************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:21:51 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/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 1 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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.40193274 Isotope 1 1 : 0.00000000 0.00000000 2.79806726 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4019327428 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.526943 0.000000 1.000000 0.000000 IC 2.526943 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 199996.17 MHz ( 6.671154 cm-1) @ Nuclear repulsion energy : 0.937500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.59226903 4.04714392 13.49981901 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.481805 -0.578702 -0.170973 -0.072521 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:51 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.93458627691 5.92D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.967989 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97907990287 1.53D-01 -4.45D-02 2 0 0 0 Virial theorem: -V/T = 1.997987 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98289191949 2.62D-02 -3.81D-03 2 0 0 0 Virial theorem: -V/T = 2.004437 @ MULPOP Li 0.20; H -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98310482908 4.00D-03 -2.13D-04 2 0 0 0 Virial theorem: -V/T = 2.005051 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 5 -7.98311313794 1.13D-03 -8.31D-06 2 0 0 0 Virial theorem: -V/T = 2.004987 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 6 -7.98311407456 2.09D-04 -9.37D-07 2 0 0 0 Virial theorem: -V/T = 2.004968 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 7 -7.98311409994 1.34D-05 -2.54D-08 2 0 0 0 Virial theorem: -V/T = 2.004961 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 8 -7.98311410000 1.57D-06 -6.13D-11 2 0 0 0 Virial theorem: -V/T = 2.004961 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 9 -7.98311410000 2.98D-07 -1.03D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983114099998 2.98D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.45783630 -0.29491573 -0.00014214 0.10118661 0.14922697 0.27518645 0.36446487 0.54979305 0.73080588 0.91605816 1.99993259 2 B1 0.04187077 0.17642043 0.36251360 1.77148804 3 B2 0.04187077 0.17642043 0.36251360 1.77148804 4 A2 0.36446487 E(LUMO) : -0.00014214 au (symmetry 1) - E(HOMO) : -0.29491573 au (symmetry 1) ------------------------------------------ gap : 0.29477359 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983114099998 @ Nuclear repulsion: 0.937500000000 @ Electronic energy: -8.920614099998 @ Final gradient norm: 0.000000298040 Date and time (Linux) : Wed Oct 9 17:21:51 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9996 -0.0245 0.1290 -0.0132 -0.4268 -0.2836 -0.0000 2 Li :s 0.0005 0.2881 0.0621 0.0508 -1.3745 -0.8664 -0.0000 3 Li :s -0.0042 0.1220 -0.8041 0.6526 1.6781 0.4381 -0.0000 4 Li :pz -0.0125 0.2557 0.2120 -0.3543 0.7133 -0.8798 -0.0000 5 Li :pz 0.0025 0.0178 0.4885 1.1307 -0.2560 0.2769 -0.0000 6 Li :dxx -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 -0.5000 7 Li :dyy -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 0.5000 8 Li :dzz -0.0040 0.0260 -0.0234 0.0368 -0.0791 0.2837 -0.0000 9 H :s 0.0050 0.6580 0.1189 -0.1658 0.0286 0.1708 0.0000 10 H :s 0.0084 -0.0535 0.0250 -0.5220 -0.3028 0.5012 -0.0000 11 H :pz -0.0016 -0.0113 0.0003 0.0066 0.0054 0.0137 -0.0000 Orbital 8 9 10 11 1 Li :s -0.7186 0.7480 0.0320 0.6163 2 Li :s -1.8137 3.4606 -0.2540 1.8019 3 Li :s -0.1609 0.4185 0.2558 0.0193 4 Li :pz -2.0330 -0.3311 -0.1505 1.2134 5 Li :pz -0.0685 0.0150 0.2806 -0.0910 6 Li :dxx 0.4473 -1.0025 0.1725 -0.3725 7 Li :dyy 0.4473 -1.0025 0.1725 -0.3725 8 Li :dzz -0.8679 -1.2107 -0.1321 0.1696 9 H :s -0.1311 0.2275 2.4264 0.1188 10 H :s 3.3084 0.2520 -2.5033 -1.7321 11 H :pz -0.0175 -0.0362 -0.0292 1.1651 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0890 -1.2684 0.1588 -0.1747 2 Li :px 0.9400 0.8715 -0.0566 0.0428 3 Li :dxz -0.0538 0.1232 0.9911 -0.2849 4 H :px 0.0070 -0.0104 0.0010 1.0492 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0890 -1.2684 0.1588 -0.1747 2 Li :py 0.9400 0.8715 -0.0566 0.0428 3 Li :dyz -0.0538 0.1232 0.9911 -0.2849 4 H :py 0.0070 -0.0104 0.0010 1.0492 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:51 2019 Host name : nazare087.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 -2.4578 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -8.0057437877808457 Iter. 1: Coupled cluster CC2 energy : -8.0057414439352357 Iter. 2: Coupled cluster CC2 energy : -8.0058886389454571 Iter. 3: Coupled cluster CC2 energy : -8.0059077865839985 Iter. 4: Coupled cluster CC2 energy : -8.0059042230314894 Iter. 5: Coupled cluster CC2 energy : -8.0059044870795493 Iter. 6: Coupled cluster CC2 energy : -8.0059045043463080 Iter. 7: Coupled cluster CC2 energy : -8.0059045066726036 CC2 energy converged to within 0.10D-07 is -8.005904506673 Final 2-norm of the CC vector function: 3.83531688D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831141000 Total MP2 energy: -8.0057437878 Total CC2 energy: -8.0059045067 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1330203045 3.6196666135 2 0.2454582954 6.6792599827 3 0.2779487081 7.5633690874 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.872884202170379 @@ 1 2 -7.760446211306078 @@ 1 3 -7.727955798549178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7405 % Double Excitation Contribution : 4.2595 % ||T1||/||T2|| : 4.7410 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 | | 0.943329 | | 1 1 | 3 1 | 3 | | 0.221326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105760 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078804 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.063934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2535 % Double Excitation Contribution : 2.7465 % ||T1||/||T2|| : 5.9507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.965782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.053949 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118859 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.043665 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049003 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.054632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4282 % Double Excitation Contribution : 4.5718 % ||T1||/||T2|| : 4.5687 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 | | -0.238910 | | 1 1 | 3 1 | 3 | | 0.934177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118009 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.124631 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083079 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042763 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1117084052 3.0397403336 2 0.2099598014 5.7132968243 3 0.2781956659 7.5700891507 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894196101466063 @@ 1 2 -7.795944705282160 @@ 1 3 -7.727708840758197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4903 % Double Excitation Contribution (+/-): 0.0000 % / 0.5097 % ||T1||/||T2|| : 13.9714 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 | | 0.898033 | | 1 1 | 2 1 | 2 | | -0.342747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042742 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037547 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.032945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3730 % Double Excitation Contribution (+/-): 0.0000 % / 0.6270 % ||T1||/||T2|| : 12.5896 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 | | 0.322200 | | 1 1 | 2 1 | 2 | | 0.882813 | | 1 1 | 3 1 | 3 | | 0.269434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060023 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021092 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020415 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9538 % Double Excitation Contribution (+/-): 0.0000 % / 1.0462 % ||T1||/||T2|| : 9.7253 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 | | -0.253210 | | 1 1 | 3 1 | 3 | | 0.940232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039585 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042139 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.059176 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042685 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020457 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1701124805 4.6289960660 2 0.2753505954 7.4926708427 3 0.4420609661 12.0290907927 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835792026164285 @@ 2 2 -7.730553911316441 @@ 2 3 -7.563843540575879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0544 % Double Excitation Contribution : 4.9456 % ||T1||/||T2|| : 4.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.915391 | | 2 1 | 2 1 | 2 | | -0.330745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.107629 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129288 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088272 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067943 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5806 % Double Excitation Contribution : 4.4194 % ||T1||/||T2|| : 4.6505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.335202 | | 2 1 | 2 1 | 2 | | 0.916605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065133 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.095640 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.104694 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.100037 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3955 % Double Excitation Contribution : 3.6045 % ||T1||/||T2|| : 5.1714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.979176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058320 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.048517 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.068793 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.088145 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.087127 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037971 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548084997 4.2125535645 2 0.2673717231 7.2755546847 3 0.3975738117 10.8185337409 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851096006967057 @@ 2 2 -7.738532783554355 @@ 2 3 -7.608330695010959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.0000 % / 0.6426 % ||T1||/||T2|| : 12.4347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.884815 | | 2 1 | 2 1 | 2 | | -0.420825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034522 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048948 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031377 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1147 % Double Excitation Contribution (+/-): 0.0000 % / 0.8853 % ||T1||/||T2|| : 10.5809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.442530 | | 2 1 | 2 1 | 2 | | 0.874122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037899 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020863 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037068 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.047604 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.032697 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3261 % Double Excitation Contribution (+/-): 0.0000 % / 0.6739 % ||T1||/||T2|| : 12.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.230387 | | 2 1 | 3 1 | 3 | | -0.965187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021957 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019233 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038065 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042240 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031504 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016418 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1701124805 4.6289960660 2 0.2753505954 7.4926708427 3 0.4420609661 12.0290907927 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835792026164284 @@ 3 2 -7.730553911316441 @@ 3 3 -7.563843540575879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0544 % Double Excitation Contribution : 4.9456 % ||T1||/||T2|| : 4.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.915391 | | 3 1 | 2 1 | 2 | | -0.330745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.107629 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129288 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088272 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067943 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5806 % Double Excitation Contribution : 4.4194 % ||T1||/||T2|| : 4.6505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.335202 | | 3 1 | 2 1 | 2 | | 0.916605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065133 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.095640 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.104694 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.100037 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3955 % Double Excitation Contribution : 3.6045 % ||T1||/||T2|| : 5.1714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.979176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058320 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.048517 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.068793 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.088145 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.087127 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037971 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548084997 4.2125535645 2 0.2673717231 7.2755546847 3 0.3975738117 10.8185337409 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851096006967058 @@ 3 2 -7.738532783554355 @@ 3 3 -7.608330695010959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.0000 % / 0.6426 % ||T1||/||T2|| : 12.4347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.884815 | | 3 1 | 2 1 | 2 | | -0.420825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034522 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048948 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031377 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1147 % Double Excitation Contribution (+/-): 0.0000 % / 0.8853 % ||T1||/||T2|| : 10.5809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.442530 | | 3 1 | 2 1 | 2 | | 0.874122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037899 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020863 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037068 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.047604 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.032697 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3261 % Double Excitation Contribution (+/-): 0.0000 % / 0.6739 % ||T1||/||T2|| : 12.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.230387 | | 3 1 | 3 1 | 3 | | -0.965187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021957 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019233 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038065 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042240 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031504 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016418 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 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 0.4292565599 11.6806651747 2 0.6743800939 18.3508158382 3 0.8081226948 21.9901371361 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.576647946821978 @@ 4 2 -7.331524412791453 @@ 4 3 -7.197781811905702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8156 % Double Excitation Contribution : 5.1844 % ||T1||/||T2|| : 4.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059052 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045625 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.045625 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051207 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.099209 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.110644 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.106500 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.973733 Printed all double excitations greater than 0.045539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2957 % Double Excitation Contribution : 99.7043 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.054378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010876 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707088 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707125 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4290596621 11.6753073145 2 0.6735730110 18.3288539945 3 0.8081230682 21.9901472981 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.576844844569012 @@ 4 2 -7.332331495720964 @@ 4 3 -7.197781438457154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2900 % Double Excitation Contribution (+/-): 0.0000 % / 0.7100 % ||T1||/||T2|| : 11.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.996443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.040061 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.049907 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.040715 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.996443 Printed all double excitations greater than 0.016853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.001932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999998 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000386 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0059045066726036 Iter. 1: Coupled cluster CCSD energy : -8.0115436515444642 Iter. 2: Coupled cluster CCSD energy : -8.0139435351015500 Iter. 3: Coupled cluster CCSD energy : -8.0141246139670521 Iter. 4: Coupled cluster CCSD energy : -8.0142251512714662 Iter. 5: Coupled cluster CCSD energy : -8.0142138805169836 Iter. 6: Coupled cluster CCSD energy : -8.0142143460066659 Iter. 7: Coupled cluster CCSD energy : -8.0142175188570359 Iter. 8: Coupled cluster CCSD energy : -8.0142182043396488 Iter. 9: Coupled cluster CCSD energy : -8.0142181334197264 Iter. 10: Coupled cluster CCSD energy : -8.0142181100807903 Iter. 11: Coupled cluster CCSD energy : -8.0142181156847823 CCSD energy converged to within 0.10D-07 is -8.014218115685 Final 2-norm of the CC vector function: 5.02371905D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0059045067 Total CCSD energy: -8.0142181157 +--------------------------------------------+ ! 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: 75 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 0.1232766965 3.3545295526 2 0.2359170204 6.4196286839 3 0.2705836838 7.3629565821 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890941419186275 @@ 1 2 -7.778301095280719 @@ 1 3 -7.743634431837859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0126 % Double Excitation Contribution : 9.9874 % ||T1||/||T2|| : 3.0021 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 | | 0.910803 | | 1 1 | 3 1 | 3 | | 0.220533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189750 Printed all double excitations greater than 0.063206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5120 % Double Excitation Contribution : 7.4880 % ||T1||/||T2|| : 3.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6825 % Double Excitation Contribution : 9.3175 % ||T1||/||T2|| : 3.1197 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 | | -0.247813 | | 1 1 | 3 1 | 3 | | 0.904187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.136648 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.171540 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.142561 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.190455 Printed all double excitations greater than 0.061049 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1087552666 2.9593813444 2 0.2072027881 5.6382746757 3 0.2701939810 7.3523522279 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.905462849083126 @@ 1 2 -7.807015327609952 @@ 1 3 -7.744024134694476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.0000 % / 1.3144 % ||T1||/||T2|| : 8.6649 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 | | 0.906650 | | 1 1 | 2 1 | 2 | | -0.312126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.0000 % / 1.5366 % ||T1||/||T2|| : 8.0050 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 | | 0.260704 | | 1 1 | 2 1 | 2 | | 0.898893 | | 1 1 | 3 1 | 3 | | 0.266772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5172 % Double Excitation Contribution (+/-): 0.0000 % / 2.4828 % ||T1||/||T2|| : 6.2672 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 | | -0.260758 | | 1 1 | 3 1 | 3 | | 0.930425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042416 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063261 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.088104 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.072768 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1603229500 4.3626093898 2 0.2659409960 7.2366226198 3 0.4309306863 11.7262204726 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853895165697737 @@ 2 2 -7.748277119668705 @@ 2 3 -7.583287429391088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879608 | | 2 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.356707 | | 2 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2879 % Double Excitation Contribution : 9.7121 % ||T1||/||T2|| : 3.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.945364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190040 Printed all double excitations greater than 0.062328 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1482246305 4.0333973693 2 0.2597633426 7.0685201199 3 0.3907039654 10.6315957153 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.865993485206040 @@ 2 2 -7.754454773055969 @@ 2 3 -7.623514150268753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879606 | | 2 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.439551 | | 2 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9418 % Double Excitation Contribution (+/-): 0.0000 % / 2.0582 % ||T1||/||T2|| : 6.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.200512 | | 2 1 | 3 1 | 3 | | -0.965759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1603229500 4.3626093898 2 0.2659409960 7.2366226198 3 0.4309306863 11.7262204726 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853895165697738 @@ 3 2 -7.748277119668708 @@ 3 3 -7.583287429391088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879608 | | 3 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.356707 | | 3 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2879 % Double Excitation Contribution : 9.7121 % ||T1||/||T2|| : 3.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.945364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190040 Printed all double excitations greater than 0.062328 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1482246305 4.0333973693 2 0.2597633426 7.0685201199 3 0.3907039654 10.6315957153 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.865993485206040 @@ 3 2 -7.754454773055969 @@ 3 3 -7.623514150268754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879606 | | 3 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.439551 | | 3 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9418 % Double Excitation Contribution (+/-): 0.0000 % / 2.0582 % ||T1||/||T2|| : 6.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.200512 | | 3 1 | 3 1 | 3 | | -0.965759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4174399188 11.3591180147 2 0.5754889070 15.6598497571 3 0.6685922138 18.1933196094 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.596778196897959 @@ 4 2 -7.438729208678676 @@ 4 3 -7.345625901888390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8336 % Double Excitation Contribution : 11.1664 % ||T1||/||T2|| : 2.8205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.942516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.942516 Printed all double excitations greater than 0.066832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5008 % Double Excitation Contribution : 99.4992 % ||T1||/||T2|| : 0.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.014153 Printed all double excitations greater than 0.199499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.631153 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.301237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631157 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.301232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4179665964 11.3734496404 2 0.5625131931 15.3067626203 3 0.6734947254 18.3267237351 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.596251519326104 @@ 4 2 -7.451704922597641 @@ 4 3 -7.340723390325522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution (+/-): 0.0000 % / 2.4493 % ||T1||/||T2|| : 6.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.633588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1333 % Double Excitation Contribution (+/-): 0.0000 % / 99.8667 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.036508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.629332 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.298491 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.629342 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.298481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.007302 Printed all double excitations greater than 0.199867 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0142181156847823 Iter. 1: Coupled cluster CC3 energy : -8.0142181226345031 CC3 energy converged to within 0.10D-07 is -8.014218122635 Final 2-norm of the CC vector function: 1.63378870D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0142181157 Total CC3 energy: -8.0142181226 +--------------------------------------------+ ! 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: 75 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= 0.270584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1232767139 3.3545300272 2 0.2359170252 6.4196288157 3 0.2705836926 7.3629568190 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890941408692760 @@ 1 2 -7.778301097387277 @@ 1 3 -7.743634430080386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0126 % Double Excitation Contribution : 9.9874 % ||T1||/||T2|| : 3.0021 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 | | 0.910803 | | 1 1 | 3 1 | 3 | | 0.220533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189750 Printed all double excitations greater than 0.063206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5120 % Double Excitation Contribution : 7.4880 % ||T1||/||T2|| : 3.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6825 % Double Excitation Contribution : 9.3175 % ||T1||/||T2|| : 3.1197 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 | | -0.247813 | | 1 1 | 3 1 | 3 | | 0.904187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.136648 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.171540 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.142561 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.190455 Printed all double excitations greater than 0.061049 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= 0.270584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123277 3.354530 2 0.235917 6.419629 3 0.270584 7.362957 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.743634430080386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0126 % Double Excitation Contribution : 9.9874 % ||T1||/||T2|| : 3.0021 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 | | 0.910803 | | 1 1 | 3 1 | 3 | | 0.220533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189750 Printed all double excitations greater than 0.063206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5120 % Double Excitation Contribution : 7.4880 % ||T1||/||T2|| : 3.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6825 % Double Excitation Contribution : 9.3175 % ||T1||/||T2|| : 3.1197 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 | | -0.247813 | | 1 1 | 3 1 | 3 | | 0.904187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.136648 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.171540 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.142561 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.190455 Printed all double excitations greater than 0.061049 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= 0.235917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123277 3.354530 2 0.235917 6.419629 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.778301097387277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0126 % Double Excitation Contribution : 9.9874 % ||T1||/||T2|| : 3.0021 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 | | 0.910803 | | 1 1 | 3 1 | 3 | | 0.220533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189750 Printed all double excitations greater than 0.063206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5120 % Double Excitation Contribution : 7.4880 % ||T1||/||T2|| : 3.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054729 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123277 3.354530 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.890941408692760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0126 % Double Excitation Contribution : 9.9874 % ||T1||/||T2|| : 3.0021 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 | | 0.910803 | | 1 1 | 3 1 | 3 | | 0.220533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189750 Printed all double excitations greater than 0.063206 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.270194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1087552707 2.9593814554 2 0.2072028031 5.6382750858 3 0.2701939930 7.3523525556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.905462851951429 @@ 1 2 -7.807015319488295 @@ 1 3 -7.744024129602465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.0000 % / 1.3144 % ||T1||/||T2|| : 8.6649 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 | | 0.906650 | | 1 1 | 2 1 | 2 | | -0.312126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.0000 % / 1.5366 % ||T1||/||T2|| : 8.0050 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 | | 0.260705 | | 1 1 | 2 1 | 2 | | 0.898893 | | 1 1 | 3 1 | 3 | | 0.266772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5172 % Double Excitation Contribution (+/-): 0.0000 % / 2.4828 % ||T1||/||T2|| : 6.2672 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 | | -0.260758 | | 1 1 | 3 1 | 3 | | 0.930425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042416 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063261 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.088104 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.072768 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 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= 0.270194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108755 2.959381 2 0.207203 5.638275 3 0.270194 7.352353 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.744024129602465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.0000 % / 1.3144 % ||T1||/||T2|| : 8.6649 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 | | 0.906650 | | 1 1 | 2 1 | 2 | | -0.312126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.0000 % / 1.5366 % ||T1||/||T2|| : 8.0050 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 | | 0.260705 | | 1 1 | 2 1 | 2 | | 0.898893 | | 1 1 | 3 1 | 3 | | 0.266772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5172 % Double Excitation Contribution (+/-): 0.0000 % / 2.4828 % ||T1||/||T2|| : 6.2672 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 | | -0.260758 | | 1 1 | 3 1 | 3 | | 0.930425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042416 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063261 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.088104 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.072768 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 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= 0.207203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108755 2.959381 2 0.207203 5.638275 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.807015319488294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.0000 % / 1.3144 % ||T1||/||T2|| : 8.6649 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 | | 0.906650 | | 1 1 | 2 1 | 2 | | -0.312126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.0000 % / 1.5366 % ||T1||/||T2|| : 8.0050 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 | | 0.260705 | | 1 1 | 2 1 | 2 | | 0.898893 | | 1 1 | 3 1 | 3 | | 0.266772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108755 2.959381 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.905462851951429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.0000 % / 1.3144 % ||T1||/||T2|| : 8.6649 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 | | 0.906650 | | 1 1 | 2 1 | 2 | | -0.312126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.430931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603229590 4.3626096341 2 0.2659410051 7.2366228668 3 0.4309306953 11.7262207189 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853895163669145 @@ 2 2 -7.748277117541909 @@ 2 3 -7.583287427287861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879608 | | 2 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.356707 | | 2 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2879 % Double Excitation Contribution : 9.7121 % ||T1||/||T2|| : 3.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.945364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190040 Printed all double excitations greater than 0.062328 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= 0.430931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160323 4.362610 2 0.265941 7.236623 3 0.430931 11.726221 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.583287427287861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879608 | | 2 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.356707 | | 2 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2879 % Double Excitation Contribution : 9.7121 % ||T1||/||T2|| : 3.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.945364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190040 Printed all double excitations greater than 0.062328 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= 0.265941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160323 4.362610 2 0.265941 7.236623 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.748277117541909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879608 | | 2 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.356707 | | 2 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160323 4.362610 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.853895163669145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879608 | | 2 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.390704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482246414 4.0333976653 2 0.2597633539 7.0685204275 3 0.3907039776 10.6315960479 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.865993481278568 @@ 2 2 -7.754454768701216 @@ 2 3 -7.623514144994753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879606 | | 2 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.439551 | | 2 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9418 % Double Excitation Contribution (+/-): 0.0000 % / 2.0582 % ||T1||/||T2|| : 6.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.200512 | | 2 1 | 3 1 | 3 | | -0.965759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 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= 0.390704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148225 4.033398 2 0.259763 7.068520 3 0.390704 10.631596 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.623514144994753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879606 | | 2 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.439551 | | 2 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9418 % Double Excitation Contribution (+/-): 0.0000 % / 2.0582 % ||T1||/||T2|| : 6.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.200512 | | 2 1 | 3 1 | 3 | | -0.965759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 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= 0.259763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148225 4.033398 2 0.259763 7.068520 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.754454768701216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879606 | | 2 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.439551 | | 2 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148225 4.033398 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.865993481278568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879606 | | 2 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.430931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603229590 4.3626096341 2 0.2659410051 7.2366228668 3 0.4309306953 11.7262207189 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853895163669145 @@ 3 2 -7.748277117541909 @@ 3 3 -7.583287427287861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879608 | | 3 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.356707 | | 3 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2879 % Double Excitation Contribution : 9.7121 % ||T1||/||T2|| : 3.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.945364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190040 Printed all double excitations greater than 0.062328 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= 0.430931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160323 4.362610 2 0.265941 7.236623 3 0.430931 11.726221 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.583287427287861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879608 | | 3 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.356707 | | 3 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2879 % Double Excitation Contribution : 9.7121 % ||T1||/||T2|| : 3.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.945364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190040 Printed all double excitations greater than 0.062328 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= 0.265941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160323 4.362610 2 0.265941 7.236623 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.748277117541909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879608 | | 3 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.356707 | | 3 1 | 2 1 | 2 | | 0.877604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160323 4.362610 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.853895163669145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5125 % Double Excitation Contribution : 10.4875 % ||T1||/||T2|| : 2.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879608 | | 3 1 | 2 1 | 2 | | -0.342578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189222 Printed all double excitations greater than 0.064769 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.390704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482246414 4.0333976653 2 0.2597633539 7.0685204275 3 0.3907039776 10.6315960479 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.865993481278568 @@ 3 2 -7.754454768701216 @@ 3 3 -7.623514144994753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879606 | | 3 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.439551 | | 3 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9418 % Double Excitation Contribution (+/-): 0.0000 % / 2.0582 % ||T1||/||T2|| : 6.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.200512 | | 3 1 | 3 1 | 3 | | -0.965759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 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= 0.390704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148225 4.033398 2 0.259763 7.068520 3 0.390704 10.631596 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.623514144994753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879606 | | 3 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.439551 | | 3 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9418 % Double Excitation Contribution (+/-): 0.0000 % / 2.0582 % ||T1||/||T2|| : 6.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.200512 | | 3 1 | 3 1 | 3 | | -0.965759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 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= 0.259763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148225 4.033398 2 0.259763 7.068520 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.754454768701216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879606 | | 3 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.0000 % / 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.439551 | | 3 1 | 2 1 | 2 | | 0.870271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148225 4.033398 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.865993481278568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.0000 % / 2.0104 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879606 | | 3 1 | 2 1 | 2 | | -0.420379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.668592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4174399276 11.3591182540 2 0.5754889142 15.6598499524 3 0.6685922207 18.1933197985 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.596778195052168 @@ 4 2 -7.438729208451413 @@ 4 3 -7.345625901888380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8336 % Double Excitation Contribution : 11.1664 % ||T1||/||T2|| : 2.8205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.942516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.942516 Printed all double excitations greater than 0.066832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5008 % Double Excitation Contribution : 99.4992 % ||T1||/||T2|| : 0.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.014153 Printed all double excitations greater than 0.199499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.631153 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.301237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631157 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.301232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.668592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417440 11.359118 2 0.575489 15.659850 3 0.668592 18.193320 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.345625901888380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8336 % Double Excitation Contribution : 11.1664 % ||T1||/||T2|| : 2.8205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.942516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.942516 Printed all double excitations greater than 0.066832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5008 % Double Excitation Contribution : 99.4992 % ||T1||/||T2|| : 0.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.070766 Printed all double excitations greater than 0.199499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.631153 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.301237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631157 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.301232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417440 11.359118 2 0.575489 15.659850 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.438729208451414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8336 % Double Excitation Contribution : 11.1664 % ||T1||/||T2|| : 2.8205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.942516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.942516 Printed all double excitations greater than 0.066832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5008 % Double Excitation Contribution : 99.4992 % ||T1||/||T2|| : 0.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.070766 Printed all double excitations greater than 0.199499 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417440 11.359118 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.596778195052168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8336 % Double Excitation Contribution : 11.1664 % ||T1||/||T2|| : 2.8205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.942516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.942516 Printed all double excitations greater than 0.066832 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.673495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4179666085 11.3734499711 2 0.5625132000 15.3067628094 3 0.6734947323 18.3267239246 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.596251514124514 @@ 4 2 -7.451704922597632 @@ 4 3 -7.340723390313997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution (+/-): 0.0000 % / 2.4493 % ||T1||/||T2|| : 6.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.633588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1333 % Double Excitation Contribution (+/-): 0.0000 % / 99.8667 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.036508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.629332 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.298491 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.629342 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.298481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.007302 Printed all double excitations greater than 0.199867 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= 0.673495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417967 11.373450 2 0.562513 15.306763 3 0.673495 18.326724 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.340723390313997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution (+/-): 0.0000 % / 2.4493 % ||T1||/||T2|| : 6.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.633588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1333 % Double Excitation Contribution (+/-): 0.0000 % / 99.8667 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.036508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.629332 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.298491 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.629342 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.298481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.007302 Printed all double excitations greater than 0.199867 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= 0.562513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417967 11.373450 2 0.562513 15.306763 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.451704922597632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution (+/-): 0.0000 % / 2.4493 % ||T1||/||T2|| : 6.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.633588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417967 11.373450 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.596251514124515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution (+/-): 0.0000 % / 2.4493 % ||T1||/||T2|| : 6.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031300 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9831141000 Total MP2 energy: -8.0057437878 Total CC2 energy: -8.0059045067 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1330203 | 3.61967 | 29194.582 | 95.74 | | ^1A1 | 2 | 0.2454583 | 6.67926 | 53871.868 | 97.25 | | ^1A1 | 3 | 0.2779487 | 7.56337 | 61002.690 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1117084 | 3.03974 | 24517.161 | 99.49 | | ^3A1 | 2 | 0.2099598 | 5.71330 | 46080.850 | 99.37 | | ^3A1 | 3 | 0.2781957 | 7.57009 | 61056.891 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1701125 | 4.62900 | 37335.374 | 95.05 | | ^1B1 | 2 | 0.2753506 | 7.49267 | 60432.470 | 95.58 | | ^1B1 | 3 | 0.4420610 | 12.02909 | 97021.167 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1548085 | 4.21255 | 33976.538 | 99.36 | | ^3B1 | 2 | 0.2673717 | 7.27555 | 58681.310 | 99.11 | | ^3B1 | 3 | 0.3975738 | 10.81853 | 87257.365 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1701125 | 4.62900 | 37335.374 | 95.05 | | ^1B2 | 2 | 0.2753506 | 7.49267 | 60432.470 | 95.58 | | ^1B2 | 3 | 0.4420610 | 12.02909 | 97021.167 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1548085 | 4.21255 | 33976.538 | 99.36 | | ^3B2 | 2 | 0.2673717 | 7.27555 | 58681.310 | 99.11 | | ^3B2 | 3 | 0.3975738 | 10.81853 | 87257.365 | 99.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4292566 | 11.68067 | 94210.924 | 94.82 | | ^1A2 | 2 | 0.6743801 | 18.35082 | 148009.321 | 0.30 | | ^1A2 | 3 | 0.8081227 | 21.99014 | 177362.429 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4290597 | 11.67531 | 94167.710 | 99.29 | | ^3A2 | 2 | 0.6735730 | 18.32885 | 147832.187 | 0.00 | | ^3A2 | 3 | 0.8081231 | 21.99015 | 177362.511 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8728842022 2 ^1A1 -7.7604462113 3 ^1A1 -7.7279557985 1 ^3A1 -7.8941961015 2 ^3A1 -7.7959447053 3 ^3A1 -7.7277088408 1 ^1B1 -7.8357920262 2 ^1B1 -7.7305539113 3 ^1B1 -7.5638435406 1 ^3B1 -7.8510960070 2 ^3B1 -7.7385327836 3 ^3B1 -7.6083306950 1 ^1B2 -7.8357920262 2 ^1B2 -7.7305539113 3 ^1B2 -7.5638435406 1 ^3B2 -7.8510960070 2 ^3B2 -7.7385327836 3 ^3B2 -7.6083306950 1 ^1A2 -7.5766479468 2 ^1A2 -7.3315244128 3 ^1A2 -7.1977818119 1 ^3A2 -7.5768448446 2 ^3A2 -7.3323314957 3 ^3A2 -7.1977814385 Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0059045067 Total CCSD energy: -8.0142181157 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1232767 | 3.35453 | 27056.107 | 90.01 | | ^1A1 | 2 | 0.2359170 | 6.41963 | 51777.801 | 92.51 | | ^1A1 | 3 | 0.2705837 | 7.36296 | 59386.254 | 90.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1087553 | 2.95938 | 23869.022 | 98.69 | | ^3A1 | 2 | 0.2072028 | 5.63827 | 45475.755 | 98.46 | | ^3A1 | 3 | 0.2701940 | 7.35235 | 59300.724 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1603229 | 4.36261 | 35186.820 | 89.51 | | ^1B1 | 2 | 0.2659410 | 7.23662 | 58367.302 | 90.12 | | ^1B1 | 3 | 0.4309307 | 11.72622 | 94578.353 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1482246 | 4.03340 | 32531.546 | 97.99 | | ^3B1 | 2 | 0.2597633 | 7.06852 | 57011.463 | 97.69 | | ^3B1 | 3 | 0.3907040 | 10.63160 | 85749.608 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1603229 | 4.36261 | 35186.820 | 89.51 | | ^1B2 | 2 | 0.2659410 | 7.23662 | 58367.302 | 90.12 | | ^1B2 | 3 | 0.4309307 | 11.72622 | 94578.353 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1482246 | 4.03340 | 32531.546 | 97.99 | | ^3B2 | 2 | 0.2597633 | 7.06852 | 57011.463 | 97.69 | | ^3B2 | 3 | 0.3907040 | 10.63160 | 85749.608 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4174399 | 11.35912 | 91617.471 | 88.83 | | ^1A2 | 2 | 0.5754889 | 15.65985 | 126305.215 | 0.50 | | ^1A2 | 3 | 0.6685922 | 18.19332 | 146739.028 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4179666 | 11.37345 | 91733.064 | 97.55 | | ^3A2 | 2 | 0.5625132 | 15.30676 | 123457.375 | 0.00 | | ^3A2 | 3 | 0.6734947 | 18.32672 | 147815.005 | 0.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8909414192 2 ^1A1 -7.7783010953 3 ^1A1 -7.7436344318 1 ^3A1 -7.9054628491 2 ^3A1 -7.8070153276 3 ^3A1 -7.7440241347 1 ^1B1 -7.8538951657 2 ^1B1 -7.7482771197 3 ^1B1 -7.5832874294 1 ^3B1 -7.8659934852 2 ^3B1 -7.7544547731 3 ^3B1 -7.6235141503 1 ^1B2 -7.8538951657 2 ^1B2 -7.7482771197 3 ^1B2 -7.5832874294 1 ^3B2 -7.8659934852 2 ^3B2 -7.7544547731 3 ^3B2 -7.6235141503 1 ^1A2 -7.5967781969 2 ^1A2 -7.4387292087 3 ^1A2 -7.3456259019 1 ^3A2 -7.5962515193 2 ^3A2 -7.4517049226 3 ^3A2 -7.3407233903 Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0142181157 Total CC3 energy: -8.0142181226 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1232767 | 3.35453 | 27056.111 | 90.01 | | ^1A1 | 2 | 0.2359170 | 6.41963 | 51777.802 | 92.51 | | ^1A1 | 3 | 0.2705837 | 7.36296 | 59386.256 | 90.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1087553 | 2.95938 | 23869.023 | 98.69 | | ^3A1 | 2 | 0.2072028 | 5.63828 | 45475.758 | 98.46 | | ^3A1 | 3 | 0.2701940 | 7.35235 | 59300.726 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1603230 | 4.36261 | 35186.822 | 89.51 | | ^1B1 | 2 | 0.2659410 | 7.23662 | 58367.304 | 90.12 | | ^1B1 | 3 | 0.4309307 | 11.72622 | 94578.355 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1482246 | 4.03340 | 32531.548 | 97.99 | | ^3B1 | 2 | 0.2597634 | 7.06852 | 57011.466 | 97.69 | | ^3B1 | 3 | 0.3907040 | 10.63160 | 85749.611 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1603230 | 4.36261 | 35186.822 | 89.51 | | ^1B2 | 2 | 0.2659410 | 7.23662 | 58367.304 | 90.12 | | ^1B2 | 3 | 0.4309307 | 11.72622 | 94578.355 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1482246 | 4.03340 | 32531.548 | 97.99 | | ^3B2 | 2 | 0.2597634 | 7.06852 | 57011.466 | 97.69 | | ^3B2 | 3 | 0.3907040 | 10.63160 | 85749.611 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4174399 | 11.35912 | 91617.473 | 88.83 | | ^1A2 | 2 | 0.5754889 | 15.65985 | 126305.216 | 0.50 | | ^1A2 | 3 | 0.6685922 | 18.19332 | 146739.030 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4179666 | 11.37345 | 91733.066 | 97.55 | | ^3A2 | 2 | 0.5625132 | 15.30676 | 123457.376 | 0.00 | | ^3A2 | 3 | 0.6734947 | 18.32672 | 147815.007 | 0.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8909414087 2 ^1A1 -7.7783010974 3 ^1A1 -7.7436344301 1 ^3A1 -7.9054628520 2 ^3A1 -7.8070153195 3 ^3A1 -7.7440241296 1 ^1B1 -7.8538951637 2 ^1B1 -7.7482771175 3 ^1B1 -7.5832874273 1 ^3B1 -7.8659934813 2 ^3B1 -7.7544547687 3 ^3B1 -7.6235141450 1 ^1B2 -7.8538951637 2 ^1B2 -7.7482771175 3 ^1B2 -7.5832874273 1 ^3B2 -7.8659934813 2 ^3B2 -7.7544547687 3 ^3B2 -7.6235141450 1 ^1A2 -7.5967781951 2 ^1A2 -7.4387292085 3 ^1A2 -7.3456259019 1 ^3A2 -7.5962515141 2 ^3A2 -7.4517049226 3 ^3A2 -7.3407233903 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 116.166 16.920 Date and time (Linux) : Wed Oct 9 17:22:08 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 56 seconds Total wall time used in DALTON: 16.97 seconds Date and time (Linux) : Wed Oct 9 17:22:08 2019 Host name : nazare087.cluster