************************************************************************ *************** 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 08:09:55 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.07843720 Isotope 1 1 : 0.00000000 0.00000000 -2.72156280 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 -2.7215627969 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.150621 0.000000 1.000000 0.000000 IC 2.150621 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 234992.18 MHz ( 7.838495 cm-1) @ Nuclear repulsion energy : 6.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -1.38813034 -3.52827518 -11.76905917 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 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 -104.884288 -10.685276 -8.072520 -2.445829 -0.685549 -0.301842 -0.222224 -0.158249 -0.020371 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 08:09:55 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 -Implicit frozen core calculation -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 -460.008152154 1.01D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003797 @ MULPOP H 0.06; Cl -0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.065771017 2.08D-01 -5.76D-02 5 2 2 0 Virial theorem: -V/T = 2.000109 @ MULPOP H 0.15; Cl -0.15; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.069875531 5.87D-02 -4.10D-03 5 2 2 0 Virial theorem: -V/T = 2.000836 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.070306954 1.49D-02 -4.31D-04 5 2 2 0 Virial theorem: -V/T = 2.000628 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.070348562 2.93D-03 -4.16D-05 5 2 2 0 Virial theorem: -V/T = 2.000651 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.070350011 6.89D-04 -1.45D-06 5 2 2 0 Virial theorem: -V/T = 2.000655 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.070350062 6.93D-05 -5.09D-08 5 2 2 0 Virial theorem: -V/T = 2.000657 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.070350063 1.02D-05 -6.60D-10 5 2 2 0 Virial theorem: -V/T = 2.000657 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.070350063 9.76D-07 -1.21D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.070350062543 9.76D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85541632 -10.57369917 -8.04210206 -1.08307698 -0.57805513 0.09222506 0.51581971 0.72131630 0.84043951 0.98464993 1.19374136 2.15810511 3.18757071 2 B1 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996 3 B2 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996 4 A2 0.98464993 E(LUMO) : 0.09222506 au (symmetry 1) - E(HOMO) : -0.46725152 au (symmetry 2) ------------------------------------------ gap : 0.55947658 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.070350062543 @ Nuclear repulsion: 6.071428571429 @ Electronic energy: -466.141778633971 @ Final gradient norm: 0.000000975550 Date and time (Linux) : Thu Jan 16 08:09:55 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 0.0006 -0.2125 -0.6067 -0.4643 1.8791 2 H :s 0.0000 0.0006 -0.0006 0.0852 0.1484 -0.9499 -2.1108 3 H :pz -0.0000 -0.0002 0.0003 -0.0208 -0.0351 0.0050 0.0123 4 Cl :s -1.0000 -0.0000 -0.0000 0.0005 -0.0016 -0.0119 0.0060 5 Cl :s -0.0001 1.0013 -0.0045 0.0061 -0.0040 -0.0664 0.0319 6 Cl :s -0.0008 0.0085 0.0025 -0.9416 0.2300 0.1448 0.0373 7 Cl :s -0.0002 0.0014 -0.0007 0.0020 0.0989 0.6033 0.1275 8 Cl :pz 0.0000 -0.0051 -1.0001 -0.0030 -0.0064 0.0081 -0.0116 9 Cl :pz -0.0000 -0.0011 -0.0000 0.0525 0.7468 -0.5111 0.1170 10 Cl :pz 0.0000 0.0011 0.0011 -0.0143 -0.0595 -0.4906 0.0399 11 Cl :dxx 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768 12 Cl :dyy 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768 13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0079 -0.0366 -0.0428 0.2148 Orbital 8 9 10 11 12 13 1 H :s -0.0334 0.4238 -0.0000 1.2343 0.7087 0.1807 2 H :s 0.1036 -1.3944 0.0000 -0.6425 0.2734 -0.3842 3 H :pz 0.1183 -0.1965 0.0000 -0.2362 1.2744 0.1807 4 Cl :s -0.1083 -0.1597 0.0000 0.0618 0.0529 0.0050 5 Cl :s -0.6950 -1.0358 0.0000 0.4014 0.3139 0.6575 6 Cl :s -1.6968 -2.3820 0.0000 0.9100 0.3779 3.7346 7 Cl :s 2.4125 3.9101 -0.0000 -1.4066 -1.4432 0.2252 8 Cl :pz -0.1404 0.1252 -0.0000 -0.0929 0.0403 0.0245 9 Cl :pz -1.3401 1.1004 -0.0000 -0.7364 0.5626 0.1984 10 Cl :pz 1.5826 -1.7166 0.0000 1.0699 0.3050 -0.2566 11 Cl :dxx -0.1553 -0.1135 -0.5000 0.3063 0.2938 -1.0347 12 Cl :dyy -0.1553 -0.1135 0.5000 0.3063 0.2938 -1.0347 13 Cl :dzz -0.1407 -0.3152 0.0000 -0.3942 -0.3759 -1.0833 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0000 -0.0179 0.0393 -0.3072 0.9885 2 Cl :px -0.9999 0.0009 -0.1909 -0.0155 0.0244 3 Cl :px 0.0029 -0.9706 -1.8107 -0.0993 0.1220 4 Cl :px -0.0009 -0.0305 2.0532 0.1857 -0.3134 5 Cl :dxz 0.0002 0.0123 -0.0335 0.8987 0.4747 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0000 -0.0179 0.0393 -0.3072 0.9885 2 Cl :py -0.9999 0.0009 -0.1909 -0.0155 0.0244 3 Cl :py 0.0029 -0.9706 -1.8107 -0.0993 0.1220 4 Cl :py -0.0009 -0.0305 2.0532 0.1857 -0.3134 5 Cl :dyz 0.0002 0.0123 -0.0335 0.8987 0.4747 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:09:55 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8554 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5737 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0421 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0389 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0389 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.2202498957909711 Iter. 1: Coupled cluster CC2 energy : -460.2202405431384022 Iter. 2: Coupled cluster CC2 energy : -460.2207849764824346 Iter. 3: Coupled cluster CC2 energy : -460.2208361520313815 Iter. 4: Coupled cluster CC2 energy : -460.2208357743464262 Iter. 5: Coupled cluster CC2 energy : -460.2208357406891537 Iter. 6: Coupled cluster CC2 energy : -460.2208357563834511 Iter. 7: Coupled cluster CC2 energy : -460.2208357501324940 CC2 energy converged to within 0.10D-07 is -460.220835750132 Final 2-norm of the CC vector function: 1.94865767D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0703500625 Total MP2 energy: -460.2202498958 Total CC2 energy: -460.2208357501 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.303 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4279455550 11.6449909185 2 0.7710285662 20.9807545513 3 0.8048857940 21.9020565870 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.792890195116854 @@ 1 2 -459.449807183949417 @@ 1 3 -459.415949956083296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6771 % Double Excitation Contribution : 2.3229 % ||T1||/||T2|| : 6.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.976846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.034497 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.037100 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.059142 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.039656 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.036724 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.036724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0288 % Double Excitation Contribution : 8.9712 % ||T1||/||T2|| : 3.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.922301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.113246 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.090451 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.083389 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.060616 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067434 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067434 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067435 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.060619 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190818 Printed all double excitations greater than 0.059904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9203 % Double Excitation Contribution : 3.0797 % ||T1||/||T2|| : 5.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.945734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.037890 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.091651 | | 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.038169 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.049948 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.036308 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.036308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776724431 7.5558515348 2 0.6945026880 18.8983794773 3 0.7050453574 19.1852601062 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.943163306992687 @@ 1 2 -459.526333062158415 @@ 1 3 -459.515790392711153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5968 % Double Excitation Contribution (+/-): 0.1056 % / 0.2976 % ||T1||/||T2|| : 15.7166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.970129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.017125 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.018249 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.013371 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.016150 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.016150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199596 Printed all double excitations greater than 0.012700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3396 % Double Excitation Contribution (+/-): 0.0791 % / 0.5814 % ||T1||/||T2|| : 12.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.613627 | | 1 1 | 2 2 | 10 | | 0.688601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.018254 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.016796 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.017350 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.017350 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.017350 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.017350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0967 % Double Excitation Contribution (+/-): 0.1446 % / 0.7587 % ||T1||/||T2|| : 10.4742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.611868 | | 1 1 | 2 2 | 10 | | 0.659110 | | 2 2 | 1 1 | 17 | | 0.202065 | | 3 3 | 1 1 | 20 | | 0.202065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.023439 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.019127 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.032469 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.019223 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.019223 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.019504 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.019504 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.019504 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.019504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378571225 6.4724215471 2 0.6467380955 17.5986387994 3 0.8213409429 22.3498239637 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.982978627643377 @@ 2 2 -459.574097654650132 @@ 2 3 -459.399494807265512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.104359 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.040471 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.038318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9350 % Double Excitation Contribution : 4.0650 % ||T1||/||T2|| : 4.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.054322 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.112893 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.057986 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.042309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8398 % Double Excitation Contribution : 2.1602 % ||T1||/||T2|| : 6.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.983917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.037105 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030492 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.033787 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.029708 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036340 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034039 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137207689 5.8156379569 2 0.6280698413 17.0906497622 3 0.7886247733 21.4595717043 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.007114981206030 @@ 2 2 -459.592765908837066 @@ 2 3 -459.432210976811064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1905 % Double Excitation Contribution (+/-): 0.1662 % / 0.6432 % ||T1||/||T2|| : 11.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.043969 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7617 % Double Excitation Contribution (+/-): 0.3600 % / 0.8783 % ||T1||/||T2|| : 8.9306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.974976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.023063 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.044601 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.053263 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.027742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4152 % Double Excitation Contribution (+/-): 0.1387 % / 0.4461 % ||T1||/||T2|| : 13.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.978190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.021993 | | 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016212 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.016158 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.016158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015295 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378571225 6.4724215471 2 0.6467380955 17.5986387994 3 0.8213409429 22.3498239637 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.982978627643377 @@ 3 2 -459.574097654650132 @@ 3 3 -459.399494807265512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.040471 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.104359 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.038318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9350 % Double Excitation Contribution : 4.0650 % ||T1||/||T2|| : 4.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.112893 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057986 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.054322 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.042309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8398 % Double Excitation Contribution : 2.1602 % ||T1||/||T2|| : 6.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.983917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.033787 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030492 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034039 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.037105 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.029708 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036340 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137207689 5.8156379569 2 0.6280698413 17.0906497622 3 0.7886247733 21.4595717043 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.007114981206030 @@ 3 2 -459.592765908837066 @@ 3 3 -459.432210976811064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1905 % Double Excitation Contribution (+/-): 0.1662 % / 0.6432 % ||T1||/||T2|| : 11.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982051 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.043969 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7617 % Double Excitation Contribution (+/-): 0.3600 % / 0.8783 % ||T1||/||T2|| : 8.9306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.974976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.044601 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.053263 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027742 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.023063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4152 % Double Excitation Contribution (+/-): 0.1387 % / 0.4461 % ||T1||/||T2|| : 13.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.978190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016212 | | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.016158 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.021993 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.016158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8520542417 23.1855753377 2 0.8531596529 23.2156551079 3 0.9430975231 25.6629890495 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.368781508467748 @@ 4 2 -459.367676097218350 @@ 4 3 -459.277738226995609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5078 % Double Excitation Contribution : 1.4922 % ||T1||/||T2|| : 8.1250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701279 | | 3 2 | 1 1 | 3 | | 0.701279 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030657 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030657 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030657 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4545 % Double Excitation Contribution : 1.5455 % ||T1||/||T2|| : 7.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701201 | | 3 2 | 1 1 | 3 | | 0.701201 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030656 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030656 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.027967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3080 % Double Excitation Contribution : 1.6920 % ||T1||/||T2|| : 7.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.700011 | | 3 2 | 2 1 | 4 | | 0.700011 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.032278 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032278 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032278 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.032278 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.027985 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.027985 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.027985 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.027985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026016 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8136835866 22.1414567004 2 0.8551281639 23.2692210164 3 0.9046618153 24.6171002365 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.407152163530668 @@ 4 2 -459.365707586242650 @@ 4 3 -459.316173934822928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6231 % Double Excitation Contribution (+/-): 0.0914 % / 0.2855 % ||T1||/||T2|| : 16.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703966 | | 3 2 | 1 1 | 3 | | 0.703966 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014255 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5495 % Double Excitation Contribution (+/-): 0.0859 % / 0.3646 % ||T1||/||T2|| : 14.8655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704999 | | 3 2 | 1 1 | 3 | | -0.704999 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.014091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5977 % Double Excitation Contribution (+/-): 0.0900 % / 0.3123 % ||T1||/||T2|| : 15.7351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700761 | | 3 2 | 2 1 | 4 | | 0.700761 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.015342 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.015342 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.013636 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.013636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012685 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2208357501324940 Iter. 1: Coupled cluster CCSD energy : -460.2338844433392637 Iter. 2: Coupled cluster CCSD energy : -460.2374541582486245 Iter. 3: Coupled cluster CCSD energy : -460.2376940815058788 Iter. 4: Coupled cluster CCSD energy : -460.2376947356980850 Iter. 5: Coupled cluster CCSD energy : -460.2376832594036387 Iter. 6: Coupled cluster CCSD energy : -460.2376842326010546 Iter. 7: Coupled cluster CCSD energy : -460.2376841215837544 Iter. 8: Coupled cluster CCSD energy : -460.2376840519812049 Iter. 9: Coupled cluster CCSD energy : -460.2376840622500254 Iter. 10: Coupled cluster CCSD energy : -460.2376840693864892 CCSD energy converged to within 0.10D-07 is -460.237684069386 Final 2-norm of the CC vector function: 2.80465346D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2208357501 Total CCSD energy: -460.2376840694 +--------------------------------------------+ ! 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: 551 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 0.4252782393 11.5724095646 2 0.6777505693 18.4425311411 3 0.7923551448 21.5610802752 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.812405830127886 @@ 1 2 -459.559933500037744 @@ 1 3 -459.445328924610521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9038 % Double Excitation Contribution : 4.0962 % ||T1||/||T2|| : 4.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.043171 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.044081 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.103876 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054149 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.041318 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.041318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8034 % Double Excitation Contribution : 36.1966 % ||T1||/||T2|| : 1.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.761969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.131233 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.230830 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.172341 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.259360 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.259362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9030 Printed all single excitations greater than 0.159754 Printed all double excitations greater than 0.120327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8278 % Double Excitation Contribution : 32.1722 % ||T1||/||T2|| : 1.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.191944 | | 1 1 | 2 2 | 10 | | 0.765154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.164115 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.226259 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.287367 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.287294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.164715 Printed all double excitations greater than 0.113441 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.2780494207 7.5661096159 2 0.6696304081 18.2215703146 3 0.6990360014 19.0217372111 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.959634648690155 @@ 1 2 -459.568053661245699 @@ 1 3 -459.538648067971735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4238 % Double Excitation Contribution (+/-): 0.1092 % / 0.4670 % ||T1||/||T2|| : 13.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020824 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023788 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019552 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9125 % Double Excitation Contribution (+/-): 0.1001 % / 2.9874 % ||T1||/||T2|| : 5.6026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.059896 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.039900 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.037856 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.037856 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.042014 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.048175 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.048175 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.042014 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.048175 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.048175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8953 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0577 % Double Excitation Contribution (+/-): 0.1398 % / 0.8025 % ||T1||/||T2|| : 10.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.955728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023802 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.039031 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019767 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.2307981816 6.2803379957 2 0.6384184772 17.3722504701 3 0.7426609724 20.2088330566 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.006885887742328 @@ 2 2 -459.599265592176891 @@ 2 3 -459.495023097026888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4936 % Double Excitation Contribution : 6.5064 % ||T1||/||T2|| : 3.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.956844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.175106 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.067738 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.055853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193384 Printed all double excitations greater than 0.051015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4957 % Double Excitation Contribution : 7.5043 % ||T1||/||T2|| : 3.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.948336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.061123 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057234 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072908 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.162672 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.076227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2240 % Double Excitation Contribution : 91.7760 % ||T1||/||T2|| : 0.2993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.172968 | | 1 2 | 2 1 | 8 | | -0.106018 | | 1 2 | 3 1 | 9 | | -0.143782 | | 1 2 | 6 1 | 12 | | 0.125052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.895155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.057355 Printed all double excitations greater than 0.191600 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.2101094034 5.7173677015 2 0.6221607736 16.9298558521 3 0.6901365613 18.7795711262 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.027574666004853 @@ 2 2 -459.615523295739649 @@ 2 3 -459.547547508112359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5971 % Double Excitation Contribution (+/-): 0.1359 % / 1.2671 % ||T1||/||T2|| : 8.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.074094 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027387 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8726 % Double Excitation Contribution (+/-): 0.3486 % / 1.7788 % ||T1||/||T2|| : 6.7828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.968150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.039954 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.043905 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.084647 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.033874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9548 % Double Excitation Contribution (+/-): 1.6514 % / 77.3938 % ||T1||/||T2|| : 0.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.234593 | | 1 2 | 2 1 | 8 | | -0.177592 | | 1 2 | 3 1 | 9 | | -0.215032 | | 1 2 | 6 1 | 12 | | 0.246873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.823853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.091553 Printed all double excitations greater than 0.177815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.2307981816 6.2803379957 2 0.6384184772 17.3722504701 3 0.7426609724 20.2088330566 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.006885887742328 @@ 3 2 -459.599265592176891 @@ 3 3 -459.495023097026888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4936 % Double Excitation Contribution : 6.5064 % ||T1||/||T2|| : 3.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.956844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.067738 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.175106 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.055853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193384 Printed all double excitations greater than 0.051015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4957 % Double Excitation Contribution : 7.5043 % ||T1||/||T2|| : 3.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.948336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.162672 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.076227 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.057234 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.061123 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2240 % Double Excitation Contribution : 91.7760 % ||T1||/||T2|| : 0.2993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.172968 | | 1 3 | 2 1 | 9 | | -0.106018 | | 1 3 | 3 1 | 10 | | -0.143782 | | 1 3 | 6 1 | 13 | | 0.125052 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.895155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.057355 Printed all double excitations greater than 0.191600 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.2101094034 5.7173677015 2 0.6221607736 16.9298558521 3 0.6901365613 18.7795711262 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.027574666004853 @@ 3 2 -459.615523295739649 @@ 3 3 -459.547547508112302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5971 % Double Excitation Contribution (+/-): 0.1359 % / 1.2671 % ||T1||/||T2|| : 8.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978376 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.074094 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027387 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8726 % Double Excitation Contribution (+/-): 0.3486 % / 1.7788 % ||T1||/||T2|| : 6.7828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.968150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.043905 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.084647 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033874 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.039954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9548 % Double Excitation Contribution (+/-): 1.6514 % / 77.3938 % ||T1||/||T2|| : 0.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.234593 | | 1 3 | 2 1 | 9 | | -0.177592 | | 1 3 | 3 1 | 10 | | -0.215032 | | 1 3 | 6 1 | 13 | | 0.246873 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.823853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.091553 Printed all double excitations greater than 0.177815 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.7313133824 19.9000494268 2 0.8441965295 22.9717561142 3 0.8480473503 23.0765422769 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.506370686970797 @@ 4 2 -459.393487539839043 @@ 4 3 -459.389636719099542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2094 % Double Excitation Contribution : 98.7906 % ||T1||/||T2|| : 0.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.066448 | | 2 3 | 2 1 | 7 | | -0.040265 | | 3 2 | 1 1 | 3 | | -0.066448 | | 3 2 | 2 1 | 4 | | -0.040265 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.933907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.021995 Printed all double excitations greater than 0.198787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8617 % Double Excitation Contribution : 3.1383 % ||T1||/||T2|| : 5.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695727 | | 3 2 | 1 1 | 3 | | 0.695727 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038798 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038798 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038798 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6538 % Double Excitation Contribution : 3.3462 % ||T1||/||T2|| : 5.3744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694472 | | 3 2 | 1 1 | 3 | | 0.694472 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037128 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037128 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.071016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036585 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.6762274296 18.4010844000 2 0.8087881216 22.0082443201 3 0.8471063951 23.0509375825 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.561456639792311 @@ 4 2 -459.428895947830654 @@ 4 3 -459.390577674331951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5550 % Double Excitation Contribution (+/-): 0.3491 % / 97.0959 % ||T1||/||T2|| : 0.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.093977 | | 2 3 | 2 1 | 7 | | -0.062607 | | 3 2 | 1 1 | 3 | | 0.093977 | | 3 2 | 2 1 | 4 | | 0.062607 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.925899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.031969 Printed all double excitations greater than 0.197428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3091 % Double Excitation Contribution (+/-): 0.0998 % / 0.5910 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703275 | | 3 2 | 1 1 | 3 | | 0.703275 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018589 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0422 % Double Excitation Contribution (+/-): 0.1369 % / 0.8210 % ||T1||/||T2|| : 10.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703149 | | 3 2 | 1 1 | 3 | | -0.703149 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.025474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019574 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2376840693864892 Iter. 1: Coupled cluster CC3 energy : -460.2401337487167439 Iter. 2: Coupled cluster CC3 energy : -460.2403458394844620 Iter. 3: Coupled cluster CC3 energy : -460.2404353378255450 Iter. 4: Coupled cluster CC3 energy : -460.2404388028166409 Iter. 5: Coupled cluster CC3 energy : -460.2404367987505793 Iter. 6: Coupled cluster CC3 energy : -460.2404361858615971 Iter. 7: Coupled cluster CC3 energy : -460.2404360370626932 Iter. 8: Coupled cluster CC3 energy : -460.2404360508946297 Iter. 9: Coupled cluster CC3 energy : -460.2404360538407673 CC3 energy converged to within 0.10D-07 is -460.240436053841 Final 2-norm of the CC vector function: 1.12026916D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2376840694 Total CC3 energy: -460.2404360538 +--------------------------------------------+ ! 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: 551 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= 0.792355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4218010059 11.4777892315 2 0.6369967910 17.3335644200 3 0.6377591150 17.3543083104 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.818635047946543 @@ 1 2 -459.603439262854465 @@ 1 3 -459.602676938888862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3111 % Double Excitation Contribution : 4.6889 % ||T1||/||T2|| : 4.5085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049910 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046540 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.118347 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056902 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043330 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9275 % Double Excitation Contribution : 60.0725 % ||T1||/||T2|| : 0.8153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.596397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.269995 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.164252 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.417343 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.417003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8965 Printed all single excitations greater than 0.126376 Printed all double excitations greater than 0.155013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6360 % Double Excitation Contribution : 99.3640 % ||T1||/||T2|| : 0.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.040619 | | 2 2 | 2 1 | 18 | | 0.039047 | | 3 3 | 1 1 | 20 | | -0.040522 | | 3 3 | 2 1 | 21 | | -0.038976 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.647249 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.646731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 Printed all single excitations greater than 0.015950 Printed all double excitations greater than 0.199363 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= 0.637759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422094 11.485754 2 0.640563 17.430603 3 0.644399 17.534984 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= 0.644399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422084 11.485480 2 0.640424 17.426818 3 0.644139 17.527924 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= 0.644139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422084 11.485490 2 0.640428 17.426919 3 0.644148 17.528171 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.596287592307704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3492 % Double Excitation Contribution : 4.6508 % ||T1||/||T2|| : 4.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049395 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046395 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.117458 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056788 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043221 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.6445 % Double Excitation Contribution : 58.3555 % ||T1||/||T2|| : 0.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.609522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.269115 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.166307 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.406231 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.406234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8953 Printed all single excitations greater than 0.129065 Printed all double excitations greater than 0.152782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6848 % Double Excitation Contribution : 99.3152 % ||T1||/||T2|| : 0.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.042804 | | 2 2 | 2 1 | 18 | | 0.039738 | | 3 3 | 1 1 | 20 | | -0.042805 | | 3 3 | 2 1 | 21 | | -0.039739 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.645162 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.645166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.016550 Printed all double excitations greater than 0.199314 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= 0.640428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422089 11.485638 2 0.640499 17.428870 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.599936862963602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3494 % Double Excitation Contribution : 4.6506 % ||T1||/||T2|| : 4.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049392 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046394 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.117453 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056787 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043221 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.6582 % Double Excitation Contribution : 58.3418 % ||T1||/||T2|| : 0.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.609631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.269066 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.166302 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.406151 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.406154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8953 Printed all single excitations greater than 0.129086 Printed all double excitations greater than 0.152764 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422457 11.495636 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422456 11.495623 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.817979652236204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.048823 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046225 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.116286 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056630 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043082 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.699036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778519023 7.5607348664 2 0.6657831782 18.1168818626 3 0.6977369660 18.9863886605 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.962584151559270 @@ 1 2 -459.574652875638265 @@ 1 3 -459.542699087797132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3795 % Double Excitation Contribution (+/-): 0.1142 % / 0.5063 % ||T1||/||T2|| : 12.6550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022939 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025180 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020223 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2758 % Double Excitation Contribution (+/-): 0.1179 % / 3.6063 % ||T1||/||T2|| : 5.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069652 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.045416 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.041194 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.041194 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044021 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.052868 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.052868 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044021 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.052868 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.052868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8977 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9186 % Double Excitation Contribution (+/-): 0.1568 % / 0.9246 % ||T1||/||T2|| : 9.5642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.953899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026150 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 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= 0.697737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277852 7.560742 2 0.665783 18.116865 3 0.697737 18.986393 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.542698918931194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3795 % Double Excitation Contribution (+/-): 0.1142 % / 0.5063 % ||T1||/||T2|| : 12.6550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022939 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025180 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020223 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2757 % Double Excitation Contribution (+/-): 0.1179 % / 3.6063 % ||T1||/||T2|| : 5.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069652 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.045418 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.041195 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.041195 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044021 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.052868 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.052868 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044021 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.052868 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.052868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8977 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9187 % Double Excitation Contribution (+/-): 0.1568 % / 0.9245 % ||T1||/||T2|| : 9.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.953904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026150 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 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= 0.665783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277863 7.561024 2 0.665842 18.118492 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.574593712511216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3797 % Double Excitation Contribution (+/-): 0.1142 % / 0.5061 % ||T1||/||T2|| : 12.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022924 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025177 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020221 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2823 % Double Excitation Contribution (+/-): 0.1177 % / 3.6000 % ||T1||/||T2|| : 5.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.883509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069548 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.045370 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.041157 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.041157 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044001 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.052828 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.052828 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044001 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.052828 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.052828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8977 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038563 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278068 7.566616 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278068 7.566615 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 -459.962368062051837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3857 % Double Excitation Contribution (+/-): 0.1135 % / 0.5008 % ||T1||/||T2|| : 12.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022613 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.024993 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020135 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015675 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.742661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2264737305 6.1626636939 2 0.6345335637 17.2665365963 3 0.6859078800 18.6645028552 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.013962323348665 @@ 2 2 -459.605902490126596 @@ 2 3 -459.554528173844858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1186 % Double Excitation Contribution : 7.8814 % ||T1||/||T2|| : 3.4188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.949265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.202802 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.072076 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0025 % Double Excitation Contribution : 9.9975 % ||T1||/||T2|| : 3.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.933287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.101924 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.080189 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.198526 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.079262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4897 % Double Excitation Contribution : 91.5103 % ||T1||/||T2|| : 0.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.179300 | | 1 2 | 2 1 | 8 | | -0.175474 | | 1 2 | 3 1 | 9 | | -0.083418 | | 1 2 | 6 1 | 12 | | 0.109582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.906957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.058274 Printed all double excitations greater than 0.191322 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= 0.685908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226580 6.165568 2 0.634598 17.268288 3 0.687271 18.701585 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= 0.687271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226578 6.165508 2 0.634598 17.268293 3 0.687238 18.700704 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.553197819441152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1545 % Double Excitation Contribution : 7.8455 % ||T1||/||T2|| : 3.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.949466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.202078 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.072003 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0834 % Double Excitation Contribution : 9.9166 % ||T1||/||T2|| : 3.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.933795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.100491 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.080064 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.197498 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.079276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189825 Printed all double excitations greater than 0.062981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4121 % Double Excitation Contribution : 91.5879 % ||T1||/||T2|| : 0.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.179417 | | 1 2 | 2 1 | 8 | | -0.172587 | | 1 2 | 3 1 | 9 | | -0.083993 | | 1 2 | 6 1 | 12 | | 0.109934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.906922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.058007 Printed all double excitations greater than 0.191403 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= 0.634598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226672 6.168071 2 0.634659 17.269954 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.605776898106910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1866 % Double Excitation Contribution : 7.8134 % ||T1||/||T2|| : 3.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.949645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.201437 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071920 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1525 % Double Excitation Contribution : 9.8475 % ||T1||/||T2|| : 3.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.934215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.099280 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.079946 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.196566 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.079279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189897 Printed all double excitations greater than 0.062761 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227335 6.186093 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227334 6.186069 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.013102183301783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3915 % Double Excitation Contribution : 7.6085 % ||T1||/||T2|| : 3.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.950784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.197334 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071398 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.060366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192241 Printed all double excitations greater than 0.055167 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.690137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070949048 5.6353390222 2 0.6181754335 16.8214092306 3 0.6349662744 17.2783112533 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.033341149051182 @@ 2 2 -459.622260620323857 @@ 2 3 -459.605469779432440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3226 % Double Excitation Contribution (+/-): 0.1483 % / 1.5290 % ||T1||/||T2|| : 7.6562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.086373 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.030000 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4595 % Double Excitation Contribution (+/-): 0.6953 % / 4.8452 % ||T1||/||T2|| : 4.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.944042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.148884 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.067660 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.118887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194381 Printed all double excitations greater than 0.047077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7485 % Double Excitation Contribution (+/-): 0.7921 % / 59.4595 % ||T1||/||T2|| : 0.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.177626 | | 1 2 | 2 1 | 8 | | -0.541723 | | 1 2 | 6 1 | 12 | | 0.212283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.735625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.126093 Printed all double excitations greater than 0.155244 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= 0.634966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207168 5.637326 2 0.618309 16.825044 3 0.636171 17.311095 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= 0.636171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207167 5.637307 2 0.618309 16.825043 3 0.636147 17.310449 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.604288744308406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3297 % Double Excitation Contribution (+/-): 0.1480 % / 1.5222 % ||T1||/||T2|| : 7.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.086050 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029946 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8094 % Double Excitation Contribution (+/-): 0.6724 % / 4.5182 % ||T1||/||T2|| : 4.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.946495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.139955 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.066390 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6235 % Double Excitation Contribution (+/-): 0.8503 % / 61.5262 % ||T1||/||T2|| : 0.7766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.184772 | | 1 2 | 2 1 | 8 | | -0.517529 | | 1 2 | 6 1 | 12 | | 0.214587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.747754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.122676 Printed all double excitations greater than 0.157958 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= 0.618309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207179 5.637637 2 0.618350 16.826164 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.622085870919364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3314 % Double Excitation Contribution (+/-): 0.1480 % / 1.5206 % ||T1||/||T2|| : 7.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.085966 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029928 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9097 % Double Excitation Contribution (+/-): 0.6656 % / 4.4247 % ||T1||/||T2|| : 4.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.947177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.137329 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.066011 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045123 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207689 5.651492 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207688 5.651490 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.032747623514979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3748 % Double Excitation Contribution (+/-): 0.1460 % / 1.4792 % ||T1||/||T2|| : 7.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.084041 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029603 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.742661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2264737305 6.1626636939 2 0.6345335637 17.2665365963 3 0.6859078800 18.6645028552 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.013962323348665 @@ 3 2 -459.605902490126596 @@ 3 3 -459.554528173844858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1186 % Double Excitation Contribution : 7.8814 % ||T1||/||T2|| : 3.4188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.949265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.072076 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.202802 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0025 % Double Excitation Contribution : 9.9975 % ||T1||/||T2|| : 3.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.933287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.198526 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.079262 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.101924 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.080189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4897 % Double Excitation Contribution : 91.5103 % ||T1||/||T2|| : 0.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.179300 | | 1 3 | 2 1 | 9 | | -0.175474 | | 1 3 | 3 1 | 10 | | -0.083418 | | 1 3 | 6 1 | 13 | | 0.109582 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.906957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.058274 Printed all double excitations greater than 0.191322 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= 0.685908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226580 6.165568 2 0.634598 17.268288 3 0.687271 18.701585 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= 0.687271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226578 6.165508 2 0.634598 17.268293 3 0.687238 18.700704 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.553197819441152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1545 % Double Excitation Contribution : 7.8455 % ||T1||/||T2|| : 3.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.949466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.072003 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.202078 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0834 % Double Excitation Contribution : 9.9166 % ||T1||/||T2|| : 3.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.933795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.197498 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.079276 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.100491 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.080064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189825 Printed all double excitations greater than 0.062981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4121 % Double Excitation Contribution : 91.5879 % ||T1||/||T2|| : 0.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.179417 | | 1 3 | 2 1 | 9 | | -0.172587 | | 1 3 | 3 1 | 10 | | -0.083993 | | 1 3 | 6 1 | 13 | | 0.109934 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.906922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.058007 Printed all double excitations greater than 0.191403 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= 0.634598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226672 6.168071 2 0.634659 17.269954 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.605776898106910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1866 % Double Excitation Contribution : 7.8134 % ||T1||/||T2|| : 3.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.949645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071920 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.201437 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1525 % Double Excitation Contribution : 9.8475 % ||T1||/||T2|| : 3.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.934215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.196566 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.079279 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.099280 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.079946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189897 Printed all double excitations greater than 0.062761 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227335 6.186093 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227334 6.186069 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.013102183301783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3915 % Double Excitation Contribution : 7.6085 % ||T1||/||T2|| : 3.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.950784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071398 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.197334 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.060366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192241 Printed all double excitations greater than 0.055167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.690137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070949048 5.6353390222 2 0.6181754335 16.8214092306 3 0.6349662744 17.2783112533 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.033341149051182 @@ 3 2 -459.622260620323857 @@ 3 3 -459.605469779432440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3226 % Double Excitation Contribution (+/-): 0.1483 % / 1.5290 % ||T1||/||T2|| : 7.6562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976527 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.086373 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.030000 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4595 % Double Excitation Contribution (+/-): 0.6953 % / 4.8452 % ||T1||/||T2|| : 4.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.944042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.067660 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.118887 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.148884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194381 Printed all double excitations greater than 0.047077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7485 % Double Excitation Contribution (+/-): 0.7921 % / 59.4595 % ||T1||/||T2|| : 0.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.177626 | | 1 3 | 2 1 | 9 | | -0.541723 | | 1 3 | 6 1 | 13 | | 0.212283 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.735625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.126093 Printed all double excitations greater than 0.155244 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= 0.634966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207168 5.637326 2 0.618309 16.825044 3 0.636171 17.311095 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= 0.636171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207167 5.637307 2 0.618309 16.825043 3 0.636147 17.310449 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.604288744308406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3297 % Double Excitation Contribution (+/-): 0.1480 % / 1.5222 % ||T1||/||T2|| : 7.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976577 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.086050 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029946 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8094 % Double Excitation Contribution (+/-): 0.6724 % / 4.5182 % ||T1||/||T2|| : 4.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.946495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.066390 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116998 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.139955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6235 % Double Excitation Contribution (+/-): 0.8503 % / 61.5262 % ||T1||/||T2|| : 0.7766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.184772 | | 1 3 | 2 1 | 9 | | -0.517529 | | 1 3 | 6 1 | 13 | | 0.214587 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.747754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.122676 Printed all double excitations greater than 0.157958 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= 0.618309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207179 5.637637 2 0.618350 16.826164 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.622085870919364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3314 % Double Excitation Contribution (+/-): 0.1480 % / 1.5206 % ||T1||/||T2|| : 7.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.085966 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029928 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9097 % Double Excitation Contribution (+/-): 0.6656 % / 4.4247 % ||T1||/||T2|| : 4.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.947177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.066011 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116416 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.137329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045123 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207689 5.651492 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207688 5.651490 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.032747623514979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3748 % Double Excitation Contribution (+/-): 0.1460 % / 1.4792 % ||T1||/||T2|| : 7.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976885 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.084041 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029603 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.848047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6350913243 17.2817140333 2 0.8418241975 22.9072016768 3 0.8452532666 23.0005113910 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.605344729565672 @@ 4 2 -459.398611856291552 @@ 4 3 -459.395182787284796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3358 % Double Excitation Contribution : 99.6642 % ||T1||/||T2|| : 0.0580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.029299 | | 2 3 | 2 1 | 7 | | -0.028534 | | 3 2 | 1 1 | 3 | | -0.029299 | | 3 2 | 2 1 | 4 | | -0.028534 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.954290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.011590 Printed all double excitations greater than 0.199664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6465 % Double Excitation Contribution : 3.3535 % ||T1||/||T2|| : 5.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694992 | | 3 2 | 1 1 | 3 | | 0.694992 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039373 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039373 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039373 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7335 % Double Excitation Contribution : 3.2665 % ||T1||/||T2|| : 5.4419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694965 | | 3 2 | 1 1 | 3 | | 0.694965 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037796 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037796 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.042350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036147 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= 0.845253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635229 17.285471 2 0.841827 22.907267 3 0.845256 23.000596 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.395179692230556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3362 % Double Excitation Contribution : 99.6638 % ||T1||/||T2|| : 0.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.029335 | | 2 3 | 2 1 | 7 | | -0.028532 | | 3 2 | 1 1 | 3 | | -0.029335 | | 3 2 | 2 1 | 4 | | -0.028532 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.954287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.011597 Printed all double excitations greater than 0.199663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6465 % Double Excitation Contribution : 3.3535 % ||T1||/||T2|| : 5.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694992 | | 3 2 | 1 1 | 3 | | 0.694992 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039373 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039373 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039373 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7333 % Double Excitation Contribution : 3.2667 % ||T1||/||T2|| : 5.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694964 | | 3 2 | 1 1 | 3 | | 0.694964 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037796 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037796 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.042379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036148 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= 0.841827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635398 17.290051 2 0.841830 22.907346 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.398606537971659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3366 % Double Excitation Contribution : 99.6634 % ||T1||/||T2|| : 0.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.029348 | | 2 3 | 2 1 | 7 | | -0.028548 | | 3 2 | 1 1 | 3 | | -0.029348 | | 3 2 | 2 1 | 4 | | -0.028548 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.954232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.011603 Printed all double excitations greater than 0.199663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6465 % Double Excitation Contribution : 3.3535 % ||T1||/||T2|| : 5.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694992 | | 3 2 | 1 1 | 3 | | 0.694992 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039373 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039373 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039373 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036625 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.635398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644495 17.537592 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644133 17.527737 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644147 17.528132 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.596289033399842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3728 % Double Excitation Contribution : 99.6272 % ||T1||/||T2|| : 0.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.031583 | | 2 3 | 2 1 | 7 | | -0.029318 | | 3 2 | 1 1 | 3 | | -0.031583 | | 3 2 | 2 1 | 4 | | -0.029318 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.952258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.012211 Printed all double excitations greater than 0.199627 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.847106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5787628591 15.7489385265 2 0.8062929123 21.9403462222 3 0.8445617164 22.9816933552 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.661673194700427 @@ 4 2 -459.434143141545917 @@ 4 3 -459.395874337397288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8010 % Double Excitation Contribution (+/-): 0.2580 % / 98.9410 % ||T1||/||T2|| : 0.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.044666 | | 2 3 | 2 1 | 7 | | -0.044689 | | 3 2 | 1 1 | 3 | | 0.044666 | | 3 2 | 2 1 | 4 | | 0.044689 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.951662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.017900 Printed all double excitations greater than 0.199197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.1034 % / 0.6499 % ||T1||/||T2|| : 11.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703126 | | 3 2 | 1 1 | 3 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018877 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9509 % Double Excitation Contribution (+/-): 0.1982 % / 0.8508 % ||T1||/||T2|| : 9.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702993 | | 3 2 | 1 1 | 3 | | -0.702993 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.025377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020485 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= 0.844562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578892 15.752466 2 0.806295 21.940393 3 0.844564 22.981744 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.395872472009216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8018 % Double Excitation Contribution (+/-): 0.2580 % / 98.9403 % ||T1||/||T2|| : 0.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.044709 | | 2 3 | 2 1 | 7 | | -0.044688 | | 3 2 | 1 1 | 3 | | 0.044709 | | 3 2 | 2 1 | 4 | | 0.044688 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.951658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.017908 Printed all double excitations greater than 0.199197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.1034 % / 0.6499 % ||T1||/||T2|| : 11.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703126 | | 3 2 | 1 1 | 3 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018877 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9509 % Double Excitation Contribution (+/-): 0.1982 % / 0.8509 % ||T1||/||T2|| : 9.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702993 | | 3 2 | 1 1 | 3 | | -0.702993 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.025377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020485 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= 0.806295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580804 15.804493 2 0.806320 21.941093 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.434115691599743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8177 % Double Excitation Contribution (+/-): 0.2599 % / 98.9224 % ||T1||/||T2|| : 0.0908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.045334 | | 2 3 | 2 1 | 7 | | -0.044949 | | 3 2 | 1 1 | 3 | | 0.045334 | | 3 2 | 2 1 | 4 | | 0.044949 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.951141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.018085 Printed all double excitations greater than 0.199181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.1034 % / 0.6499 % ||T1||/||T2|| : 11.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703126 | | 3 2 | 1 1 | 3 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018877 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590630 16.071856 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590247 16.061448 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590262 16.061852 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.650173838678882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9086 % Double Excitation Contribution (+/-): 0.2682 % / 98.8232 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.048980 | | 2 3 | 2 1 | 7 | | -0.046157 | | 3 2 | 1 1 | 3 | | 0.048980 | | 3 2 | 2 1 | 4 | | 0.046157 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.948736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.019064 Printed all double excitations greater than 0.199089 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0703500625 Total MP2 energy: -460.2202498958 Total CC2 energy: -460.2208357501 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4279456 | 11.64499 | 93923.192 | 97.68 | | ^1A1 | 2 | 0.7710286 | 20.98075 | 169221.209 | 91.03 | | ^1A1 | 3 | 0.8048858 | 21.90206 | 176652.011 | 96.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2776724 | 7.55585 | 60942.057 | 99.60 | | ^3A1 | 2 | 0.6945027 | 18.89838 | 152425.720 | 99.34 | | ^3A1 | 3 | 0.7050454 | 19.18526 | 154739.568 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2378571 | 6.47242 | 52203.604 | 96.77 | | ^1B1 | 2 | 0.6467381 | 17.59864 | 141942.604 | 95.93 | | ^1B1 | 3 | 0.8213409 | 22.34982 | 180263.499 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2137208 | 5.81564 | 46906.287 | 99.19 | | ^3B1 | 2 | 0.6280698 | 17.09065 | 137845.396 | 98.76 | | ^3B1 | 3 | 0.7886248 | 21.45957 | 173083.130 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2378571 | 6.47242 | 52203.604 | 96.77 | | ^1B2 | 2 | 0.6467381 | 17.59864 | 141942.604 | 95.93 | | ^1B2 | 3 | 0.8213409 | 22.34982 | 180263.499 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2137208 | 5.81564 | 46906.287 | 99.19 | | ^3B2 | 2 | 0.6280698 | 17.09065 | 137845.396 | 98.76 | | ^3B2 | 3 | 0.7886248 | 21.45957 | 173083.130 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8520542 | 23.18558 | 187004.289 | 98.51 | | ^1A2 | 2 | 0.8531597 | 23.21566 | 187246.899 | 98.45 | | ^1A2 | 3 | 0.9430975 | 25.66299 | 206985.979 | 98.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8136836 | 22.14146 | 178582.904 | 99.62 | | ^3A2 | 2 | 0.8551282 | 23.26922 | 187678.937 | 99.55 | | ^3A2 | 3 | 0.9046618 | 24.61710 | 198550.317 | 99.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7928901951 2 ^1A1 -459.4498071839 3 ^1A1 -459.4159499561 1 ^3A1 -459.9431633070 2 ^3A1 -459.5263330622 3 ^3A1 -459.5157903927 1 ^1B1 -459.9829786276 2 ^1B1 -459.5740976547 3 ^1B1 -459.3994948073 1 ^3B1 -460.0071149812 2 ^3B1 -459.5927659088 3 ^3B1 -459.4322109768 1 ^1B2 -459.9829786276 2 ^1B2 -459.5740976547 3 ^1B2 -459.3994948073 1 ^3B2 -460.0071149812 2 ^3B2 -459.5927659088 3 ^3B2 -459.4322109768 1 ^1A2 -459.3687815085 2 ^1A2 -459.3676760972 3 ^1A2 -459.2777382270 1 ^3A2 -459.4071521635 2 ^3A2 -459.3657075862 3 ^3A2 -459.3161739348 Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2208357501 Total CCSD energy: -460.2376840694 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4252782 | 11.57241 | 93337.784 | 95.90 | | ^1A1 | 2 | 0.6777506 | 18.44253 | 148749.055 | 63.80 | | ^1A1 | 3 | 0.7923551 | 21.56108 | 173901.852 | 67.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2780494 | 7.56611 | 61024.794 | 99.42 | | ^3A1 | 2 | 0.6696304 | 18.22157 | 146966.886 | 96.91 | | ^3A1 | 3 | 0.6990360 | 19.02174 | 153420.667 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2307982 | 6.28034 | 50654.345 | 93.49 | | ^1B1 | 2 | 0.6384185 | 17.37225 | 140116.659 | 92.50 | | ^1B1 | 3 | 0.7426610 | 20.20883 | 162995.242 | 8.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2101094 | 5.71737 | 46113.683 | 98.60 | | ^3B1 | 2 | 0.6221608 | 16.92986 | 136548.505 | 97.87 | | ^3B1 | 3 | 0.6901366 | 18.77957 | 151467.466 | 20.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2307982 | 6.28034 | 50654.345 | 93.49 | | ^1B2 | 2 | 0.6384185 | 17.37225 | 140116.659 | 92.50 | | ^1B2 | 3 | 0.7426610 | 20.20883 | 162995.242 | 8.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2101094 | 5.71737 | 46113.683 | 98.60 | | ^3B2 | 2 | 0.6221608 | 16.92986 | 136548.505 | 97.87 | | ^3B2 | 3 | 0.6901366 | 18.77957 | 151467.466 | 20.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7313134 | 19.90005 | 160504.734 | 1.21 | | ^1A2 | 2 | 0.8441965 | 22.97176 | 185279.720 | 96.86 | | ^1A2 | 3 | 0.8480474 | 23.07654 | 186124.878 | 96.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6762274 | 18.40108 | 148414.764 | 2.56 | | ^3A2 | 2 | 0.8087881 | 22.00824 | 177508.473 | 99.31 | | ^3A2 | 3 | 0.8471064 | 23.05094 | 185918.362 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8124058301 2 ^1A1 -459.5599335000 3 ^1A1 -459.4453289246 1 ^3A1 -459.9596346487 2 ^3A1 -459.5680536612 3 ^3A1 -459.5386480680 1 ^1B1 -460.0068858877 2 ^1B1 -459.5992655922 3 ^1B1 -459.4950230970 1 ^3B1 -460.0275746660 2 ^3B1 -459.6155232957 3 ^3B1 -459.5475475081 1 ^1B2 -460.0068858877 2 ^1B2 -459.5992655922 3 ^1B2 -459.4950230970 1 ^3B2 -460.0275746660 2 ^3B2 -459.6155232957 3 ^3B2 -459.5475475081 1 ^1A2 -459.5063706870 2 ^1A2 -459.3934875398 3 ^1A2 -459.3896367191 1 ^3A2 -459.5614566398 2 ^3A2 -459.4288959478 3 ^3A2 -459.3905776743 Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2376840694 Total CC3 energy: -460.2404360538 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4224564 | 11.49562 | 92718.462 | 95.40 | | ^1A1 | 2 | 0.6404992 | 17.42887 | 140573.323 | 41.66 | | ^1A1 | 3 | 0.6441485 | 17.52817 | 141374.245 | 0.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2780680 | 7.56661 | 61028.869 | 99.39 | | ^3A1 | 2 | 0.6658423 | 18.11849 | 146135.501 | 96.28 | | ^3A1 | 3 | 0.6977371 | 18.98639 | 153135.599 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2273339 | 6.18607 | 49894.017 | 92.39 | | ^1B1 | 2 | 0.6346592 | 17.26995 | 139291.583 | 90.15 | | ^1B1 | 3 | 0.6872382 | 18.70070 | 150831.357 | 8.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2076884 | 5.65149 | 45582.341 | 98.37 | | ^3B1 | 2 | 0.6183502 | 16.82616 | 135712.177 | 94.91 | | ^3B1 | 3 | 0.6361473 | 17.31045 | 139618.195 | 37.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2273339 | 6.18607 | 49894.017 | 92.39 | | ^1B2 | 2 | 0.6346592 | 17.26995 | 139291.583 | 90.15 | | ^1B2 | 3 | 0.6872382 | 18.70070 | 150831.357 | 8.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2076884 | 5.65149 | 45582.341 | 98.37 | | ^3B2 | 2 | 0.6183502 | 16.82616 | 135712.177 | 94.91 | | ^3B2 | 3 | 0.6361473 | 17.31045 | 139618.195 | 37.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6441470 | 17.52813 | 141373.929 | 0.37 | | ^1A2 | 2 | 0.8418295 | 22.90735 | 184760.221 | 96.65 | | ^1A2 | 3 | 0.8452564 | 23.00060 | 185512.327 | 96.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5902622 | 16.06185 | 129547.581 | 0.91 | | ^3A2 | 2 | 0.8063204 | 21.94109 | 176966.863 | 99.25 | | ^3A2 | 3 | 0.8445636 | 22.98174 | 185360.279 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8179796522 2 ^1A1 -459.5999368630 3 ^1A1 -459.5962875923 1 ^3A1 -459.9623680621 2 ^3A1 -459.5745937125 3 ^3A1 -459.5426989189 1 ^1B1 -460.0131021833 2 ^1B1 -459.6057768981 3 ^1B1 -459.5531978194 1 ^3B1 -460.0327476235 2 ^3B1 -459.6220858709 3 ^3B1 -459.6042887443 1 ^1B2 -460.0131021833 2 ^1B2 -459.6057768981 3 ^1B2 -459.5531978194 1 ^3B2 -460.0327476235 2 ^3B2 -459.6220858709 3 ^3B2 -459.6042887443 1 ^1A2 -459.5962890334 2 ^1A2 -459.3986065380 3 ^1A2 -459.3951796922 1 ^3A2 -459.6501738387 2 ^3A2 -459.4341156916 3 ^3A2 -459.3958724720 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 173.035 70.469 Date and time (Linux) : Thu Jan 16 08:11:06 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 1 minute 11 seconds Date and time (Linux) : Thu Jan 16 08:11:06 2020 Host name : nazare094.cluster