************************************************************************ *************** 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 14:36:43 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 8 : 0.00000000 0.00000000 0.42864927 Isotope 1 6 : 0.00000000 0.00000000 -0.57135073 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.5713507257 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.919934 0.000000 1.000000 0.000000 IC 1.919934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 263227.28 MHz ( 8.780317 cm-1) @ Nuclear repulsion energy : 48.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00108984 0.00277010 0.00924005 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.10 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.748212 -11.466834 -1.718899 -0.782691 -0.253684 -0.034579 Huckel EWMO eigenvalues for symmetry : 2 -0.882841 -0.140259 Huckel EWMO eigenvalues for symmetry : 3 -0.882841 -0.140259 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:43 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 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.643879415 5.77D+00 -1.07D+02 5 1 1 0 Virial theorem: -V/T = 1.895836 @ MULPOP C -0.53; O 0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.914335931 1.84D+00 -1.27D+00 5 1 1 0 Virial theorem: -V/T = 1.846240 @ MULPOP C -0.13; O 0.13; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.016367838 2.96D-01 -1.02D-01 5 1 1 0 Virial theorem: -V/T = 1.868874 @ MULPOP C -0.56; O 0.56; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.023574635 7.52D-02 -7.21D-03 5 1 1 0 Virial theorem: -V/T = 1.869111 @ MULPOP C -0.58; O 0.58; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -108.024071740 1.83D-02 -4.97D-04 5 1 1 0 Virial theorem: -V/T = 1.869096 @ MULPOP C -0.60; O 0.60; ----------------------------------------------------------------------------- @ 6 -108.024096996 2.01D-03 -2.53D-05 5 1 1 0 Virial theorem: -V/T = 1.869020 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 7 -108.024097390 3.80D-04 -3.94D-07 5 1 1 0 Virial theorem: -V/T = 1.869027 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 8 -108.024097402 3.14D-05 -1.22D-08 5 1 1 0 Virial theorem: -V/T = 1.869024 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 9 -108.024097402 5.41D-06 -1.18D-10 5 1 1 0 Virial theorem: -V/T = 1.869024 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 10 -108.024097402 6.00D-07 -3.24D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -108.024097402123 6.00D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.93441935 -11.71403594 -1.55280636 -0.66808028 -0.44670180 0.38398354 0.60035556 1.11929783 1.33482370 1.73365727 2.37398028 2.76231759 3.28400425 4.64591993 5.86665467 11.32278509 2 B1 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255 4.25398221 3 B2 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255 4.25398221 4 A2 1.33482370 3.28400425 E(LUMO) : 0.33614297 au (symmetry 2) - E(HOMO) : -0.44670180 au (symmetry 1) ------------------------------------------ gap : 0.78284478 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.037 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -108.024097402123 @ Nuclear repulsion: 48.000000000000 @ Electronic energy: -156.024097402123 @ Final gradient norm: 0.000000600349 Date and time (Linux) : Wed Oct 9 14:36:43 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 C :s -0.0027 -0.9893 0.0905 -0.0924 0.0117 -0.1068 0.0240 2 C :s 0.0274 -0.0118 -0.7840 0.5490 0.5350 -0.2719 -0.2614 3 C :s -0.0122 0.0038 0.3257 -0.3256 0.2729 -2.3562 1.6080 4 C :pz -0.0049 -0.0682 -0.5752 0.8145 -0.7338 -0.2298 0.8180 5 C :pz 0.0008 0.0255 0.2295 -0.3013 0.0835 -1.5013 -1.4140 6 C :dxx -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845 7 C :dyy -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845 8 C :dzz -0.0073 -0.0242 -0.0803 0.1294 -0.0776 -0.0039 -0.1675 9 O :s -1.0030 0.0649 0.0916 -0.0949 0.0377 -0.0498 -0.0030 10 O :s -0.0257 -0.0049 -0.8279 -0.2415 -0.2545 0.1892 0.1310 11 O :s 0.0197 0.0458 0.6246 -0.7679 0.1967 2.7003 -0.7000 12 O :pz 0.0271 0.0623 0.2721 -1.1437 0.1266 0.1840 -0.1438 13 O :pz -0.0162 -0.0394 -0.2694 0.3676 -0.1801 -0.0776 1.0589 14 O :dxx 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151 15 O :dyy 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151 16 O :dzz -0.0017 -0.0060 -0.0072 0.0093 -0.0173 -0.0375 -0.0254 Orbital 8 9 10 11 12 13 14 1 C :s 0.8014 -0.0000 -0.2629 1.0161 0.3534 0.0000 1.3067 2 C :s 3.4063 -0.0000 -1.1778 4.2838 0.2898 0.0000 2.4509 3 C :s -2.1972 0.0000 -1.3957 -0.6182 -0.2618 -0.0000 -0.7092 4 C :pz -0.4852 -0.0000 -0.5852 -0.1982 0.7994 0.0000 -1.4283 5 C :pz -0.0341 0.0000 -1.1128 0.2742 0.1909 -0.0000 0.7133 6 C :dxx 0.2793 -0.4774 0.2671 0.0895 1.1500 -0.3490 0.6153 7 C :dyy 0.2793 0.4774 0.2671 0.0895 1.1500 0.3490 0.6153 8 C :dzz 0.2800 -0.0000 -0.6469 -0.8200 0.9356 -0.0000 -0.1422 9 O :s 0.1250 0.0000 -0.1070 0.7480 0.4854 -0.0000 1.1318 10 O :s 0.3607 0.0000 -0.9654 2.5011 1.7000 -0.0000 3.5893 11 O :s -2.0921 -0.0000 4.6296 -5.4999 -5.6465 0.0000 -6.2154 12 O :pz -1.1345 -0.0000 -0.0846 0.9309 -0.4843 0.0000 0.0628 13 O :pz 2.8182 0.0000 0.5113 0.8804 1.6073 -0.0000 2.1793 14 O :dxx -0.0753 -0.0401 -0.0747 0.0660 -0.2239 0.5900 0.3490 15 O :dyy -0.0753 0.0401 -0.0747 0.0660 -0.2239 -0.5900 0.3490 16 O :dzz 0.0876 0.0000 -0.1524 0.2390 0.4387 -0.0000 -0.5700 Orbital 15 1 C :s 0.8798 2 C :s 2.8026 3 C :s 0.2073 4 C :pz 1.4722 5 C :pz 0.0854 6 C :dxx 0.1168 7 C :dyy 0.1168 8 C :dzz 0.4415 9 O :s -0.6327 10 O :s -4.1914 11 O :s -3.1690 12 O :pz 0.1565 13 O :pz 0.6072 14 O :dxx 0.8632 15 O :dyy 0.8632 16 O :dzz 0.9480 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878 2 C :px -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605 3 C :dxz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825 4 O :px 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070 5 O :px -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239 6 O :dxz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878 2 C :py -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605 3 C :dyz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825 4 O :py 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070 5 O :py -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239 6 O :dyz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9548 -0.6980 2 O :dxy 0.0803 1.1800 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:43 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -108.2368196498988624 Iter. 1: Coupled cluster CC2 energy : -108.2367793216134260 Iter. 2: Coupled cluster CC2 energy : -108.2376629846116032 Iter. 3: Coupled cluster CC2 energy : -108.2377469281156692 Iter. 4: Coupled cluster CC2 energy : -108.2377314530871502 Iter. 5: Coupled cluster CC2 energy : -108.2377321597527242 Iter. 6: Coupled cluster CC2 energy : -108.2377324236599065 Iter. 7: Coupled cluster CC2 energy : -108.2377323880588449 Iter. 8: Coupled cluster CC2 energy : -108.2377323795987678 CC2 energy converged to within 0.10D-07 is -108.237732379599 Final 2-norm of the CC vector function: 8.12348335D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0240974021 Total MP2 energy: -108.2368196499 Total CC2 energy: -108.2377323796 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5301131055 14.4251113885 2 0.6403064373 17.4236244784 3 0.7426697992 20.2090732459 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.707619274098008 @@ 1 2 -107.597425942265758 @@ 1 3 -107.495062580447112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6510 % Double Excitation Contribution : 2.3490 % ||T1||/||T2|| : 6.4475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.036544 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.078192 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.049731 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.045463 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.045463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0459 % Double Excitation Contribution : 2.9541 % ||T1||/||T2|| : 5.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.961320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 3 | 34 23 | 584 | -0.034785 | | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.061923 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.051357 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.051725 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043166 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.040370 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043166 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.040370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5928 % Double Excitation Contribution : 1.4072 % ||T1||/||T2|| : 8.3705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.969806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.024500 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.063920 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.031449 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.031449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023725 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5130091404 13.9596888214 2 0.5915751414 16.0975784609 3 0.5993944380 16.3103523465 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.724723239243758 @@ 1 2 -107.646157238229932 @@ 1 3 -107.638337941569873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3852 % Double Excitation Contribution (+/-): 0.1424 % / 0.4724 % ||T1||/||T2|| : 12.7147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032787 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.025757 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.016664 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022115 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.016664 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7716 % Double Excitation Contribution (+/-): 0.0611 % / 0.1673 % ||T1||/||T2|| : 20.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.208240 | | 1 1 | 2 5 | 46 | | 0.955580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.012395 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.012591 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.009984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199771 Printed all double excitations greater than 0.009559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1283 % Double Excitation Contribution (+/-): 0.2810 % / 0.5907 % ||T1||/||T2|| : 10.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.959224 | | 1 1 | 2 5 | 46 | | -0.211708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.026664 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.019874 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.026676 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.020766 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.019126 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.020766 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.019126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018673 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4761646204 12.9570984341 2 0.6021493267 16.3853166819 3 0.8564180598 23.3043208700 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.761567759155113 @@ 2 2 -107.635583052851345 @@ 2 3 -107.381314319784579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5539 % Double Excitation Contribution : 2.4461 % ||T1||/||T2|| : 6.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.981053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.048142 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099020 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053354 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.033322 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.032864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.031280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7479 % Double Excitation Contribution : 3.2521 % ||T1||/||T2|| : 5.4543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.970405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062223 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046961 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057552 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048667 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.049493 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047318 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.059428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196721 Printed all double excitations greater than 0.036067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5930 % Double Excitation Contribution : 1.4070 % ||T1||/||T2|| : 8.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | -0.248808 | | 2 1 | 2 5 | 22 | | 0.950708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.029010 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.024438 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.035884 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.027353 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.029231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023724 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4198302683 11.4241627324 2 0.5940195784 16.1640949768 3 0.7915156960 21.5382377114 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.817902111344978 @@ 2 2 -107.643712801172853 @@ 2 3 -107.446216683622595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6101 % Double Excitation Contribution (+/-): 0.0750 % / 0.3149 % ||T1||/||T2|| : 15.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.986386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029556 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017235 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015679 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.015708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.3420 % / 0.7917 % ||T1||/||T2|| : 9.3386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.980037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030435 | | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.024839 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023447 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.024092 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023876 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.021409 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024747 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.021694 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023665 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.029878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6406 % Double Excitation Contribution (+/-): 0.0893 % / 0.2701 % ||T1||/||T2|| : 16.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.957337 | | 2 1 | 3 5 | 23 | | 0.237366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015572 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.013791 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.018190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.011990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4761646204 12.9570984341 2 0.6021493267 16.3853166819 3 0.8564180598 23.3043208700 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.761567759155128 @@ 3 2 -107.635583052851345 @@ 3 3 -107.381314319784579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5539 % Double Excitation Contribution : 2.4461 % ||T1||/||T2|| : 6.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.981053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.048142 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099020 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053354 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.032864 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.033322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.031280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7479 % Double Excitation Contribution : 3.2521 % ||T1||/||T2|| : 5.4543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.970405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062223 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046961 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.049493 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047318 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057552 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048667 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.059428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196721 Printed all double excitations greater than 0.036067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5930 % Double Excitation Contribution : 1.4070 % ||T1||/||T2|| : 8.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | -0.248808 | | 3 1 | 2 5 | 22 | | 0.950708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.029010 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.024438 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.027353 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.035884 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.029231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023724 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4198302683 11.4241627324 2 0.5940195784 16.1640949768 3 0.7915156960 21.5382377114 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.817902111344992 @@ 3 2 -107.643712801172867 @@ 3 3 -107.446216683622580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6101 % Double Excitation Contribution (+/-): 0.0750 % / 0.3149 % ||T1||/||T2|| : 15.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.986386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029556 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017235 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015708 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.3420 % / 0.7917 % ||T1||/||T2|| : 9.3386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.980037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030435 | | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.024839 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024747 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023665 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023447 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.024092 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023876 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.029878 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.021409 | | 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.021694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6406 % Double Excitation Contribution (+/-): 0.0893 % / 0.2701 % ||T1||/||T2|| : 16.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.957337 | | 3 1 | 3 5 | 23 | | 0.237366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015572 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.013791 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.018190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.011990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0836533171 29.4877067616 2 1.0875325048 29.5932648299 3 1.3268984649 36.1067439373 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.154079062514271 @@ 4 2 -107.150199874762038 @@ 4 3 -106.910833914650411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6803 % Double Excitation Contribution : 3.3197 % ||T1||/||T2|| : 5.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690690 | | 3 2 | 1 1 | 11 | | 0.690690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.046990 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.037850 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.051338 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.051338 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.037850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0094 % Double Excitation Contribution : 2.9906 % ||T1||/||T2|| : 5.6954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690938 | | 3 2 | 1 1 | 11 | | -0.690938 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.035489 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.051341 | | 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.035489 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.051341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2011 % Double Excitation Contribution : 3.7989 % ||T1||/||T2|| : 5.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.961826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.153848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0695331147 29.1034765081 2 1.0872359607 29.5851954538 3 1.2837018574 34.9313044538 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.168199264945613 @@ 4 2 -107.150496418887087 @@ 4 3 -106.954030522160281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0093 % Double Excitation Contribution (+/-): 0.3133 % / 0.6774 % ||T1||/||T2|| : 9.9968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691698 | | 3 2 | 1 1 | 11 | | 0.691698 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.025184 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.025184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.3452 % / 0.8158 % ||T1||/||T2|| : 9.2265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.697242 | | 3 2 | 1 1 | 11 | | -0.697242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.023706 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.025889 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.025889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7190 % Double Excitation Contribution (+/-): 0.0557 % / 0.2254 % ||T1||/||T2|| : 18.8375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.981961 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.011309 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.013904 | | 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | -0.013482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199719 Printed all double excitations greater than 0.010602 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -108.2377323795987678 Iter. 1: Coupled cluster CCSD energy : -108.2486683560595253 Iter. 2: Coupled cluster CCSD energy : -108.2516622399898267 Iter. 3: Coupled cluster CCSD energy : -108.2516542802806612 Iter. 4: Coupled cluster CCSD energy : -108.2516550544245746 Iter. 5: Coupled cluster CCSD energy : -108.2516549061120656 Iter. 6: Coupled cluster CCSD energy : -108.2516550057657412 Iter. 7: Coupled cluster CCSD energy : -108.2516551153073010 Iter. 8: Coupled cluster CCSD energy : -108.2516551168965435 CCSD energy converged to within 0.10D-07 is -108.251655116897 Final 2-norm of the CC vector function: 1.06022406D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2377323796 Total CCSD energy: -108.2516551169 +--------------------------------------------+ ! 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: 3902 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 0.5259424203 14.3116212709 2 0.6395566099 17.4032206370 3 0.7370097242 20.0550547728 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.725712696605640 @@ 1 2 -107.612098506958674 @@ 1 3 -107.514645392655098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3466 % Double Excitation Contribution : 3.6534 % ||T1||/||T2|| : 5.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.041042 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.105589 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063176 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.051571 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.051571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4276 % Double Excitation Contribution : 3.5724 % ||T1||/||T2|| : 5.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.955879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.067651 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.059148 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.061578 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.038802 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.038348 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.038802 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.038348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3024 % Double Excitation Contribution : 2.6976 % ||T1||/||T2|| : 6.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.960726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.034041 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.104435 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043384 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032849 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.5101865352 13.8828818268 2 0.5926846759 16.1277704323 3 0.5983041271 16.2806834760 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.741468581744272 @@ 1 2 -107.658970440960545 @@ 1 3 -107.653350989830130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0904 % Double Excitation Contribution (+/-): 0.1497 % / 0.7599 % ||T1||/||T2|| : 10.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046169 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030709 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.025809 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.025809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6312 % Double Excitation Contribution (+/-): 0.0808 % / 0.2881 % ||T1||/||T2|| : 16.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.246806 | | 1 1 | 2 5 | 46 | | 0.945716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012277 | | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.019325 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0000 % Double Excitation Contribution (+/-): 0.2840 % / 0.7160 % ||T1||/||T2|| : 9.9500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.951175 | | 1 1 | 2 5 | 46 | | -0.245007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.026301 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.025338 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.035006 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.020054 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.020054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.020000 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.4694899265 12.7754707739 2 0.6033752053 16.4186745334 3 0.8538673186 23.2349116705 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.782165190354121 @@ 2 2 -107.648279911624272 @@ 2 3 -107.397787798306126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058312 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.145442 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.069040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2203 % Double Excitation Contribution : 3.7797 % ||T1||/||T2|| : 5.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.966712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062607 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046942 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055251 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048277 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.045112 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.045380 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.081328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6509 % Double Excitation Contribution : 2.3491 % ||T1||/||T2|| : 6.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | -0.261248 | | 2 1 | 2 5 | 22 | | 0.942503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.036868 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033162 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.048996 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.034978 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.040188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030654 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.4178765365 11.3709989870 2 0.5946191004 16.1804088004 3 0.7890267756 21.4705107433 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.833778580398516 @@ 2 2 -107.657036016467373 @@ 2 3 -107.462628341277849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3473 % Double Excitation Contribution (+/-): 0.0790 % / 0.5737 % ||T1||/||T2|| : 12.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.985060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045690 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023801 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018572 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.018838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7327 % Double Excitation Contribution (+/-): 0.3197 % / 0.9476 % ||T1||/||T2|| : 8.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.978444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031787 | | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.025472 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023051 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.022851 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022869 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.041479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.1108 % / 0.5367 % ||T1||/||T2|| : 12.3867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.955908 | | 2 1 | 3 5 | 23 | | 0.234930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024688 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025115 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025020 | | 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016094 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.4694899265 12.7754707739 2 0.6033752053 16.4186745334 3 0.8538673186 23.2349116705 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.782165190354121 @@ 3 2 -107.648279911624272 @@ 3 3 -107.397787798306126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058312 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.145442 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.069040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2203 % Double Excitation Contribution : 3.7797 % ||T1||/||T2|| : 5.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.966712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062607 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046942 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.045112 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.045380 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055251 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048277 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.081328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6509 % Double Excitation Contribution : 2.3491 % ||T1||/||T2|| : 6.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | -0.261248 | | 3 1 | 2 5 | 22 | | 0.942503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.036868 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033162 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.034978 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.048996 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.040188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030654 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.4178765365 11.3709989870 2 0.5946191004 16.1804088004 3 0.7890267756 21.4705107433 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.833778580398516 @@ 3 2 -107.657036016467373 @@ 3 3 -107.462628341277835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3473 % Double Excitation Contribution (+/-): 0.0790 % / 0.5737 % ||T1||/||T2|| : 12.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.985060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045690 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023801 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018838 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.018572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7327 % Double Excitation Contribution (+/-): 0.3197 % / 0.9476 % ||T1||/||T2|| : 8.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.978444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031787 | | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.025472 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.022851 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022869 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023051 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.041479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.1108 % / 0.5367 % ||T1||/||T2|| : 12.3867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.955908 | | 3 1 | 3 5 | 23 | | 0.234930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024688 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025115 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025020 | | 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016094 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 1.0704482221 29.1283778489 2 1.0827720682 29.4637267607 3 1.1686382633 31.8002647846 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.181206894780161 @@ 4 2 -107.168883048657136 @@ 4 3 -107.083016853615320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5116 % Double Excitation Contribution : 14.4884 % ||T1||/||T2|| : 2.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.647962 | | 3 2 | 1 1 | 11 | | 0.647962 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.291029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.184945 Printed all double excitations greater than 0.076127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.685638 | | 3 2 | 1 1 | 11 | | -0.685638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.052156 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.052156 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.065567 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.065567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8597 % Double Excitation Contribution : 85.1403 % ||T1||/||T2|| : 0.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.222530 | | 3 2 | 1 1 | 11 | | 0.222530 | | 4 1 | 1 5 | 9 | | -0.217078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.240995 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.240995 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.077096 Printed all double excitations greater than 0.184543 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 1.0656064561 28.9966266924 2 1.0674486902 29.0467564330 3 1.1389213709 30.9916270088 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.186048660840214 @@ 4 2 -107.184206426713260 @@ 4 3 -107.112733745986418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6771 % Double Excitation Contribution (+/-): 0.3065 % / 1.0164 % ||T1||/||T2|| : 8.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691050 | | 3 2 | 1 1 | 11 | | 0.691050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.033343 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.033343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0902 % Double Excitation Contribution (+/-): 0.3537 % / 7.5561 % ||T1||/||T2|| : 3.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672649 | | 3 2 | 1 1 | 11 | | -0.672649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.230406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191927 Printed all double excitations greater than 0.056249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9716 % Double Excitation Contribution (+/-): 5.5454 % / 49.4829 % ||T1||/||T2|| : 0.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.469875 | | 3 2 | 1 1 | 11 | | -0.469875 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.264363 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.218610 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.264363 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.564893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.134122 Printed all double excitations greater than 0.148362 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -108.2516551168965435 Iter. 1: Coupled cluster CC3 energy : -108.2547996417176108 Iter. 2: Coupled cluster CC3 energy : -108.2548872867014893 Iter. 3: Coupled cluster CC3 energy : -108.2549556151974741 Iter. 4: Coupled cluster CC3 energy : -108.2549597198901807 Iter. 5: Coupled cluster CC3 energy : -108.2549587311852832 Iter. 6: Coupled cluster CC3 energy : -108.2549587539539715 Iter. 7: Coupled cluster CC3 energy : -108.2549587852081601 Iter. 8: Coupled cluster CC3 energy : -108.2549587871139636 CC3 energy converged to within 0.10D-07 is -108.254958787114 Final 2-norm of the CC vector function: 2.12471534D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2516551169 Total CC3 energy: -108.2549587871 +--------------------------------------------+ ! 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: 3902 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= 0.737010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5270447194 14.3416163560 2 0.6404985910 17.4288532465 3 0.7361683449 20.0321596756 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.727914067693305 @@ 1 2 -107.614460196081623 @@ 1 3 -107.518790442238469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8075 % Double Excitation Contribution : 4.1925 % ||T1||/||T2|| : 4.7804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046506 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112793 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065714 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055330 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5620 % Double Excitation Contribution : 4.4380 % ||T1||/||T2|| : 4.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.949610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.080031 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.062959 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.073273 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045874 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9908 % Double Excitation Contribution : 3.0092 % ||T1||/||T2|| : 5.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.959287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.037881 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.106968 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.048875 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.048875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 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= 0.736168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527044 14.341608 2 0.640497 17.428821 3 0.736168 20.032158 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 -107.518790521339582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8075 % Double Excitation Contribution : 4.1925 % ||T1||/||T2|| : 4.7804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046506 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112793 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065714 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055330 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5620 % Double Excitation Contribution : 4.4380 % ||T1||/||T2|| : 4.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.949611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.080031 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.062959 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.073273 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045874 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9908 % Double Excitation Contribution : 3.0092 % ||T1||/||T2|| : 5.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.959288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.037881 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.106968 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.048875 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.048875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 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= 0.640497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527034 14.341333 2 0.640466 17.427959 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.614493053930985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8228 % Double Excitation Contribution : 4.1772 % ||T1||/||T2|| : 4.7895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046329 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112579 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065658 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055233 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195778 Printed all double excitations greater than 0.040877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5901 % Double Excitation Contribution : 4.4099 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.949819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.079614 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.062864 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.072861 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045652 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.041999 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527023 14.341029 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.727935649488501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8397 % Double Excitation Contribution : 4.1603 % ||T1||/||T2|| : 4.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046138 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112343 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065595 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055128 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040794 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.598304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5116228402 13.9219656748 2 0.5940072934 16.1637606855 3 0.6003354523 16.3359586487 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.743335946931111 @@ 1 2 -107.660951493666204 @@ 1 3 -107.654623334764779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1691 % / 0.8560 % ||T1||/||T2|| : 9.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049126 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032419 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027531 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6078 % Double Excitation Contribution (+/-): 0.0834 % / 0.3088 % ||T1||/||T2|| : 15.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.959903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012548 | | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021634 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.199607 Printed all double excitations greater than 0.012525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7650 % Double Excitation Contribution (+/-): 0.3581 % / 0.8768 % ||T1||/||T2|| : 8.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.957400 | | 1 1 | 2 5 | 46 | | -0.209988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.029176 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.030426 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.040808 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023364 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022226 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= 0.600335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511624 13.922009 2 0.594008 16.163783 3 0.600340 16.336074 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.654619088367014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1691 % / 0.8560 % ||T1||/||T2|| : 9.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049125 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032419 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027531 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6078 % Double Excitation Contribution (+/-): 0.0834 % / 0.3088 % ||T1||/||T2|| : 15.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.959927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012545 | | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021636 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.199607 Printed all double excitations greater than 0.012524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7650 % Double Excitation Contribution (+/-): 0.3582 % / 0.8768 % ||T1||/||T2|| : 8.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.957421 | | 1 1 | 2 5 | 46 | | -0.209883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.029177 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.030427 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.040808 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023364 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022226 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= 0.594008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511619 13.921874 2 0.594006 16.163713 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.660953250277231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1691 % / 0.8560 % ||T1||/||T2|| : 9.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049126 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032419 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027531 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6078 % Double Excitation Contribution (+/-): 0.0834 % / 0.3088 % ||T1||/||T2|| : 15.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.959928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012545 | | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021636 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.199607 Printed all double excitations greater than 0.012524 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511607 13.921547 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.743351323675256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.1686 % / 0.8540 % ||T1||/||T2|| : 9.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049057 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032387 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027496 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020225 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.853867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4702887683 12.7972083631 2 0.6046881311 16.4544010623 3 0.8535725115 23.2268895604 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.784670018842263 @@ 2 2 -107.650270656025413 @@ 2 3 -107.401386275653167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2038 % Double Excitation Contribution : 4.7962 % ||T1||/||T2|| : 4.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.968504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1815 % Double Excitation Contribution : 4.8185 % ||T1||/||T2|| : 4.4445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.961174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064706 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052132 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053680 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049229 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.096873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | -0.246138 | | 2 1 | 2 5 | 22 | | 0.945154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051177 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.036689 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.042330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.853573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470289 12.797206 2 0.604688 16.454392 3 0.853573 23.226892 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 -107.401386173198446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2038 % Double Excitation Contribution : 4.7962 % ||T1||/||T2|| : 4.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.968504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1815 % Double Excitation Contribution : 4.8185 % ||T1||/||T2|| : 4.4445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.961174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064706 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052132 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053680 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049229 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.096873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | -0.246138 | | 2 1 | 2 5 | 22 | | 0.945154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051177 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.036689 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.042330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.604688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470247 12.796069 2 0.604604 16.452104 Converged root to diff. 0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.650355065360429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2407 % Double Excitation Contribution : 4.7593 % ||T1||/||T2|| : 4.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.968717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064651 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152026 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195183 Printed all double excitations greater than 0.043632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2671 % Double Excitation Contribution : 4.7329 % ||T1||/||T2|| : 4.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.961626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.075326 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051549 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063990 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051922 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053011 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049016 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.095533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043510 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470229 12.795592 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.784729432998404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2582 % Double Excitation Contribution : 4.7418 % ||T1||/||T2|| : 4.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.968806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064394 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.151780 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043551 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.789027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4193968514 11.4123688596 2 0.5961213273 16.2212864716 3 0.7882328855 21.4489078937 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.835561935724982 @@ 2 2 -107.658837459863662 @@ 2 3 -107.466725901635797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2755 % Double Excitation Contribution (+/-): 0.0894 % / 0.6352 % ||T1||/||T2|| : 11.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019646 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.4073 % / 1.2028 % ||T1||/||T2|| : 7.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.976411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 | | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027149 | | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.049314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2769 % Double Excitation Contribution (+/-): 0.1263 % / 0.5968 % ||T1||/||T2|| : 11.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.955877 | | 2 1 | 3 5 | 23 | | 0.236693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 | | 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017007 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= 0.788233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419396 11.412354 2 0.596119 16.221228 3 0.788233 21.448912 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 -107.466725734267669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2755 % Double Excitation Contribution (+/-): 0.0894 % / 0.6352 % ||T1||/||T2|| : 11.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019646 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.4073 % / 1.2028 % ||T1||/||T2|| : 7.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.976411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 | | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027149 | | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.049314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2769 % Double Excitation Contribution (+/-): 0.1263 % / 0.5968 % ||T1||/||T2|| : 11.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.955877 | | 2 1 | 3 5 | 23 | | 0.236693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 | | 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017007 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= 0.596119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419343 11.410906 2 0.596039 16.219053 Converged root to diff. 0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.658919535552400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2796 % Double Excitation Contribution (+/-): 0.0887 % / 0.6316 % ||T1||/||T2|| : 11.7397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047639 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024492 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019591 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4119 % Double Excitation Contribution (+/-): 0.4015 % / 1.1866 % ||T1||/||T2|| : 7.8719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.976546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038228 | | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.027956 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026890 | | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.026787 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.048798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025204 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419300 11.409744 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.835658413543925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.0882 % / 0.6288 % ||T1||/||T2|| : 11.7674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047538 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024466 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019546 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.853867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4702887683 12.7972083631 2 0.6046881311 16.4544010623 3 0.8535725115 23.2268895604 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.784670018842277 @@ 3 2 -107.650270656025413 @@ 3 3 -107.401386275653195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2038 % Double Excitation Contribution : 4.7962 % ||T1||/||T2|| : 4.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.968504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1815 % Double Excitation Contribution : 4.8185 % ||T1||/||T2|| : 4.4445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.961174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053680 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049229 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064706 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052132 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.096873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | -0.246138 | | 3 1 | 2 5 | 22 | | 0.945154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.036689 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051177 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.042330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.853573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470289 12.797206 2 0.604688 16.454392 3 0.853573 23.226892 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 -107.401386173198460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2038 % Double Excitation Contribution : 4.7962 % ||T1||/||T2|| : 4.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.968504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1815 % Double Excitation Contribution : 4.8185 % ||T1||/||T2|| : 4.4445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.961174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053680 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049229 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064706 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052132 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.096873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | -0.246138 | | 3 1 | 2 5 | 22 | | 0.945154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.036689 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051177 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.042330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.604688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470247 12.796069 2 0.604604 16.452104 Converged root to diff. 0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.650355065360429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2407 % Double Excitation Contribution : 4.7593 % ||T1||/||T2|| : 4.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.968717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064651 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152026 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195183 Printed all double excitations greater than 0.043632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2671 % Double Excitation Contribution : 4.7329 % ||T1||/||T2|| : 4.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.961626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.075326 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051549 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053011 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049016 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063990 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051922 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.095533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043510 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470229 12.795592 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.784729432998404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2582 % Double Excitation Contribution : 4.7418 % ||T1||/||T2|| : 4.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.968806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064394 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.151780 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043551 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.789027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4193968514 11.4123688596 2 0.5961213273 16.2212864716 3 0.7882328855 21.4489078937 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.835561935724982 @@ 3 2 -107.658837459863662 @@ 3 3 -107.466725901635812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2755 % Double Excitation Contribution (+/-): 0.0894 % / 0.6352 % ||T1||/||T2|| : 11.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019978 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.4073 % / 1.2028 % ||T1||/||T2|| : 7.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.976411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 | | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027149 | | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.049314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2769 % Double Excitation Contribution (+/-): 0.1263 % / 0.5968 % ||T1||/||T2|| : 11.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.955877 | | 3 1 | 3 5 | 23 | | 0.236693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 | | 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017007 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= 0.788233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419396 11.412354 2 0.596119 16.221228 3 0.788233 21.448912 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 -107.466725734267683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2755 % Double Excitation Contribution (+/-): 0.0894 % / 0.6352 % ||T1||/||T2|| : 11.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019978 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.4073 % / 1.2028 % ||T1||/||T2|| : 7.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.976411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 | | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027149 | | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.049314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2769 % Double Excitation Contribution (+/-): 0.1263 % / 0.5968 % ||T1||/||T2|| : 11.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.955877 | | 3 1 | 3 5 | 23 | | 0.236693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 | | 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017007 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= 0.596119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419343 11.410906 2 0.596039 16.219053 Converged root to diff. 0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.658919535552400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2796 % Double Excitation Contribution (+/-): 0.0887 % / 0.6316 % ||T1||/||T2|| : 11.7397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047639 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024492 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019919 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4119 % Double Excitation Contribution (+/-): 0.4015 % / 1.1866 % ||T1||/||T2|| : 7.8719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.976546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038228 | | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.027956 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026890 | | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.026787 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.048798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025204 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419300 11.409744 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.835658413543925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.0882 % / 0.6288 % ||T1||/||T2|| : 11.7674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047538 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024466 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019873 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 1.168638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0539195676 28.6786102790 2 1.0829940724 29.4697678006 3 1.1108603390 30.2280474878 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.201039219562873 @@ 4 2 -107.171964714736347 @@ 4 3 -107.144098448125305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1274 % Double Excitation Contribution : 48.8726 % ||T1||/||T2|| : 1.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.496905 | | 3 2 | 1 1 | 11 | | 0.496905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.162102 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.162102 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.597051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.143007 Printed all double excitations greater than 0.139818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0280 % Double Excitation Contribution : 5.9720 % ||T1||/||T2|| : 3.9680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.680279 | | 3 2 | 1 1 | 11 | | -0.680279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.060868 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.060868 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.076524 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.076524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0395 % Double Excitation Contribution : 58.9605 % ||T1||/||T2|| : 0.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.444020 | | 3 2 | 1 1 | 11 | | 0.444020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.351600 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.351600 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.535757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.128124 Printed all double excitations greater than 0.153572 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= 1.110860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.054541 28.695514 2 1.083011 29.470224 3 1.111806 30.253792 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= 1.111806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.054531 28.695259 2 1.083012 29.470248 3 1.111792 30.253388 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.143167212930408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.2443 % Double Excitation Contribution : 47.7557 % ||T1||/||T2|| : 1.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.502486 | | 3 2 | 1 1 | 11 | | 0.502486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.157932 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.157932 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.590112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.144560 Printed all double excitations greater than 0.138211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0801 % Double Excitation Contribution : 5.9199 % ||T1||/||T2|| : 3.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.680469 | | 3 2 | 1 1 | 11 | | -0.680469 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.060702 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.060702 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.076312 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.076312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2638 % Double Excitation Contribution : 59.7362 % ||T1||/||T2|| : 0.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.439403 | | 3 2 | 1 1 | 11 | | 0.439403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.347524 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.347524 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.548150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.126908 Printed all double excitations greater than 0.154578 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= 1.083012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.054824 28.703229 2 1.083018 29.470408 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.171941193846067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7896 % Double Excitation Contribution : 47.2104 % ||T1||/||T2|| : 1.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.505192 | | 3 2 | 1 1 | 11 | | 0.505192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.156006 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.156006 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.586622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.145313 Printed all double excitations greater than 0.137420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1030 % Double Excitation Contribution : 5.8970 % ||T1||/||T2|| : 3.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.680550 | | 3 2 | 1 1 | 11 | | -0.680550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.060621 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.060621 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.076212 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.076212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048567 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.054824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.055102 28.710777 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.055099 28.710707 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.199859681232127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.3061 % Double Excitation Contribution : 46.6939 % ||T1||/||T2|| : 1.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.507739 | | 3 2 | 1 1 | 11 | | 0.507739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.154088 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.154088 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.583335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.146022 Printed all double excitations greater than 0.136666 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 1.138921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0320231877 28.0827794734 2 1.0666739842 29.0256756120 3 1.0697902425 29.1104733124 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.222935599440191 @@ 4 2 -107.188284802870342 @@ 4 3 -107.185168544626663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0472 % Double Excitation Contribution (+/-): 3.0617 % / 47.8911 % ||T1||/||T2|| : 0.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.490874 | | 3 2 | 1 1 | 11 | | -0.490874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.239112 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.159675 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.239112 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.563361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.140067 Printed all double excitations greater than 0.142763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0603 % Double Excitation Contribution (+/-): 0.3955 % / 1.5442 % ||T1||/||T2|| : 7.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688931 | | 3 2 | 1 1 | 11 | | 0.688931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.034755 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.034755 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.038915 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.038915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5853 % Double Excitation Contribution (+/-): 21.0525 % / 19.3622 % ||T1||/||T2|| : 1.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.540913 | | 3 2 | 1 1 | 11 | | -0.540913 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.269710 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.433428 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.269710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.154383 Printed all double excitations greater than 0.127145 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= 1.069790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.033417 28.120715 2 1.066668 29.025523 3 1.071641 29.160840 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= 1.071641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.033385 28.119845 2 1.066673 29.025640 3 1.071599 29.159689 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.183359901109313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8066 % Double Excitation Contribution (+/-): 2.8033 % / 46.3900 % ||T1||/||T2|| : 1.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.499596 | | 3 2 | 1 1 | 11 | | -0.499596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.231158 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.151801 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.231158 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.557316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.142558 Printed all double excitations greater than 0.140276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1030 % Double Excitation Contribution (+/-): 0.3935 % / 1.5035 % ||T1||/||T2|| : 7.1913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689074 | | 3 2 | 1 1 | 11 | | 0.689074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.032512 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.032512 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.038784 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.038784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3834 % Double Excitation Contribution (+/-): 20.4524 % / 19.1642 % ||T1||/||T2|| : 1.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.544523 | | 3 2 | 1 1 | 11 | | -0.544523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.271792 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.426850 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.271792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.155414 Printed all double excitations greater than 0.125883 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= 1.066673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.033439 28.121304 2 1.066661 29.025326 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.188297654343174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8066 % Double Excitation Contribution (+/-): 2.8033 % / 46.3900 % ||T1||/||T2|| : 1.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.499596 | | 3 2 | 1 1 | 11 | | -0.499596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.231158 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.151801 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.231158 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.557316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.142558 Printed all double excitations greater than 0.140276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1030 % Double Excitation Contribution (+/-): 0.3935 % / 1.5035 % ||T1||/||T2|| : 7.1913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689074 | | 3 2 | 1 1 | 11 | | 0.689074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.032512 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.032512 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.038784 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.038784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027546 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.033439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034110 28.139565 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.034110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034103 28.139379 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.220855599700741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.7592 % Double Excitation Contribution (+/-): 2.6687 % / 45.5720 % ||T1||/||T2|| : 1.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.504258 | | 3 2 | 1 1 | 11 | | -0.504258 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.226832 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.147536 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.226832 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.553919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.143888 Printed all double excitations greater than 0.138911 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.0240974021 Total MP2 energy: -108.2368196499 Total CC2 energy: -108.2377323796 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5301131 | 14.42511 | 116346.377 | 97.65 | | ^1A1 | 2 | 0.6403064 | 17.42362 | 140531.018 | 97.05 | | ^1A1 | 3 | 0.7426698 | 20.20907 | 162997.179 | 98.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5130091 | 13.95969 | 112592.491 | 99.39 | | ^3A1 | 2 | 0.5915751 | 16.09758 | 129835.735 | 99.77 | | ^3A1 | 3 | 0.5993944 | 16.31035 | 131551.872 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4761646 | 12.95710 | 104506.054 | 97.55 | | ^1B1 | 2 | 0.6021493 | 16.38532 | 132156.500 | 96.75 | | ^1B1 | 3 | 0.8564181 | 23.30432 | 187962.036 | 98.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4198303 | 11.42416 | 92142.093 | 99.61 | | ^3B1 | 2 | 0.5940196 | 16.16409 | 130372.227 | 98.87 | | ^3B1 | 3 | 0.7915157 | 21.53824 | 173717.614 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4761646 | 12.95710 | 104506.054 | 97.55 | | ^1B2 | 2 | 0.6021493 | 16.38532 | 132156.500 | 96.75 | | ^1B2 | 3 | 0.8564181 | 23.30432 | 187962.036 | 98.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4198303 | 11.42416 | 92142.093 | 99.61 | | ^3B2 | 2 | 0.5940196 | 16.16409 | 130372.227 | 98.87 | | ^3B2 | 3 | 0.7915157 | 21.53824 | 173717.614 | 99.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0836533 | 29.48771 | 237834.410 | 96.68 | | ^1A2 | 2 | 1.0875325 | 29.59326 | 238685.793 | 97.01 | | ^1A2 | 3 | 1.3268985 | 36.10674 | 291220.549 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 1.0695331 | 29.10348 | 234735.384 | 99.01 | | ^3A2 | 2 | 1.0872360 | 29.58520 | 238620.709 | 98.84 | | ^3A2 | 3 | 1.2837019 | 34.93130 | 281739.989 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.7076192741 2 ^1A1 -107.5974259423 3 ^1A1 -107.4950625804 1 ^3A1 -107.7247232392 2 ^3A1 -107.6461572382 3 ^3A1 -107.6383379416 1 ^1B1 -107.7615677592 2 ^1B1 -107.6355830529 3 ^1B1 -107.3813143198 1 ^3B1 -107.8179021113 2 ^3B1 -107.6437128012 3 ^3B1 -107.4462166836 1 ^1B2 -107.7615677592 2 ^1B2 -107.6355830529 3 ^1B2 -107.3813143198 1 ^3B2 -107.8179021113 2 ^3B2 -107.6437128012 3 ^3B2 -107.4462166836 1 ^1A2 -107.1540790625 2 ^1A2 -107.1501998748 3 ^1A2 -106.9108339147 1 ^3A2 -107.1681992649 2 ^3A2 -107.1504964189 3 ^3A2 -106.9540305222 Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2377323796 Total CCSD energy: -108.2516551169 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5259424 | 14.31162 | 115431.018 | 96.35 | | ^1A1 | 2 | 0.6395566 | 17.40322 | 140366.450 | 96.43 | | ^1A1 | 3 | 0.7370097 | 20.05505 | 161754.936 | 97.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5101865 | 13.88288 | 111973.001 | 99.09 | | ^3A1 | 2 | 0.5926847 | 16.12777 | 130079.250 | 99.63 | | ^3A1 | 3 | 0.5983041 | 16.28068 | 131312.577 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4694899 | 12.77547 | 103041.128 | 95.70 | | ^1B1 | 2 | 0.6033752 | 16.41867 | 132425.550 | 96.22 | | ^1B1 | 3 | 0.8538673 | 23.23491 | 187402.213 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4178765 | 11.37100 | 91713.298 | 99.35 | | ^3B1 | 2 | 0.5946191 | 16.18041 | 130503.807 | 98.73 | | ^3B1 | 3 | 0.7890268 | 21.47051 | 173171.359 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4694899 | 12.77547 | 103041.128 | 95.70 | | ^1B2 | 2 | 0.6033752 | 16.41867 | 132425.550 | 96.22 | | ^1B2 | 3 | 0.8538673 | 23.23491 | 187402.213 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4178765 | 11.37100 | 91713.298 | 99.35 | | ^3B2 | 2 | 0.5946191 | 16.18041 | 130503.807 | 98.73 | | ^3B2 | 3 | 0.7890268 | 21.47051 | 173171.359 | 99.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0704482 | 29.12838 | 234936.227 | 85.51 | | ^1A2 | 2 | 1.0827721 | 29.46373 | 237640.998 | 95.51 | | ^1A2 | 3 | 1.1686383 | 31.80026 | 256486.450 | 14.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 1.0656065 | 28.99663 | 233873.582 | 98.68 | | ^3A2 | 2 | 1.0674487 | 29.04676 | 234277.906 | 92.09 | | ^3A2 | 3 | 1.1389214 | 30.99163 | 249964.346 | 44.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.7257126966 2 ^1A1 -107.6120985070 3 ^1A1 -107.5146453927 1 ^3A1 -107.7414685817 2 ^3A1 -107.6589704410 3 ^3A1 -107.6533509898 1 ^1B1 -107.7821651904 2 ^1B1 -107.6482799116 3 ^1B1 -107.3977877983 1 ^3B1 -107.8337785804 2 ^3B1 -107.6570360165 3 ^3B1 -107.4626283413 1 ^1B2 -107.7821651904 2 ^1B2 -107.6482799116 3 ^1B2 -107.3977877983 1 ^3B2 -107.8337785804 2 ^3B2 -107.6570360165 3 ^3B2 -107.4626283413 1 ^1A2 -107.1812068948 2 ^1A2 -107.1688830487 3 ^1A2 -107.0830168536 1 ^3A2 -107.1860486608 2 ^3A2 -107.1842064267 3 ^3A2 -107.1127337460 Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2516551169 Total CC3 energy: -108.2549587871 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5270231 | 14.34103 | 115668.208 | 95.84 | | ^1A1 | 2 | 0.6404657 | 17.42796 | 140565.979 | 95.59 | | ^1A1 | 3 | 0.7361683 | 20.03216 | 161570.257 | 96.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5116075 | 13.92155 | 112284.858 | 98.98 | | ^3A1 | 2 | 0.5940055 | 16.16371 | 130369.145 | 99.61 | | ^3A1 | 3 | 0.6003397 | 16.33607 | 131759.333 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4702294 | 12.79559 | 103203.413 | 95.26 | | ^1B1 | 2 | 0.6046037 | 16.45210 | 132695.178 | 95.27 | | ^1B1 | 3 | 0.8535726 | 23.22689 | 187337.533 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4193004 | 11.40974 | 92025.794 | 99.28 | | ^3B1 | 2 | 0.5960393 | 16.21905 | 130815.494 | 98.41 | | ^3B1 | 3 | 0.7882331 | 21.44891 | 172997.157 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4702294 | 12.79559 | 103203.413 | 95.26 | | ^1B2 | 2 | 0.6046037 | 16.45210 | 132695.178 | 95.27 | | ^1B2 | 3 | 0.8535726 | 23.22689 | 187337.533 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4193004 | 11.40974 | 92025.794 | 99.28 | | ^3B2 | 2 | 0.5960393 | 16.21905 | 130815.494 | 98.41 | | ^3B2 | 3 | 0.7882331 | 21.44891 | 172997.157 | 99.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0550991 | 28.71071 | 231567.485 | 53.31 | | ^1A2 | 2 | 1.0830176 | 29.47041 | 237694.885 | 94.10 | | ^1A2 | 3 | 1.1117916 | 30.25339 | 244010.044 | 40.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 1.0341032 | 28.13938 | 226959.414 | 51.76 | | ^3A2 | 2 | 1.0666611 | 29.02533 | 234105.057 | 98.10 | | ^3A2 | 3 | 1.0715989 | 29.15969 | 235188.768 | 60.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.7279356495 2 ^1A1 -107.6144930539 3 ^1A1 -107.5187905213 1 ^3A1 -107.7433513237 2 ^3A1 -107.6609532503 3 ^3A1 -107.6546190884 1 ^1B1 -107.7847294330 2 ^1B1 -107.6503550654 3 ^1B1 -107.4013861732 1 ^3B1 -107.8356584135 2 ^3B1 -107.6589195356 3 ^3B1 -107.4667257343 1 ^1B2 -107.7847294330 2 ^1B2 -107.6503550654 3 ^1B2 -107.4013861732 1 ^3B2 -107.8356584135 2 ^3B2 -107.6589195356 3 ^3B2 -107.4667257343 1 ^1A2 -107.1998596812 2 ^1A2 -107.1719411938 3 ^1A2 -107.1431672129 1 ^3A2 -107.2208555997 2 ^3A2 -107.1882976543 3 ^3A2 -107.1833599011 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1271.302 174.479 Date and time (Linux) : Wed Oct 9 14:39:38 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 12 seconds Total wall time used in DALTON: 2 minutes 55 seconds Date and time (Linux) : Wed Oct 9 14:39:38 2019 Host name : nazare087.cluster