392 Iter. 12: Coupled cluster CCSD energy : -460.3090398980580176 CCSD energy converged to within 0.10D-07 is -460.309039898058 Final 2-norm of the CC vector function: 1.97448609D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0358039191 Total RSTAR energy: -460.2894368083 Total CCSD energy: -460.3090398981 +--------------------------------------------+ ! 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: 22660 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 0.3391987857 9.2300684820 2 0.5613831859 15.2760135609 3 0.5829647488 15.8632777594 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.969841112330187 @@ 1 2 -459.747656712143510 @@ 1 3 -459.726075149296548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0899 % Double Excitation Contribution : 5.9101 % ||T1||/||T2|| : 3.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.943506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.142559 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.062275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194000 Printed all double excitations greater than 0.048621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6631 % Double Excitation Contribution : 39.3369 % ||T1||/||T2|| : 1.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.598617 | | 1 1 | 2 5 | 86 | | -0.369410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.128001 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.371562 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.241729 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.172672 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.172672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8760 Printed all single excitations greater than 0.155773 Printed all double excitations greater than 0.125438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8034 % Double Excitation Contribution : 14.1966 % ||T1||/||T2|| : 2.4584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.442520 | | 1 1 | 2 5 | 86 | | 0.687823 | | 1 1 | 3 5 | 87 | | -0.286570 | | 2 2 | 1 2 | 116 | | -0.198882 | | 3 3 | 1 2 | 136 | | -0.198882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.138477 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.099082 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.098959 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.098959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.185260 Printed all double excitations greater than 0.075357 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.1687181129 4.5910533942 2 0.5400369222 14.6951521787 3 0.5433216389 14.7845338651 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.140321785126332 @@ 1 2 -459.769002975813976 @@ 1 3 -459.765718259178925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1241 % / 0.4929 % ||T1||/||T2|| : 12.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.961270 | | 1 1 | 2 5 | 86 | | -0.212592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.017191 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.017732 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.016613 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.017157 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.017157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7938 % Double Excitation Contribution (+/-): 0.1661 % / 1.0401 % ||T1||/||T2|| : 9.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.224225 | | 1 1 | 2 5 | 86 | | 0.901740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.026799 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.026573 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.022212 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.022155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9898 % Double Excitation Contribution (+/-): 0.2562 % / 0.7540 % ||T1||/||T2|| : 9.8991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.674496 | | 3 3 | 1 2 | 136 | | 0.674496 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030010 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030010 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020102 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1550863780 4.2201150164 2 0.4796243907 13.0512435707 3 0.5393947234 14.6776770605 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.153953520099151 @@ 2 2 -459.829415507397812 @@ 2 3 -459.769645174614311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6846 % Double Excitation Contribution : 10.3154 % ||T1||/||T2|| : 2.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.930504 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.240040 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.078114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.189404 Printed all double excitations greater than 0.064235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6216 % Double Excitation Contribution : 8.3784 % ||T1||/||T2|| : 3.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.902829 | | 1 2 | 3 2 | 74 | | -0.242315 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.101632 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.071507 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.165875 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.072634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9969 % Double Excitation Contribution : 5.0031 % ||T1||/||T2|| : 4.3575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.218056 | | 1 2 | 3 2 | 74 | | 0.942755 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.061567 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.059618 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.077672 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.049803 | | 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.046223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194933 Printed all double excitations greater than 0.044735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1401341096 3.8132430968 2 0.4641817857 12.6310289145 3 0.5239309307 14.2568858549 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.168905788475627 @@ 2 2 -459.844858112336510 @@ 2 3 -459.785108967354518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6900 % Double Excitation Contribution (+/-): 0.1477 % / 2.1623 % ||T1||/||T2|| : 6.5031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.967101 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.106395 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.039345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2168 % Double Excitation Contribution (+/-): 0.4171 % / 2.3661 % ||T1||/||T2|| : 5.9102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.875319 | | 1 2 | 3 2 | 74 | | -0.383970 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.082577 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.045564 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.084474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1604 % Double Excitation Contribution (+/-): 0.2592 % / 1.5804 % ||T1||/||T2|| : 7.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.359897 | | 1 2 | 3 2 | 74 | | 0.903115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.069771 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.035262 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.028595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027127 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1550863780 4.2201150164 2 0.4796243907 13.0512435707 3 0.5393947234 14.6776770605 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.153953520099151 @@ 3 2 -459.829415507397812 @@ 3 3 -459.769645174614311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6846 % Double Excitation Contribution : 10.3154 % ||T1||/||T2|| : 2.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.930504 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.240040 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.078114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.189404 Printed all double excitations greater than 0.064235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6216 % Double Excitation Contribution : 8.3784 % ||T1||/||T2|| : 3.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.902829 | | 1 3 | 3 2 | 82 | | -0.242315 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.101632 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.071507 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.072634 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.165875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9969 % Double Excitation Contribution : 5.0031 % ||T1||/||T2|| : 4.3575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.218056 | | 1 3 | 3 2 | 82 | | 0.942755 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.061567 | | 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.046223 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.059618 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.049803 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.077672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194933 Printed all double excitations greater than 0.044735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1401341096 3.8132430968 2 0.4641817857 12.6310289145 3 0.5239309307 14.2568858549 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.168905788475627 @@ 3 2 -459.844858112336510 @@ 3 3 -459.785108967354518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6900 % Double Excitation Contribution (+/-): 0.1477 % / 2.1623 % ||T1||/||T2|| : 6.5031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.967101 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.106395 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.039345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2168 % Double Excitation Contribution (+/-): 0.4171 % / 2.3661 % ||T1||/||T2|| : 5.9102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.875319 | | 1 3 | 3 2 | 82 | | -0.383970 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.082577 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.045564 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.084474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1604 % Double Excitation Contribution (+/-): 0.2592 % / 1.5804 % ||T1||/||T2|| : 7.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.359897 | | 1 3 | 3 2 | 82 | | 0.903115 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.069771 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.035262 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.028595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027127 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.5898260468 16.0499831762 2 0.5911332278 16.0855533822 3 0.6330796106 17.2269725187 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.719213851268762 @@ 4 2 -459.717906670211164 @@ 4 3 -459.675960287486987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9548 % Double Excitation Contribution : 5.0452 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.681293 | | 3 2 | 1 2 | 31 | | 0.681293 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.052031 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.054349 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.054314 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.054314 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.054349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3841 % Double Excitation Contribution : 4.6159 % ||T1||/||T2|| : 4.5458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.677656 | | 3 2 | 1 2 | 31 | | -0.677656 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.055795 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.055795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0605 % Double Excitation Contribution : 86.9395 % ||T1||/||T2|| : 0.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.251264 | | 3 2 | 2 2 | 32 | | 0.251264 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.857186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.072279 Printed all double excitations greater than 0.186483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5712749772 15.5451828951 2 0.5811429869 15.8137050975 3 0.5943001092 16.1717286079 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.737764920821348 @@ 4 2 -459.727896911154858 @@ 4 3 -459.714739788841371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8368 % Double Excitation Contribution (+/-): 0.2041 % / 0.9591 % ||T1||/||T2|| : 9.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688247 | | 3 2 | 1 2 | 31 | | 0.688247 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.028885 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.028885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.5472 % Double Excitation Contribution (+/-): 0.2672 % / 53.1856 % ||T1||/||T2|| : 0.9332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.479412 | | 3 2 | 1 2 | 31 | | -0.479412 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.670018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.136451 Printed all double excitations greater than 0.146223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2471 % Double Excitation Contribution (+/-): 0.2199 % / 2.5331 % ||T1||/||T2|| : 5.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.681945 | | 3 2 | 1 2 | 31 | | -0.681945 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.109270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3090398980580176 Iter. 1: Coupled cluster CC3 energy : -460.3185907423394383 Iter. 2: Coupled cluster CC3 energy : -460.3190372120971574 Iter. 3: Coupled cluster CC3 energy : -460.3193952185931153 Iter. 4: Coupled cluster CC3 energy : -460.3194237220573655 Iter. 5: Coupled cluster CC3 energy : -460.3194154834228016 Iter. 6: Coupled cluster CC3 energy : -460.3194152085706605 Iter. 7: Coupled cluster CC3 energy : -460.3194153131758526 Iter. 8: Coupled cluster CC3 energy : -460.3194150129220361 Iter. 9: Coupled cluster CC3 energy : -460.3194149990003439 Iter. 10: Coupled cluster CC3 energy : -460.3194149950170981 CC3 energy converged to within 0.10D-07 is -460.319414995017 Final 2-norm of the CC vector function: 5.76812402D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0358039191 Total RSTAR energy: -460.3090398981 Total CC3 energy: -460.3194149950 +--------------------------------------------+ ! 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: 22660 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= 0.582965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3332585861 9.0684274264 2 0.5127574038 13.9528387209 3 0.5738711243 15.6158276493 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.986156408961619 @@ 1 2 -459.806657591233773 @@ 1 3 -459.745543870754318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6939 % Double Excitation Contribution : 7.3061 % ||T1||/||T2|| : 3.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.170621 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.058625 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.060943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4977 % Double Excitation Contribution : 64.5023 % ||T1||/||T2|| : 0.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.481191 | | 1 1 | 1 5 | 85 | | -0.167876 | | 1 1 | 2 5 | 86 | | -0.194824 | | 1 1 | 6 5 | 90 | | 0.137665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.432346 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.214978 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.351354 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.351354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8926 Printed all single excitations greater than 0.119160 Printed all double excitations greater than 0.160627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2656 % Double Excitation Contribution : 20.7344 % ||T1||/||T2|| : 1.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.203529 | | 1 1 | 2 5 | 86 | | 0.771944 | | 1 1 | 3 5 | 87 | | -0.293521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.109678 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.171065 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.165690 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.158134 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.158134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.178062 Printed all double excitations greater than 0.091070 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= 0.573871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333299 9.069526 2 0.513031 13.960280 3 0.573934 15.617538 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.745481034668899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6994 % Double Excitation Contribution : 7.3006 % ||T1||/||T2|| : 3.5633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.170514 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.058592 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.060953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6101 % Double Excitation Contribution : 64.3899 % ||T1||/||T2|| : 0.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.481954 | | 1 1 | 1 5 | 85 | | -0.167853 | | 1 1 | 2 5 | 86 | | -0.195340 | | 1 1 | 6 5 | 90 | | 0.137825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.432419 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.215288 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.350409 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.350409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8925 Printed all single excitations greater than 0.119348 Printed all double excitations greater than 0.160487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3579 % Double Excitation Contribution : 20.6421 % ||T1||/||T2|| : 1.9607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.204745 | | 1 1 | 2 5 | 86 | | 0.772073 | | 1 1 | 3 5 | 87 | | -0.293602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.109864 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.169833 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.165057 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.157522 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.157522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.178166 Printed all double excitations greater than 0.090867 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= 0.513031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333556 9.076515 2 0.514784 14.007996 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= 0.514784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333550 9.076347 2 0.514740 14.006787 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.804675039002859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7332 % Double Excitation Contribution : 7.2668 % ||T1||/||T2|| : 3.5723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.169886 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.058357 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.061031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192596 Printed all double excitations greater than 0.053914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3356 % Double Excitation Contribution : 63.6644 % ||T1||/||T2|| : 0.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.486973 | | 1 1 | 1 5 | 85 | | -0.167740 | | 1 1 | 2 5 | 86 | | -0.198517 | | 1 1 | 6 5 | 90 | | 0.138745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.432759 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.217183 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.344325 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.344325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8919 Printed all single excitations greater than 0.120558 Printed all double excitations greater than 0.159580 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334249 9.095383 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334247 9.095326 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.985167919437856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8264 % Double Excitation Contribution : 7.1736 % ||T1||/||T2|| : 3.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.168083 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.057693 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.061248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192693 Printed all double excitations greater than 0.053567 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.543322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1703549903 4.6355950922 2 0.5379280415 14.6377666152 3 0.5420624930 14.7502707617 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.149060004749742 @@ 1 2 -459.781486953494891 @@ 1 3 -459.777352502059273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1411 % / 0.5603 % ||T1||/||T2|| : 11.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.961318 | | 1 1 | 2 5 | 86 | | -0.211553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019492 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019463 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017781 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018660 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0804 % Double Excitation Contribution (+/-): 0.2116 % / 1.7079 % ||T1||/||T2|| : 7.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.350226 | | 1 1 | 2 5 | 86 | | 0.831464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.046271 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.032121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5863 % Double Excitation Contribution (+/-): 0.2977 % / 1.1160 % ||T1||/||T2|| : 8.3510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.212163 | | 2 2 | 1 2 | 116 | | 0.656622 | | 3 3 | 1 2 | 136 | | 0.656622 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.039318 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.039318 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023779 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= 0.542062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170355 4.635599 2 0.537929 14.637793 3 0.542061 14.750241 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.777353589186021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1411 % / 0.5603 % ||T1||/||T2|| : 11.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.961318 | | 1 1 | 2 5 | 86 | | -0.211554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019492 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019463 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017781 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018660 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0804 % Double Excitation Contribution (+/-): 0.2116 % / 1.7080 % ||T1||/||T2|| : 7.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.350247 | | 1 1 | 2 5 | 86 | | 0.831439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.046273 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.032121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5863 % Double Excitation Contribution (+/-): 0.2977 % / 1.1160 % ||T1||/||T2|| : 8.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.212168 | | 2 2 | 1 2 | 116 | | 0.656623 | | 3 3 | 1 2 | 136 | | 0.656623 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.039318 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.039318 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023780 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= 0.537929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170356 4.635611 2 0.537932 14.637877 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.781482910484272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1411 % / 0.5603 % ||T1||/||T2|| : 11.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.961318 | | 1 1 | 2 5 | 86 | | -0.211554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019492 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019463 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017781 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018660 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0804 % Double Excitation Contribution (+/-): 0.2116 % / 1.7080 % ||T1||/||T2|| : 7.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.350248 | | 1 1 | 2 5 | 86 | | 0.831438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.046273 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.032121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027710 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170611 4.642565 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170611 4.642564 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.148803905055445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3091 % Double Excitation Contribution (+/-): 0.1389 % / 0.5520 % ||T1||/||T2|| : 11.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.961313 | | 1 1 | 2 5 | 86 | | -0.211701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019131 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019243 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017676 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018504 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016624 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.539395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1464456121 3.9849878171 2 0.4734596920 12.8834935878 3 0.5300753497 14.4240840022 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.172969382904512 @@ 2 2 -459.845955302983839 @@ 2 3 -459.789339645269649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2812 % Double Excitation Contribution : 13.7188 % ||T1||/||T2|| : 2.5078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.911636 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.290399 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.088125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185775 Printed all double excitations greater than 0.074078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8122 % Double Excitation Contribution : 14.1878 % ||T1||/||T2|| : 2.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.202600 | | 1 2 | 2 2 | 73 | | 0.869021 | | 1 2 | 3 2 | 74 | | -0.223302 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.191713 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.081202 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.220723 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.082508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185270 Printed all double excitations greater than 0.075333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7880 % Double Excitation Contribution : 69.2120 % ||T1||/||T2|| : 0.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.192360 | | 1 2 | 2 2 | 73 | | -0.311638 | | 1 2 | 3 2 | 74 | | -0.368508 | | 1 2 | 6 2 | 77 | | -0.165418 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.785707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.110974 Printed all double excitations greater than 0.166388 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= 0.530075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146491 3.986215 2 0.473483 12.884139 3 0.530281 14.429692 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= 0.530281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146490 3.986191 2 0.473484 12.884145 3 0.530277 14.429569 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.789138069378964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2973 % Double Excitation Contribution : 13.7027 % ||T1||/||T2|| : 2.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.911729 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.290166 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.088094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185793 Printed all double excitations greater than 0.074034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8517 % Double Excitation Contribution : 14.1483 % ||T1||/||T2|| : 2.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.202355 | | 1 2 | 2 2 | 73 | | 0.869277 | | 1 2 | 3 2 | 74 | | -0.223377 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.191155 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.081196 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.220424 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.082454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185312 Printed all double excitations greater than 0.075228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4240 % Double Excitation Contribution : 68.5760 % ||T1||/||T2|| : 0.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.191054 | | 1 2 | 2 2 | 73 | | -0.311558 | | 1 2 | 3 2 | 74 | | -0.377856 | | 1 2 | 6 2 | 77 | | -0.164925 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.781951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.112114 Printed all double excitations greater than 0.165621 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= 0.473484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146755 3.993405 2 0.473636 12.888281 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= 0.473636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146754 3.993387 2 0.473636 12.888280 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 -459.845779388825918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3938 % Double Excitation Contribution : 13.6062 % ||T1||/||T2|| : 2.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.912278 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.288788 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.087871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.185897 Printed all double excitations greater than 0.073773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0855 % Double Excitation Contribution : 13.9145 % ||T1||/||T2|| : 2.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.200877 | | 1 2 | 2 2 | 73 | | 0.870805 | | 1 2 | 3 2 | 74 | | -0.223698 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.187780 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.081202 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.218590 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.082177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185564 Printed all double excitations greater than 0.074604 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148113 4.030358 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148108 4.030229 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.171306801014111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8482 % Double Excitation Contribution : 13.1518 % ||T1||/||T2|| : 2.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.914854 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.282265 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.086809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186385 Printed all double excitations greater than 0.072531 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.523931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1341413422 3.6501716001 2 0.4548358305 12.3767125366 3 0.4875241671 13.2662074221 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.185273652851663 @@ 2 2 -459.864579164501777 @@ 2 3 -459.831890827936206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9025 % Double Excitation Contribution (+/-): 0.1753 % / 2.9223 % ||T1||/||T2|| : 5.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962372 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.130736 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7947 % Double Excitation Contribution (+/-): 1.0345 % / 10.1708 % ||T1||/||T2|| : 2.8150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.258513 | | 1 2 | 2 2 | 73 | | 0.813792 | | 1 2 | 3 2 | 74 | | -0.372185 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.260222 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.080325 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.127992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188462 Printed all double excitations greater than 0.066949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4508 % Double Excitation Contribution (+/-): 0.5495 % / 34.9998 % ||T1||/||T2|| : 1.3465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.175672 | | 1 2 | 2 2 | 73 | | 0.689457 | | 1 2 | 6 2 | 77 | | 0.296335 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.557707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.160562 Printed all double excitations greater than 0.119246 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= 0.487524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134273 3.653764 2 0.455118 12.384391 3 0.488296 13.287219 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= 0.488296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134272 3.653733 2 0.455115 12.384317 3 0.488283 13.286858 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.831131930076481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9179 % Double Excitation Contribution (+/-): 0.1747 % / 2.9074 % ||T1||/||T2|| : 5.6076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962474 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.130266 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1990 % Double Excitation Contribution (+/-): 1.0116 % / 9.7895 % ||T1||/||T2|| : 2.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.255295 | | 1 2 | 2 2 | 73 | | 0.817073 | | 1 2 | 3 2 | 74 | | -0.372354 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.253954 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.079308 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.126946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188890 Printed all double excitations greater than 0.065730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4669 % Double Excitation Contribution (+/-): 0.5716 % / 35.9615 % ||T1||/||T2|| : 1.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.180479 | | 1 2 | 2 2 | 73 | | 0.680747 | | 1 2 | 6 2 | 77 | | 0.299180 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.565368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.159332 Printed all double excitations greater than 0.120885 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= 0.455115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134385 3.656795 2 0.455356 12.390872 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= 0.455356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134385 3.656791 2 0.455356 12.390875 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.864058704275180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9315 % Double Excitation Contribution (+/-): 0.1742 % / 2.8943 % ||T1||/||T2|| : 5.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962562 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.129866 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5451 % Double Excitation Contribution (+/-): 0.9918 % / 9.4632 % ||T1||/||T2|| : 2.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.252452 | | 1 2 | 2 2 | 73 | | 0.819757 | | 1 2 | 3 2 | 74 | | -0.372758 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.248492 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.078426 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.126011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189256 Printed all double excitations greater than 0.064668 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135402 3.684476 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135401 3.684461 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 -460.184013534419933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0408 % Double Excitation Contribution (+/-): 0.1703 % / 2.7889 % ||T1||/||T2|| : 5.7265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.963261 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.126603 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.034405 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.539395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1464456121 3.9849878171 2 0.4734596920 12.8834935878 3 0.5300753497 14.4240840022 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.172969382904512 @@ 3 2 -459.845955302983839 @@ 3 3 -459.789339645269649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2812 % Double Excitation Contribution : 13.7188 % ||T1||/||T2|| : 2.5078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.911636 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.290399 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.088125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185775 Printed all double excitations greater than 0.074078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8122 % Double Excitation Contribution : 14.1878 % ||T1||/||T2|| : 2.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.202600 | | 1 3 | 2 2 | 81 | | 0.869021 | | 1 3 | 3 2 | 82 | | -0.223302 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.191713 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.081202 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.082508 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.220723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185270 Printed all double excitations greater than 0.075333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7880 % Double Excitation Contribution : 69.2120 % ||T1||/||T2|| : 0.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.192360 | | 1 3 | 2 2 | 81 | | -0.311638 | | 1 3 | 3 2 | 82 | | -0.368508 | | 1 3 | 6 2 | 85 | | -0.165418 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.785707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.110974 Printed all double excitations greater than 0.166388 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= 0.530075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146491 3.986215 2 0.473483 12.884139 3 0.530281 14.429692 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= 0.530281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146490 3.986191 2 0.473484 12.884145 3 0.530277 14.429569 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.789138069378964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2973 % Double Excitation Contribution : 13.7027 % ||T1||/||T2|| : 2.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.911729 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.290166 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.088094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185793 Printed all double excitations greater than 0.074034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8517 % Double Excitation Contribution : 14.1483 % ||T1||/||T2|| : 2.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.202355 | | 1 3 | 2 2 | 81 | | 0.869277 | | 1 3 | 3 2 | 82 | | -0.223377 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.191155 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.081196 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.082454 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.220424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185312 Printed all double excitations greater than 0.075228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4240 % Double Excitation Contribution : 68.5760 % ||T1||/||T2|| : 0.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.191054 | | 1 3 | 2 2 | 81 | | -0.311558 | | 1 3 | 3 2 | 82 | | -0.377856 | | 1 3 | 6 2 | 85 | | -0.164925 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.781951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.112114 Printed all double excitations greater than 0.165621 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= 0.473484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146755 3.993405 2 0.473636 12.888281 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= 0.473636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146754 3.993387 2 0.473636 12.888280 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 -459.845779388825918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3938 % Double Excitation Contribution : 13.6062 % ||T1||/||T2|| : 2.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.912278 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.288788 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.087871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.185897 Printed all double excitations greater than 0.073773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0855 % Double Excitation Contribution : 13.9145 % ||T1||/||T2|| : 2.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.200877 | | 1 3 | 2 2 | 81 | | 0.870805 | | 1 3 | 3 2 | 82 | | -0.223698 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.187780 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.081202 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.082177 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.218590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185564 Printed all double excitations greater than 0.074604 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148113 4.030358 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148108 4.030229 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.171306801014111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8482 % Double Excitation Contribution : 13.1518 % ||T1||/||T2|| : 2.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.914854 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.282265 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.086809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186385 Printed all double excitations greater than 0.072531 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.523931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1341413422 3.6501716001 2 0.4548358305 12.3767125366 3 0.4875241671 13.2662074221 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.185273652851663 @@ 3 2 -459.864579164501777 @@ 3 3 -459.831890827936206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9025 % Double Excitation Contribution (+/-): 0.1753 % / 2.9223 % ||T1||/||T2|| : 5.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962372 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.130736 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7947 % Double Excitation Contribution (+/-): 1.0345 % / 10.1708 % ||T1||/||T2|| : 2.8150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.258513 | | 1 3 | 2 2 | 81 | | 0.813792 | | 1 3 | 3 2 | 82 | | -0.372185 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.260222 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.080325 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.127992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188462 Printed all double excitations greater than 0.066949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4508 % Double Excitation Contribution (+/-): 0.5495 % / 34.9998 % ||T1||/||T2|| : 1.3465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.175672 | | 1 3 | 2 2 | 81 | | 0.689457 | | 1 3 | 6 2 | 85 | | 0.296335 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.557707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.160562 Printed all double excitations greater than 0.119246 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= 0.487524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134273 3.653764 2 0.455118 12.384391 3 0.488296 13.287219 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= 0.488296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134272 3.653733 2 0.455115 12.384317 3 0.488283 13.286858 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.831131930076481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9179 % Double Excitation Contribution (+/-): 0.1747 % / 2.9074 % ||T1||/||T2|| : 5.6076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962474 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.130266 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1990 % Double Excitation Contribution (+/-): 1.0116 % / 9.7895 % ||T1||/||T2|| : 2.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.255295 | | 1 3 | 2 2 | 81 | | 0.817073 | | 1 3 | 3 2 | 82 | | -0.372354 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.253954 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.079308 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.126946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188890 Printed all double excitations greater than 0.065730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4669 % Double Excitation Contribution (+/-): 0.5716 % / 35.9615 % ||T1||/||T2|| : 1.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.180479 | | 1 3 | 2 2 | 81 | | 0.680747 | | 1 3 | 6 2 | 85 | | 0.299180 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.565368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.159332 Printed all double excitations greater than 0.120885 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= 0.455115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134385 3.656795 2 0.455356 12.390872 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= 0.455356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134385 3.656791 2 0.455356 12.390875 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.864058704275180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9315 % Double Excitation Contribution (+/-): 0.1742 % / 2.8943 % ||T1||/||T2|| : 5.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962562 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.129866 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5451 % Double Excitation Contribution (+/-): 0.9918 % / 9.4632 % ||T1||/||T2|| : 2.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.252452 | | 1 3 | 2 2 | 81 | | 0.819757 | | 1 3 | 3 2 | 82 | | -0.372758 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.248492 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.078426 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.126011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189256 Printed all double excitations greater than 0.064668 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135402 3.684476 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135401 3.684461 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 -460.184013534419933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0408 % Double Excitation Contribution (+/-): 0.1703 % / 2.7889 % ||T1||/||T2|| : 5.7265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.963261 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.126603 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.034405 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.633080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5149925045 14.0136589043 2 0.5881784218 16.0051490185 3 0.5891113707 16.0305358506 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.804422490551815 @@ 4 2 -459.731236573258172 @@ 4 3 -459.730303624315411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5504 % Double Excitation Contribution : 99.4496 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.037290 | | 2 3 | 2 2 | 52 | | 0.034991 | | 3 2 | 1 2 | 31 | | -0.037290 | | 3 2 | 2 2 | 32 | | 0.034991 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.941468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.014838 Printed all double excitations greater than 0.199449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8404 % Double Excitation Contribution : 6.1596 % ||T1||/||T2|| : 3.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675968 | | 3 2 | 1 2 | 31 | | 0.675968 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057801 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.071601 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071601 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193742 Printed all double excitations greater than 0.049637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1833 % Double Excitation Contribution : 5.8167 % ||T1||/||T2|| : 4.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.673438 | | 3 2 | 1 2 | 31 | | -0.673438 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.071117 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194096 Printed all double excitations greater than 0.048236 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= 0.589111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517658 14.086199 2 0.588229 16.006522 3 0.589146 16.031475 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.730269129530484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5869 % Double Excitation Contribution : 99.4131 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.039170 | | 2 3 | 2 2 | 52 | | 0.035500 | | 3 2 | 1 2 | 31 | | -0.039170 | | 3 2 | 2 2 | 32 | | 0.035500 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.940625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.015321 Printed all double excitations greater than 0.199412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8561 % Double Excitation Contribution : 6.1439 % ||T1||/||T2|| : 3.9085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.676006 | | 3 2 | 1 2 | 31 | | 0.676006 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057699 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.071260 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071260 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193759 Printed all double excitations greater than 0.049574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2092 % Double Excitation Contribution : 5.7908 % ||T1||/||T2|| : 4.0334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.673523 | | 3 2 | 1 2 | 31 | | -0.673523 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.070750 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.070750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194123 Printed all double excitations greater than 0.048128 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= 0.588229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517710 14.087619 2 0.588229 16.006535 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.731185637658029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5874 % Double Excitation Contribution : 99.4126 % ||T1||/||T2|| : 0.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.039207 | | 2 3 | 2 2 | 52 | | 0.035494 | | 3 2 | 1 2 | 31 | | -0.039207 | | 3 2 | 2 2 | 32 | | 0.035494 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.940622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.015328 Printed all double excitations greater than 0.199412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8559 % Double Excitation Contribution : 6.1441 % ||T1||/||T2|| : 3.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.676005 | | 3 2 | 1 2 | 31 | | 0.676005 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057698 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.071261 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071261 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193759 Printed all double excitations greater than 0.049575 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521697 14.196103 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521480 14.190202 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521492 14.190524 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.797922803241363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6524 % Double Excitation Contribution : 99.3476 % ||T1||/||T2|| : 0.0810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.042205 | | 2 3 | 2 2 | 52 | | 0.036555 | | 3 2 | 1 2 | 31 | | -0.042205 | | 3 2 | 2 2 | 32 | | 0.036555 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.939359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.016154 Printed all double excitations greater than 0.199347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.594300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4654042768 12.6642945902 2 0.5697621308 15.5040162485 3 0.5913978789 16.0927549050 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.854010718172390 @@ 4 2 -459.749652864253505 @@ 4 3 -459.728017116068997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9208 % Double Excitation Contribution (+/-): 0.2530 % / 98.8263 % ||T1||/||T2|| : 0.0964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.045380 | | 2 3 | 2 2 | 52 | | -0.046470 | | 3 2 | 1 2 | 31 | | -0.045380 | | 3 2 | 2 2 | 32 | | 0.046470 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.939023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.019191 Printed all double excitations greater than 0.199077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5176 % Double Excitation Contribution (+/-): 0.2593 % / 1.2232 % ||T1||/||T2|| : 8.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687862 | | 3 2 | 1 2 | 31 | | 0.687862 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.036398 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.036398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.2909 % / 1.5067 % ||T1||/||T2|| : 7.3913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689257 | | 3 2 | 1 2 | 31 | | -0.689257 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028071 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.037226 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.037226 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 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= 0.591398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465582 12.669127 2 0.569759 15.503930 3 0.591395 16.092667 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.728020346059054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9231 % Double Excitation Contribution (+/-): 0.2532 % / 98.8237 % ||T1||/||T2|| : 0.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.045492 | | 2 3 | 2 2 | 52 | | -0.046483 | | 3 2 | 1 2 | 31 | | -0.045492 | | 3 2 | 2 2 | 32 | | 0.046483 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.938966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.019216 Printed all double excitations greater than 0.199075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5176 % Double Excitation Contribution (+/-): 0.2593 % / 1.2232 % ||T1||/||T2|| : 8.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687862 | | 3 2 | 1 2 | 31 | | 0.687862 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.036398 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.036398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.2909 % / 1.5067 % ||T1||/||T2|| : 7.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689257 | | 3 2 | 1 2 | 31 | | -0.689257 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028071 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.037226 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.037226 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 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= 0.569759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466890 12.704726 2 0.569774 15.504340 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.749640982391270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9440 % Double Excitation Contribution (+/-): 0.2544 % / 98.8016 % ||T1||/||T2|| : 0.0976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.046242 | | 2 3 | 2 2 | 52 | | -0.046841 | | 3 2 | 1 2 | 31 | | -0.046242 | | 3 2 | 2 2 | 32 | | 0.046841 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.938540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.019432 Printed all double excitations greater than 0.199054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5204 % Double Excitation Contribution (+/-): 0.2585 % / 1.2210 % ||T1||/||T2|| : 8.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687869 | | 3 2 | 1 2 | 31 | | 0.687869 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.036344 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.036344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024327 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472667 12.861933 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472362 12.853625 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472378 12.854062 Converged root to diff. -0.000016 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.847036902499838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0499 % Double Excitation Contribution (+/-): 0.2590 % / 98.6911 % ||T1||/||T2|| : 0.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.050232 | | 2 3 | 2 2 | 52 | | -0.048246 | | 3 2 | 1 2 | 31 | | -0.050232 | | 3 2 | 2 2 | 32 | | 0.048246 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.936689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.020493 Printed all double excitations greater than 0.198947 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0358039191 Total MP2 energy: -460.2878874699 Total CC2 energy: -460.2894368083 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3411021 | 9.28186 | 74863.267 | 96.98 | | ^1A1 | 2 | 0.5885702 | 16.01581 | 129176.219 | 96.34 | | ^1A1 | 3 | 0.6362681 | 17.31374 | 139644.715 | 95.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1679842 | 4.57108 | 36868.262 | 99.54 | | ^3A1 | 2 | 0.5410553 | 14.72286 | 118747.921 | 99.30 | | ^3A1 | 3 | 0.5462820 | 14.86509 | 119895.044 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1634648 | 4.44810 | 35876.374 | 94.95 | | ^1B1 | 2 | 0.4806490 | 13.07913 | 105490.269 | 94.68 | | ^1B1 | 3 | 0.5419137 | 14.74622 | 118936.319 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1448758 | 3.94227 | 31796.564 | 98.79 | | ^3B1 | 2 | 0.4664098 | 12.69166 | 102365.115 | 98.42 | | ^3B1 | 3 | 0.5249648 | 14.28502 | 115216.456 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1634648 | 4.44810 | 35876.374 | 94.95 | | ^1B2 | 2 | 0.4806490 | 13.07913 | 105490.269 | 94.68 | | ^1B2 | 3 | 0.5419137 | 14.74622 | 118936.319 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1448758 | 3.94227 | 31796.564 | 98.79 | | ^3B2 | 2 | 0.4664098 | 12.69166 | 102365.115 | 98.42 | | ^3B2 | 3 | 0.5249648 | 14.28502 | 115216.456 | 98.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5951588 | 16.19509 | 130622.252 | 96.86 | | ^1A2 | 2 | 0.5968109 | 16.24005 | 130984.853 | 96.98 | | ^1A2 | 3 | 0.6565006 | 17.86429 | 144085.234 | 97.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5749335 | 15.64474 | 126183.312 | 99.12 | | ^3A2 | 2 | 0.5988709 | 16.29611 | 131436.967 | 98.99 | | ^3A2 | 3 | 0.6294675 | 17.12868 | 138152.138 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9483346617 2 ^1A1 -459.7008666408 3 ^1A1 -459.6531686640 1 ^3A1 -460.1214526426 2 ^3A1 -459.7483814648 3 ^3A1 -459.7431547870 1 ^1B1 -460.1259720177 2 ^1B1 -459.8087877740 3 ^1B1 -459.7475230623 1 ^3B1 -460.1445610019 2 ^3B1 -459.8230270235 3 ^3B1 -459.7644720038 1 ^1B2 -460.1259720177 2 ^1B2 -459.8087877740 3 ^1B2 -459.7475230623 1 ^3B2 -460.1445610019 2 ^3B2 -459.8230270235 3 ^3B2 -459.7644720038 1 ^1A2 -459.6942780319 2 ^1A2 -459.6926259007 3 ^1A2 -459.6329361697 1 ^3A2 -459.7145033318 2 ^3A2 -459.6905659150 3 ^3A2 -459.6599693473 Total SCF energy: -460.0358039191 Total RSTAR energy: -460.2894368083 Total CCSD energy: -460.3090398981 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3391988 | 9.23007 | 74445.528 | 94.09 | | ^1A1 | 2 | 0.5613832 | 15.27601 | 123209.367 | 60.66 | | ^1A1 | 3 | 0.5829647 | 15.86328 | 127945.972 | 85.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1687181 | 4.59105 | 37029.345 | 99.38 | | ^3A1 | 2 | 0.5400369 | 14.69515 | 118524.403 | 98.79 | | ^3A1 | 3 | 0.5433216 | 14.78453 | 119245.315 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1550864 | 4.22012 | 34037.525 | 89.68 | | ^1B1 | 2 | 0.4796244 | 13.05124 | 105265.385 | 91.62 | | ^1B1 | 3 | 0.5393947 | 14.67768 | 118383.457 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1401341 | 3.81324 | 30755.882 | 97.69 | | ^3B1 | 2 | 0.4641818 | 12.63103 | 101876.125 | 97.22 | | ^3B1 | 3 | 0.5239309 | 14.25689 | 114989.547 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1550864 | 4.22012 | 34037.525 | 89.68 | | ^1B2 | 2 | 0.4796244 | 13.05124 | 105265.385 | 91.62 | | ^1B2 | 3 | 0.5393947 | 14.67768 | 118383.457 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1401341 | 3.81324 | 30755.882 | 97.69 | | ^3B2 | 2 | 0.4641818 | 12.63103 | 101876.125 | 97.22 | | ^3B2 | 3 | 0.5239309 | 14.25689 | 114989.547 | 98.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5898260 | 16.04998 | 129451.853 | 94.95 | | ^1A2 | 2 | 0.5911332 | 16.08555 | 129738.746 | 95.38 | | ^1A2 | 3 | 0.6330796 | 17.22697 | 138944.913 | 13.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5712750 | 15.54518 | 125380.364 | 98.84 | | ^3A2 | 2 | 0.5811430 | 15.81371 | 127546.142 | 46.55 | | ^3A2 | 3 | 0.5943001 | 16.17173 | 130433.796 | 97.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9698411123 2 ^1A1 -459.7476567121 3 ^1A1 -459.7260751493 1 ^3A1 -460.1403217851 2 ^3A1 -459.7690029758 3 ^3A1 -459.7657182592 1 ^1B1 -460.1539535201 2 ^1B1 -459.8294155074 3 ^1B1 -459.7696451746 1 ^3B1 -460.1689057885 2 ^3B1 -459.8448581123 3 ^3B1 -459.7851089674 1 ^1B2 -460.1539535201 2 ^1B2 -459.8294155074 3 ^1B2 -459.7696451746 1 ^3B2 -460.1689057885 2 ^3B2 -459.8448581123 3 ^3B2 -459.7851089674 1 ^1A2 -459.7192138513 2 ^1A2 -459.7179066702 3 ^1A2 -459.6759602875 1 ^3A2 -459.7377649208 2 ^3A2 -459.7278969112 3 ^3A2 -459.7147397888 Total SCF energy: -460.0358039191 Total RSTAR energy: -460.3090398981 Total CC3 energy: -460.3194149950 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3342471 | 9.09533 | 73358.753 | 92.83 | | ^1A1 | 2 | 0.5147400 | 14.00679 | 112972.361 | 36.34 | | ^1A1 | 3 | 0.5739340 | 15.61754 | 125963.943 | 79.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1706111 | 4.64256 | 37444.806 | 99.31 | | ^3A1 | 2 | 0.5379321 | 14.63788 | 118062.445 | 98.08 | | ^3A1 | 3 | 0.5420614 | 14.75024 | 118968.726 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1481082 | 4.03023 | 32505.991 | 86.85 | | ^1B1 | 2 | 0.4736356 | 12.88828 | 103950.999 | 86.09 | | ^1B1 | 3 | 0.5302769 | 14.42957 | 116382.332 | 31.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1354015 | 3.68446 | 29717.185 | 97.04 | | ^3B1 | 2 | 0.4553563 | 12.39087 | 99939.153 | 89.55 | | ^3B1 | 3 | 0.4882831 | 13.28686 | 107165.745 | 63.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1481082 | 4.03023 | 32505.991 | 86.85 | | ^1B2 | 2 | 0.4736356 | 12.88828 | 103950.999 | 86.09 | | ^1B2 | 3 | 0.5302769 | 14.42957 | 116382.332 | 31.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1354015 | 3.68446 | 29717.185 | 97.04 | | ^3B2 | 2 | 0.4553563 | 12.39087 | 99939.153 | 89.55 | | ^3B2 | 3 | 0.4882831 | 13.28686 | 107165.745 | 63.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5214922 | 14.19052 | 114454.305 | 0.65 | | ^1A2 | 2 | 0.5882294 | 16.00654 | 129101.420 | 93.86 | | ^1A2 | 3 | 0.5891459 | 16.03147 | 129302.570 | 94.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4723781 | 12.85406 | 103675.007 | 1.05 | | ^3A2 | 2 | 0.5697740 | 15.50434 | 125050.940 | 98.52 | | ^3A2 | 3 | 0.5913946 | 16.09267 | 129796.121 | 98.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9851679194 2 ^1A1 -459.8046750390 3 ^1A1 -459.7454810347 1 ^3A1 -460.1488039051 2 ^3A1 -459.7814829105 3 ^3A1 -459.7773535892 1 ^1B1 -460.1713068010 2 ^1B1 -459.8457793888 3 ^1B1 -459.7891380694 1 ^3B1 -460.1840135344 2 ^3B1 -459.8640587043 3 ^3B1 -459.8311319301 1 ^1B2 -460.1713068010 2 ^1B2 -459.8457793888 3 ^1B2 -459.7891380694 1 ^3B2 -460.1840135344 2 ^3B2 -459.8640587043 3 ^3B2 -459.8311319301 1 ^1A2 -459.7979228032 2 ^1A2 -459.7311856377 3 ^1A2 -459.7302691295 1 ^3A2 -459.8470369025 2 ^3A2 -459.7496409824 3 ^3A2 -459.7280203461 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6973.386 1765.128 Date and time (Linux) : Thu Jan 16 10:41:29 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 56 minutes 14 seconds Total wall time used in DALTON: 29 minutes 25 seconds Date and time (Linux) : Thu Jan 16 10:41:29 2020 Host name : nazare094.cluster