************************************************************************ *************** 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 14:39:08 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.51437913 Isotope 1 6 : 0.00000000 0.00000000 -0.68562087 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 -0.6856208708 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.764705 0.000000 1.000000 0.000000 IC 2.764705 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 182796.72 MHz ( 6.097442 cm-1) @ Nuclear repulsion energy : 40.000000000000 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 0.00130781 0.00332412 0.01108807 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: 0.09 seconds Total wall time used in HERMIT: 0.05 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 -20.712894 -11.443033 -1.718455 -0.779110 -0.310509 -0.040899 Huckel EWMO eigenvalues for symmetry : 2 -0.848368 -0.174732 Huckel EWMO eigenvalues for symmetry : 3 -0.848368 -0.174732 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:08 2019 Host name : nazare062.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -109.514915345 4.68D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.944776 @ MULPOP C -0.36; O 0.36; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -110.451305736 1.46D+00 -9.36D-01 5 1 1 0 Virial theorem: -V/T = 1.899799 @ MULPOP C -0.12; O 0.12; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -110.517747265 2.48D-01 -6.64D-02 5 1 1 0 Virial theorem: -V/T = 1.917039 @ MULPOP C -0.45; O 0.45; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -110.522629467 7.01D-02 -4.88D-03 5 1 1 0 Virial theorem: -V/T = 1.917199 @ MULPOP C -0.45; O 0.45; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -110.522988952 1.54D-02 -3.59D-04 5 1 1 0 Virial theorem: -V/T = 1.917436 @ MULPOP C -0.48; O 0.48; ----------------------------------------------------------------------------- @ 6 -110.523007706 1.55D-03 -1.88D-05 5 1 1 0 Virial theorem: -V/T = 1.917360 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 7 -110.523007888 1.61D-04 -1.82D-07 5 1 1 0 Virial theorem: -V/T = 1.917369 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 8 -110.523007890 1.13D-05 -1.79D-09 5 1 1 0 Virial theorem: -V/T = 1.917368 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 9 -110.523007890 1.49D-06 -1.15D-11 5 1 1 0 Virial theorem: -V/T = 1.917368 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 10 -110.523007890 3.59D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -110.523007889973 3.59D-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 -20.72256253 -11.39133486 -1.69438238 -0.78318031 -0.46272850 0.39415988 0.61671104 1.05738956 1.33947736 1.69506844 2.26160909 2.74812229 3.18999510 4.21840240 5.75909725 8.13359643 2 B1 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635 4.05762245 3 B2 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635 4.05762245 4 A2 1.33947736 3.18999510 E(LUMO) : 0.33526702 au (symmetry 2) - E(HOMO) : -0.46272850 au (symmetry 1) ------------------------------------------ gap : 0.79799552 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -110.523007889973 @ Nuclear repulsion: 40.000000000000 @ Electronic energy: -150.523007889973 @ Final gradient norm: 0.000000359220 Date and time (Linux) : Wed Oct 9 14:39:08 2019 Host name : nazare062.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 -0.0031 0.9927 -0.1225 0.0797 -0.0055 0.0807 -0.0223 2 C :s -0.0196 0.0064 0.5997 -0.2990 -0.5920 0.1836 -0.4533 3 C :s 0.0092 0.0006 -0.2648 0.2336 -0.2883 2.2477 1.9245 4 C :pz -0.0036 0.0308 0.5666 -0.5253 0.6586 0.1699 0.8737 5 C :pz 0.0021 -0.0116 -0.2272 0.2160 -0.0868 1.6217 -1.2280 6 C :dxx 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278 7 C :dyy 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278 8 C :dzz 0.0021 0.0098 0.0831 -0.0774 0.0516 -0.0112 -0.1986 9 O :s 1.0036 -0.0248 -0.0753 0.0425 -0.0235 0.0681 0.0344 10 O :s 0.0223 0.0118 0.8101 0.3397 0.2182 -0.1560 0.1651 11 O :s -0.0099 -0.0206 -0.5102 0.4377 -0.0568 -2.5619 -0.7261 12 O :pz -0.0152 -0.0316 -0.4137 1.0112 -0.0981 -0.1386 -0.1511 13 O :pz 0.0078 0.0190 0.2876 -0.2707 0.1177 0.1412 0.9344 14 O :dxx -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173 15 O :dyy -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173 16 O :dzz 0.0008 0.0041 0.0218 -0.0169 0.0176 0.0184 -0.0493 Orbital 8 9 10 11 12 13 14 1 C :s -0.7957 -0.0000 -0.0530 0.8295 -0.1082 0.0000 -1.1980 2 C :s -3.1975 -0.0000 -0.3002 3.3093 -1.8167 0.0000 -2.4063 3 C :s 1.9954 0.0000 -1.6690 -0.1619 0.1615 -0.0000 0.6590 4 C :pz 0.3020 -0.0000 -0.2847 0.2647 0.7263 0.0000 0.8086 5 C :pz -0.1002 0.0000 -1.1979 0.5039 0.1186 -0.0000 -0.5470 6 C :dxx -0.1634 -0.4756 0.3122 0.2992 0.9326 -0.2970 -0.5052 7 C :dyy -0.1634 0.4756 0.3122 0.2992 0.9326 0.2970 -0.5052 8 C :dzz -0.2086 -0.0000 -0.6497 -0.4296 1.1240 -0.0000 0.2598 9 O :s -0.0253 0.0000 -0.0920 0.8586 -0.0032 -0.0000 -0.9876 10 O :s 0.0046 0.0000 -0.8743 2.9646 -0.0064 -0.0000 -3.3118 11 O :s 1.4983 0.0000 3.7766 -6.5328 -2.1512 0.0000 5.6367 12 O :pz 0.8946 -0.0000 -0.1098 0.7347 -0.5748 0.0000 0.1378 13 O :pz -2.3853 0.0000 0.5081 0.9361 0.9640 -0.0000 -2.0275 14 O :dxx 0.0498 -0.0496 -0.0602 0.0252 -0.1731 0.5585 -0.3690 15 O :dyy 0.0498 0.0496 -0.0602 0.0252 -0.1731 -0.5585 -0.3690 16 O :dzz -0.0984 -0.0000 -0.1148 0.3212 0.3573 0.0000 0.5292 Orbital 15 1 C :s -1.3462 2 C :s -4.5354 3 C :s 0.8549 4 C :pz -2.1279 5 C :pz 0.2426 6 C :dxx 0.0788 7 C :dyy 0.0788 8 C :dzz -0.3742 9 O :s 0.8461 10 O :s 4.7381 11 O :s 2.3565 12 O :pz -0.9268 13 O :pz -0.4739 14 O :dxx -0.8044 15 O :dyy -0.8044 16 O :dzz -0.6392 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814 2 C :px -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971 3 C :dxz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422 4 O :px 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053 5 O :px -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301 6 O :dxz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814 2 C :py -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971 3 C :dyz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422 4 O :py 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053 5 O :py -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301 6 O :dyz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9512 -0.5941 2 O :dxy 0.0992 1.1171 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:39:08 2019 Host name : nazare062.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.7226 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3913 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -110.7366043084919767 Iter. 1: Coupled cluster CC2 energy : -110.7365833263508108 Iter. 2: Coupled cluster CC2 energy : -110.7373688282998785 Iter. 3: Coupled cluster CC2 energy : -110.7374436398377497 Iter. 4: Coupled cluster CC2 energy : -110.7374287005796560 Iter. 5: Coupled cluster CC2 energy : -110.7374291065747229 Iter. 6: Coupled cluster CC2 energy : -110.7374292549701806 Iter. 7: Coupled cluster CC2 energy : -110.7374292447141073 Iter. 8: Coupled cluster CC2 energy : -110.7374292423081386 CC2 energy converged to within 0.10D-07 is -110.737429242308 Final 2-norm of the CC vector function: 3.53568710D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.5230078900 Total MP2 energy: -110.7366043085 Total CC2 energy: -110.7374292423 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5544762044 15.0880650336 2 0.7545048337 20.5311209185 3 0.7911800847 21.5291052632 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.182953037894379 @@ 1 2 -109.982924408594457 @@ 1 3 -109.946249157637951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5280 % Double Excitation Contribution : 2.4720 % ||T1||/||T2|| : 6.2812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.984885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.036129 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.082123 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.047361 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054509 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1400 % Double Excitation Contribution : 1.8600 % ||T1||/||T2|| : 7.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.557097 | | 1 1 | 2 3 | 24 | | 0.804311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.035238 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.045777 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.031362 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.031362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3774 % Double Excitation Contribution : 2.6226 % ||T1||/||T2|| : 6.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.800485 | | 1 1 | 2 3 | 24 | | -0.551397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.051741 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.036100 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.033845 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.044516 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.039544 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.044516 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.039544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032389 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5331109175 14.5066860015 2 0.6271999754 17.0669795057 3 0.7312369792 19.8979703895 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.204318324849552 @@ 1 2 -110.110229266957901 @@ 1 3 -110.006192263108616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3530 % Double Excitation Contribution (+/-): 0.1528 % / 0.4943 % ||T1||/||T2|| : 12.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.993020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031997 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.024620 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | -0.019368 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026761 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | -0.019368 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7913 % Double Excitation Contribution (+/-): 0.0506 % / 0.1581 % ||T1||/||T2|| : 21.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.989796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.009600 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.012559 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | 0.010404 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.009766 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.009766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199791 Printed all double excitations greater than 0.009137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1012 % Double Excitation Contribution (+/-): 0.3058 % / 0.5930 % ||T1||/||T2|| : 10.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.972500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.020639 | | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.021029 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.022066 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026005 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.020320 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.022634 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.022066 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026005 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.020320 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018961 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4917286584 13.3806174499 2 0.7131320048 19.4053089756 3 0.8123348951 22.1047569378 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.245700583938927 @@ 2 2 -110.024297237486394 @@ 2 3 -109.925094347205984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6021 % Double Excitation Contribution : 2.3979 % ||T1||/||T2|| : 6.3799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.983887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.043943 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090543 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.050703 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.039935 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.039099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7022 % Double Excitation Contribution : 3.2978 % ||T1||/||T2|| : 5.4151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.969100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057454 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.040831 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.036906 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.061336 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048966 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.072435 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5085 % Double Excitation Contribution : 1.4915 % ||T1||/||T2|| : 8.1269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.981817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.036046 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.032256 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.024476 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.027725 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.027138 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.028984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024425 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4158570532 11.3160460519 2 0.6921913925 18.8354859288 3 0.7490233502 20.3819621656 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.321572189077713 @@ 2 2 -110.045237849783931 @@ 2 3 -109.988405892067320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6172 % Double Excitation Contribution (+/-): 0.0782 % / 0.3046 % ||T1||/||T2|| : 16.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.979346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025164 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.016462 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017500 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (+) 470 | -0.012839 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199617 Printed all double excitations greater than 0.012374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.3381 % / 0.7635 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.967947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.029580 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.025067 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029792 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.022066 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023906 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.027124 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.024846 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6342 % Double Excitation Contribution (+/-): 0.0938 % / 0.2720 % ||T1||/||T2|| : 16.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.965271 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.015599 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012145 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.016863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.012096 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4917286584 13.3806174499 2 0.7131320048 19.4053089756 3 0.8123348951 22.1047569378 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.245700583938913 @@ 3 2 -110.024297237486380 @@ 3 3 -109.925094347205999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6021 % Double Excitation Contribution : 2.3979 % ||T1||/||T2|| : 6.3799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.983887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.043943 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090543 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.050703 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.039099 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.039935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7022 % Double Excitation Contribution : 3.2978 % ||T1||/||T2|| : 5.4151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.969100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057454 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.040831 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.036906 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072435 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050096 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.061336 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.048966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5085 % Double Excitation Contribution : 1.4915 % ||T1||/||T2|| : 8.1269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.981817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.036046 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.024476 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.032256 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.027725 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.027138 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.028984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4158570532 11.3160460519 2 0.6921913925 18.8354859288 3 0.7490233502 20.3819621656 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.321572189077713 @@ 3 2 -110.045237849783931 @@ 3 3 -109.988405892067320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6172 % Double Excitation Contribution (+/-): 0.0782 % / 0.3046 % ||T1||/||T2|| : 16.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.979346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025164 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.016462 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018078 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017500 | | 4 2 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | 0.012839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199617 Printed all double excitations greater than 0.012374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.3381 % / 0.7635 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.967947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.029580 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027124 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.024846 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023777 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.029792 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023906 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.025067 | | 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.022066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6342 % Double Excitation Contribution (+/-): 0.0938 % / 0.2720 % ||T1||/||T2|| : 16.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.965271 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.015599 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012145 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.016863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.012096 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9269528226 25.2236694003 2 0.9270472582 25.2262391238 3 1.2256572061 33.3518291446 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.810476419709104 @@ 4 2 -109.810381984104225 @@ 4 3 -109.511772036218517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4926 % Double Excitation Contribution : 2.5074 % ||T1||/||T2|| : 6.2355 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 | 12 | | 0.685415 | | 3 2 | 1 1 | 7 | | -0.685415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.035010 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038859 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038859 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.035010 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.035010 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.035010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1248 % Double Excitation Contribution : 2.8752 % ||T1||/||T2|| : 5.8121 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 | 12 | | 0.686961 | | 3 2 | 1 1 | 7 | | 0.686961 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.044998 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.040561 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.039318 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.039318 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.037381 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.037381 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.040561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.033913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8491 % Double Excitation Contribution : 2.1509 % ||T1||/||T2|| : 6.7447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | -0.691260 | | 3 2 | 2 1 | 8 | | -0.691260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007676 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 29 | -0.007676 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 31 | 0.007050 | | 3 2 1 1 | 2 2 2 1 | 7 2 | 35 | -0.019766 | | 3 2 1 1 | 4 2 2 1 | 9 2 | 37 | -0.007616 | | 3 2 1 1 | 5 2 2 1 | 10 2 | 38 | -0.008131 | | 3 2 1 1 | 1 2 3 1 | 11 2 | 39 | -0.011466 | | 3 2 1 1 | 2 2 3 1 | 12 2 | 40 | -0.008751 | | 3 2 1 1 | 3 2 3 1 | 13 2 | 41 | 0.009197 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 58 | 0.007050 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 147 | -0.006113 | | 3 2 1 1 | 2 2 1 2 | 2 7 | 170 | -0.019766 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 174 | -0.006113 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 175 | -0.013990 | | 3 2 1 1 | 2 4 1 2 | 2 9 | 226 | -0.007616 | | 3 2 1 1 | 2 5 1 2 | 2 10 | 254 | -0.008131 | | 3 2 1 1 | 2 1 1 3 | 2 11 | 282 | -0.011466 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.017935 | | 3 2 1 1 | 2 2 1 3 | 2 12 | 310 | -0.008751 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.017935 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.026210 | | 3 2 1 1 | 3 2 3 3 | 13 12 | 321 | -0.011425 | | 3 2 1 1 | 2 3 1 3 | 2 13 | 338 | 0.009197 | | 3 2 1 1 | 2 3 3 3 | 12 13 | 348 | -0.011425 | | 4 2 2 1 | 1 2 1 2 | 16 7 | 184 | 0.009050 | | 4 2 2 1 | 1 1 1 3 | 16 11 | 296 | 0.012673 | | 4 2 2 1 | 2 1 1 3 | 17 11 | 297 | 0.012740 | | 4 2 2 1 | 2 3 1 3 | 17 13 | 353 | -0.006668 | | 1 2 3 1 | 2 2 1 1 | 19 2 | 47 | 0.016616 | | 1 2 3 1 | 6 2 1 1 | 23 2 | 51 | -0.011786 | | 1 2 3 1 | 10 2 1 1 | 27 2 | 55 | -0.011715 | | 1 2 3 1 | 11 2 1 1 | 28 2 | 56 | -0.009700 | | 1 2 3 1 | 1 1 1 3 | 18 11 | 298 | 0.007124 | | 1 2 3 1 | 2 2 1 3 | 19 12 | 327 | -0.009924 | | 3 1 1 2 | 2 1 1 1 | 2 16 | 422 | -0.011715 | | 3 1 1 2 | 2 2 1 1 | 2 17 | 450 | -0.009700 | | 3 1 1 2 | 2 3 2 1 | 7 18 | 483 | 0.009050 | | 3 1 1 2 | 1 3 3 1 | 11 18 | 487 | 0.012673 | | 3 1 1 2 | 1 4 3 1 | 11 19 | 515 | 0.012740 | | 3 1 1 2 | 3 4 3 1 | 13 19 | 517 | -0.006668 | | 3 1 1 2 | 1 5 3 1 | 11 20 | 543 | 0.007124 | | 3 1 1 2 | 2 6 1 1 | 2 21 | 562 | -0.016616 | | 3 1 1 2 | 2 6 3 1 | 12 21 | 572 | 0.009924 | | 3 1 1 2 | 2 10 1 1 | 2 25 | 674 | 0.011786 | | 4 1 2 2 | 2 1 1 1 | 17 16 | 437 | 0.006143 | | 4 1 2 2 | 1 3 1 1 | 16 18 | 492 | 0.008278 | | 4 1 2 2 | 2 4 1 1 | 17 19 | 521 | -0.006166 | | 1 1 3 2 | 4 1 1 1 | 21 16 | 441 | -0.006906 | | 1 1 3 2 | 10 4 1 1 | 27 19 | 531 | 0.006143 | | 1 1 3 2 | 10 8 1 1 | 27 23 | 643 | -0.006906 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.010530 | | 4 1 1 1 | 1 8 3 2 | 5 19 | 1077 | -0.006532 | | 4 1 1 1 | 1 9 1 2 | 1 20 | 1089 | 0.009067 | | 4 1 1 1 | 2 9 1 2 | 2 20 | 1090 | 0.009982 | | 4 1 1 1 | 1 9 3 2 | 5 20 | 1093 | -0.006962 | | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.007578 | | 4 1 1 1 | 1 11 1 2 | 1 22 | 1121 | 0.027558 | | 4 1 1 1 | 1 11 2 2 | 3 22 | 1123 | 0.009146 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.021476 | | 4 1 1 1 | 2 11 3 2 | 6 22 | 1126 | 0.025819 | | 4 1 1 1 | 1 2 1 3 | 1 24 | 1153 | -0.008431 | | 4 1 1 1 | 2 8 3 3 | 6 30 | 1254 | 0.006075 | | 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.009388 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.016955 | | 4 1 1 1 | 1 11 1 3 | 1 33 | 1297 | -0.006532 | | 4 1 1 1 | 1 11 3 3 | 5 33 | 1301 | 0.009389 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.016955 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.011056 | | 3 1 2 1 | 4 8 1 2 | 10 19 | 1082 | -0.007006 | | 3 1 2 1 | 1 9 1 2 | 7 20 | 1095 | -0.005918 | | 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.015924 | | 3 1 2 1 | 4 9 1 2 | 10 20 | 1098 | 0.008555 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.023429 | | 3 1 2 1 | 1 10 1 2 | 7 21 | 1111 | -0.008668 | | 3 1 2 1 | 2 10 1 2 | 8 21 | 1112 | 0.009894 | | 3 1 2 1 | 1 11 1 2 | 7 22 | 1127 | -0.007516 | | 3 1 2 1 | 2 11 1 2 | 8 22 | 1128 | 0.008281 | | 3 1 2 1 | 5 2 1 3 | 11 24 | 1163 | 0.013360 | | 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | 0.006708 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.011056 | | 3 1 2 1 | 2 11 1 3 | 8 33 | 1304 | -0.009067 | | 3 1 2 1 | 3 11 1 3 | 9 33 | 1305 | 0.009982 | | 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | -0.009388 | | 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.006708 | | 2 1 3 1 | 3 8 1 2 | 14 19 | 1086 | 0.009389 | | 2 1 3 1 | 3 9 1 2 | 14 20 | 1102 | -0.008393 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.026076 | | 2 1 3 1 | 5 1 1 3 | 16 23 | 1152 | -0.010136 | | 2 1 3 1 | 5 2 1 3 | 16 24 | 1168 | 0.016360 | | 2 1 3 1 | 1 10 1 3 | 12 32 | 1292 | -0.007006 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.010530 | | 2 1 3 1 | 1 11 1 3 | 12 33 | 1308 | 0.006962 | | 2 1 3 1 | 3 11 1 3 | 14 33 | 1310 | -0.005918 | | 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.015924 | | 4 2 1 2 | 1 1 1 1 | 1 34 | 1313 | 0.008555 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.023429 | | 4 2 1 2 | 1 1 3 1 | 5 34 | 1317 | -0.008393 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.021476 | | 4 2 1 2 | 2 5 1 1 | 2 38 | 1378 | 0.016360 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.007578 | | 3 2 2 2 | 2 2 1 1 | 8 35 | 1336 | 0.025819 | | 3 2 2 2 | 3 2 1 1 | 9 35 | 1337 | -0.007516 | | 3 2 2 2 | 4 2 1 1 | 10 35 | 1338 | 0.008281 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.026076 | | 3 2 2 2 | 1 4 1 1 | 7 37 | 1367 | -0.010136 | | 3 2 2 2 | 2 4 1 1 | 8 37 | 1368 | -0.008431 | | 3 2 2 2 | 1 5 1 1 | 7 38 | 1383 | 0.013360 | | 2 2 3 2 | 3 1 1 1 | 14 34 | 1326 | 0.008668 | | 2 2 3 2 | 4 1 1 1 | 15 34 | 1327 | 0.009894 | | 2 2 3 2 | 2 2 1 1 | 13 35 | 1341 | 0.027558 | | 2 2 3 2 | 4 2 1 1 | 15 35 | 1343 | 0.009146 | | 3 3 2 3 | 2 5 1 1 | 8 43 | 1464 | 0.006075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.005866 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9036861925 24.5905521886 2 0.9261805458 25.2026546808 3 1.1929334081 32.4613693055 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.833743049835434 @@ 4 2 -109.811248696462215 @@ 4 3 -109.544495834180864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2251 % Double Excitation Contribution (+/-): 0.2256 % / 0.5493 % ||T1||/||T2|| : 11.3162 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 | 12 | | 0.683661 | | 3 2 | 1 1 | 7 | | 0.683661 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.018752 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.018752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0548 % Double Excitation Contribution (+/-): 0.2560 % / 0.6892 % ||T1||/||T2|| : 10.2373 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 | 12 | | -0.690496 | | 3 2 | 1 1 | 7 | | 0.690496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.022395 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.019539 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.019539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4064 % Double Excitation Contribution (+/-): 0.1313 % / 0.4623 % ||T1||/||T2|| : 12.9402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | -0.684879 | | 3 2 | 2 1 | 8 | | -0.684879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003370 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 29 | 0.003370 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | -0.003635 | | 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | 0.004283 | | 3 2 1 1 | 4 2 2 1 | 9 2 | (-) 37 | 0.003631 | | 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | 0.003998 | | 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005961 | | 3 2 1 1 | 3 2 3 1 | 13 2 | (-) 41 | -0.004393 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | 0.003635 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | -0.004235 | | 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | -0.004283 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | 0.004235 | | 3 2 1 1 | 2 4 1 2 | 2 9 | (-) 226 | -0.003631 | | 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | -0.003998 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.005117 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005961 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.010953 | | 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.005117 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.010953 | | 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 321 | 0.004401 | | 3 2 1 1 | 2 3 1 3 | 2 13 | (-) 338 | 0.004393 | | 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 348 | -0.004401 | | 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | 0.007035 | | 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | 0.005714 | | 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | 0.006565 | | 4 2 2 1 | 2 3 1 3 | 17 13 | (-) 353 | -0.003482 | | 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | -0.005786 | | 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | 0.004786 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | -0.004357 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | 0.007915 | | 1 2 3 1 | 11 2 1 1 | 28 2 | (+) 56 | -0.003132 | | 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | 0.005780 | | 1 2 3 1 | 4 2 1 2 | 21 7 | (-) 189 | -0.003377 | | 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | 0.003790 | | 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.003917 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | -0.004357 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | -0.007915 | | 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.003917 | | 3 1 1 2 | 2 2 1 1 | 2 17 | (+) 450 | -0.003132 | | 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | -0.005780 | | 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | -0.007035 | | 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | -0.005714 | | 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | -0.006565 | | 3 1 1 2 | 3 4 3 1 | 13 19 | (-) 517 | 0.003482 | | 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | -0.003790 | | 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | -0.005786 | | 3 1 1 2 | 2 8 2 1 | 7 23 | (-) 623 | 0.003377 | | 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | 0.004786 | | 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | 0.004528 | | 4 1 2 2 | 2 6 1 1 | 17 21 | (+) 577 | 0.003209 | | 1 1 3 2 | 4 6 1 1 | 21 21 | (-) 581 | -0.003286 | | 1 1 3 2 | 2 8 1 1 | 19 23 | (+) 635 | 0.003218 | | 1 1 3 2 | 2 8 1 1 | 19 23 | (-) 635 | -0.003286 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.005545 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.004420 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | -0.003687 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | -0.004450 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | 0.004155 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | -0.004898 | | 4 1 1 1 | 1 9 3 2 | 5 20 | (-) 1093 | 0.003422 | | 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.003600 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.003916 | | 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | -0.012107 | | 4 1 1 1 | 1 11 2 2 | 3 22 | (-) 1123 | -0.003994 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.010115 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | 0.004824 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | -0.011250 | | 4 1 1 1 | 1 2 1 3 | 1 24 | (-) 1153 | 0.004007 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.005182 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.005495 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.009941 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.004420 | | 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | -0.004616 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.006131 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.009941 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.005714 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.006799 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.005622 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.004134 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | 0.003298 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | -0.007770 | | 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | -0.004135 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | -0.009811 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | 0.011435 | | 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.004229 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | 0.003492 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | -0.004856 | | 3 1 2 1 | 1 11 1 2 | 7 22 | (+) 1127 | -0.003179 | | 3 1 2 1 | 1 11 1 2 | 7 22 | (-) 1127 | 0.003456 | | 3 1 2 1 | 2 11 1 2 | 8 22 | (-) 1128 | -0.003561 | | 3 1 2 1 | 5 2 1 3 | 11 24 | (-) 1163 | -0.003304 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.004099 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.004413 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.005714 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | 0.003687 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | 0.004450 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | 0.004155 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | -0.004898 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.005182 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.005495 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.004099 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.004413 | | 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | -0.004616 | | 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | 0.004093 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.012340 | | 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.004405 | | 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | -0.004756 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.006131 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.004134 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.005545 | | 2 1 3 1 | 1 11 1 3 | 12 33 | (-) 1308 | -0.003422 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | 0.003298 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | -0.007770 | | 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | -0.004135 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | -0.009811 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | 0.011435 | | 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | 0.004093 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.006799 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.010115 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.005622 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | -0.004824 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | -0.004756 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.003600 | | 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | -0.011250 | | 3 2 2 2 | 3 2 1 1 | 9 35 | (-) 1337 | 0.003456 | | 3 2 2 2 | 4 2 1 1 | 10 35 | (-) 1338 | -0.003561 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.012340 | | 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.004405 | | 3 2 2 2 | 2 4 1 1 | 8 37 | (-) 1368 | 0.004007 | | 3 2 2 2 | 1 5 1 1 | 7 38 | (-) 1383 | -0.003304 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.003916 | | 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | -0.004229 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | 0.003492 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | -0.004856 | | 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | -0.012107 | | 2 2 3 2 | 4 2 1 1 | 15 35 | (-) 1343 | -0.003994 | | 2 3 3 3 | 2 2 1 1 | 13 40 | (+) 1421 | 0.003179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.003082 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -110.7374292423081386 Iter. 1: Coupled cluster CCSD energy : -110.7480908432382591 Iter. 2: Coupled cluster CCSD energy : -110.7514215055490467 Iter. 3: Coupled cluster CCSD energy : -110.7514173365306789 Iter. 4: Coupled cluster CCSD energy : -110.7514245711988963 Iter. 5: Coupled cluster CCSD energy : -110.7514245854050756 Iter. 6: Coupled cluster CCSD energy : -110.7514244607788498 Iter. 7: Coupled cluster CCSD energy : -110.7514245611971972 Iter. 8: Coupled cluster CCSD energy : -110.7514245521691976 CCSD energy converged to within 0.10D-07 is -110.751424552169 Final 2-norm of the CC vector function: 5.54385775D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7374292423 Total CCSD energy: -110.7514245522 +--------------------------------------------+ ! 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: 1937 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 0.5498350317 14.9617722991 2 0.7504767375 20.4215108454 3 0.7892628284 21.4769340660 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.201589520491069 @@ 1 2 -110.000947814644064 @@ 1 3 -109.962161723778706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0698 % Double Excitation Contribution : 3.9302 % ||T1||/||T2|| : 4.9441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.109005 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061447 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.064531 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.064531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0407 % Double Excitation Contribution : 2.9593 % ||T1||/||T2|| : 5.7265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.503553 | | 1 1 | 2 3 | 24 | | 0.832351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.034585 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.076686 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.038878 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.034405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4955 % Double Excitation Contribution : 3.5045 % ||T1||/||T2|| : 5.2474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.828228 | | 1 1 | 2 3 | 24 | | -0.494331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.056034 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.048089 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.048639 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.042752 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.039948 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.042752 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.039948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037440 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.5300101296 14.4223092707 2 0.6283750303 17.0989543761 3 0.7299827639 19.8638414553 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.221414422608206 @@ 1 2 -110.123049521917281 @@ 1 3 -110.021441788264354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0349 % Double Excitation Contribution (+/-): 0.1549 % / 0.8101 % ||T1||/||T2|| : 10.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.991511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044670 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.029440 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.032599 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.032599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6344 % Double Excitation Contribution (+/-): 0.0599 % / 0.3057 % ||T1||/||T2|| : 16.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.989031 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.016264 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016477 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | 0.012257 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.012713 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.012713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.012093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9715 % Double Excitation Contribution (+/-): 0.3033 % / 0.7252 % ||T1||/||T2|| : 9.8097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.971134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.022300 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.020998 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.025916 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026145 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023294 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026145 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020283 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.4854256250 13.2091031864 2 0.7148136035 19.4510676021 3 0.8092910821 22.0219305740 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.265998927198154 @@ 2 2 -110.036610948713346 @@ 2 3 -109.942133470021162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7716 % Double Excitation Contribution : 4.2284 % ||T1||/||T2|| : 4.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.052373 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.132103 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.066477 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.047619 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.045931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1438 % Double Excitation Contribution : 3.8562 % ||T1||/||T2|| : 4.9932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.965513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057015 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044195 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.055172 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.058665 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047652 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074642 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1404 % Double Excitation Contribution : 2.8596 % ||T1||/||T2|| : 5.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.974534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.065135 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.045749 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.034910 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041646 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.038477 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.040138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033820 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.4149501727 11.2913685778 2 0.6931954643 18.8628081128 3 0.7464123319 20.3109127413 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.336474379453080 @@ 2 2 -110.058229087829062 @@ 2 3 -110.005012220308927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3811 % Double Excitation Contribution (+/-): 0.0799 % / 0.5390 % ||T1||/||T2|| : 12.6716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.978963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038264 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.022617 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021237 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.022929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7840 % Double Excitation Contribution (+/-): 0.3038 % / 0.9122 % ||T1||/||T2|| : 9.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.965845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030102 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.022643 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.025932 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022117 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029238 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023679 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.024356 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3115 % Double Excitation Contribution (+/-): 0.1165 % / 0.5720 % ||T1||/||T2|| : 12.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.965093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.016795 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019310 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.024903 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022376 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.023955 | | 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016595 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.4854256250 13.2091031864 2 0.7148136035 19.4510676021 3 0.8092910821 22.0219305740 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.265998927198154 @@ 3 2 -110.036610948713331 @@ 3 3 -109.942133470021162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7716 % Double Excitation Contribution : 4.2284 % ||T1||/||T2|| : 4.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.052373 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.132103 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.066477 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.045931 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.047619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1438 % Double Excitation Contribution : 3.8562 % ||T1||/||T2|| : 4.9932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.965513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057015 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044195 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.055172 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074642 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050974 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.058665 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1404 % Double Excitation Contribution : 2.8596 % ||T1||/||T2|| : 5.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.974534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.065135 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.034910 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.045749 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041646 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.038477 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.040138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033820 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.4149501727 11.2913685778 2 0.6931954643 18.8628081128 3 0.7464123319 20.3109127413 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.336474379453080 @@ 3 2 -110.058229087829062 @@ 3 3 -110.005012220308927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3811 % Double Excitation Contribution (+/-): 0.0799 % / 0.5390 % ||T1||/||T2|| : 12.6716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.978963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038264 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.022617 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022929 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7840 % Double Excitation Contribution (+/-): 0.3038 % / 0.9122 % ||T1||/||T2|| : 9.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.965845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030102 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.022643 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.025932 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024356 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023182 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.029238 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023679 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3115 % Double Excitation Contribution (+/-): 0.1165 % / 0.5720 % ||T1||/||T2|| : 12.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.965093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.016795 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019310 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.024903 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022376 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.023955 | | 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016595 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9176446579 24.9703813554 2 0.9233310675 25.1251164313 3 1.1474349741 31.2232939361 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.833779894231796 @@ 4 2 -109.828093484650267 @@ 4 3 -109.603989578071847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0121 % Double Excitation Contribution : 6.9879 % ||T1||/||T2|| : 3.6484 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 | 12 | | 0.671412 | | 3 2 | 1 1 | 7 | | 0.671412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.160343 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.062818 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.062818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192886 Printed all double excitations greater than 0.052869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4504 % Double Excitation Contribution : 3.5496 % ||T1||/||T2|| : 5.2127 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 | 12 | | 0.682046 | | 3 2 | 1 1 | 7 | | -0.682046 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.037719 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.037719 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.051536 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.051536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3769 % Double Excitation Contribution : 90.6231 % ||T1||/||T2|| : 0.3217 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 | 12 | | 0.130148 | | 3 2 | 1 1 | 7 | | 0.130148 | | 4 1 | 1 3 | 5 | | 0.239055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.862000 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.212145 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.212145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.061243 Printed all double excitations greater than 0.190392 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9004049809 24.5012658810 2 0.9147922425 24.8927631822 3 1.1271214672 30.6705352947 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.851019571226715 @@ 4 2 -109.836632309697066 @@ 4 3 -109.624303084989975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9999 % Double Excitation Contribution (+/-): 0.2199 % / 0.7801 % ||T1||/||T2|| : 9.9496 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 | 12 | | 0.683245 | | 3 2 | 1 1 | 7 | | 0.683245 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.025549 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.025549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6493 % Double Excitation Contribution (+/-): 0.2546 % / 2.0961 % ||T1||/||T2|| : 6.4452 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 | 12 | | -0.684882 | | 3 2 | 1 1 | 7 | | 0.684882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.095409 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.034478 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.034478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5426 % Double Excitation Contribution (+/-): 0.6577 % / 84.7997 % ||T1||/||T2|| : 0.4125 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 | 12 | | -0.263166 | | 3 2 | 1 1 | 7 | | 0.263166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.843879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.076270 Printed all double excitations greater than 0.184886 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -110.7514245521691976 Iter. 1: Coupled cluster CC3 energy : -110.7549579705906808 Iter. 2: Coupled cluster CC3 energy : -110.7550819857265338 Iter. 3: Coupled cluster CC3 energy : -110.7551605447146983 Iter. 4: Coupled cluster CC3 energy : -110.7551659683397673 Iter. 5: Coupled cluster CC3 energy : -110.7551649575055990 Iter. 6: Coupled cluster CC3 energy : -110.7551649664564479 CC3 energy converged to within 0.10D-07 is -110.755164966456 Final 2-norm of the CC vector function: 4.92531523D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7514245522 Total CC3 energy: -110.7551649665 +--------------------------------------------+ ! 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: 1937 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= 0.789263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5504024806 14.9772133706 2 0.7498446478 20.4043108094 3 0.7900546378 21.4984802967 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.204762485823096 @@ 1 2 -110.005320318643328 @@ 1 3 -109.965110328631027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5346 % Double Excitation Contribution : 4.4654 % ||T1||/||T2|| : 4.6254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.045156 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115975 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063587 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.069183 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.069183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6728 % Double Excitation Contribution : 3.3272 % ||T1||/||T2|| : 5.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.474601 | | 1 1 | 2 3 | 24 | | 0.847378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.037836 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.079576 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.045113 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.045113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7431 % Double Excitation Contribution : 4.2569 % ||T1||/||T2|| : 4.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.832990 | | 1 1 | 2 3 | 24 | | -0.477763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065850 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.057437 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.048195 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.051036 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.043304 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.051036 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.043304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041264 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= 0.790055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550403 14.977217 2 0.749845 20.404311 3 0.790056 21.498508 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.965109324255494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5346 % Double Excitation Contribution : 4.4654 % ||T1||/||T2|| : 4.6254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.045156 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115975 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063587 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.069183 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.069183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6728 % Double Excitation Contribution : 3.3272 % ||T1||/||T2|| : 5.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.474588 | | 1 1 | 2 3 | 24 | | 0.847385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.037835 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.079577 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.045114 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.045114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7431 % Double Excitation Contribution : 4.2569 % ||T1||/||T2|| : 4.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.832996 | | 1 1 | 2 3 | 24 | | -0.477754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065851 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.057438 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.048194 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.051037 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.043304 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.051037 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.043304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041265 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= 0.749845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550408 14.977365 2 0.749859 20.404701 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.005305985738431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5405 % Double Excitation Contribution : 4.4595 % ||T1||/||T2|| : 4.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.045079 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115889 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063573 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.069134 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.069134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6769 % Double Excitation Contribution : 3.3231 % ||T1||/||T2|| : 5.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.474669 | | 1 1 | 2 3 | 24 | | 0.847364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.037773 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.079558 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.045072 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.045072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036459 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550428 14.977915 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.204736704294945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5707 % Double Excitation Contribution : 4.4293 % ||T1||/||T2|| : 4.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.044675 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115453 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063477 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.068895 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.068895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042092 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.729983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5308405661 14.4449065983 2 0.6290102218 17.1162388171 3 0.7320260163 19.9194411822 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.224324400360814 @@ 1 2 -110.126154744665953 @@ 1 3 -110.023138950121947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9154 % Double Excitation Contribution (+/-): 0.1741 % / 0.9105 % ||T1||/||T2|| : 9.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047224 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031097 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034804 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5986 % Double Excitation Contribution (+/-): 0.0665 % / 0.3348 % ||T1||/||T2|| : 15.7529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017400 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016927 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.013316 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.013316 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012765 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7570 % Double Excitation Contribution (+/-): 0.3732 % / 0.8698 % ||T1||/||T2|| : 8.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.969571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023122 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.024598 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.030150 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.023593 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.030237 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024753 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.023593 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.030237 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022298 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= 0.732026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530842 14.444939 2 0.629011 17.116248 3 0.732030 19.919558 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 -110.023134642625735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9154 % Double Excitation Contribution (+/-): 0.1741 % / 0.9105 % ||T1||/||T2|| : 9.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047224 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031097 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034804 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5986 % Double Excitation Contribution (+/-): 0.0665 % / 0.3348 % ||T1||/||T2|| : 15.7529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017400 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016927 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.013316 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.013316 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012765 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7570 % Double Excitation Contribution (+/-): 0.3732 % / 0.8698 % ||T1||/||T2|| : 8.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.969571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023122 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.024598 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.030150 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.023593 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.030237 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024753 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.023593 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.030237 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022298 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= 0.629011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530844 14.444998 2 0.629009 17.116208 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.126155864432079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.1736 % / 0.9081 % ||T1||/||T2|| : 9.5628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047156 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031053 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034752 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5994 % Double Excitation Contribution (+/-): 0.0663 % / 0.3342 % ||T1||/||T2|| : 15.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017368 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016918 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.013304 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.013304 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012752 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012658 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530854 14.445282 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.224310588926571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9215 % Double Excitation Contribution (+/-): 0.1731 % / 0.9054 % ||T1||/||T2|| : 9.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047073 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031008 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034697 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020770 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.809291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4855859032 13.2134645778 2 0.7160416123 19.4844834229 3 0.8081284373 21.9902933977 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.269579063297741 @@ 2 2 -110.039123354145559 @@ 2 3 -109.947036529180806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3380 % Double Excitation Contribution : 4.6620 % ||T1||/||T2|| : 4.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050817 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.049195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2372 % Double Excitation Contribution : 4.7628 % ||T1||/||T2|| : 4.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.960805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069189 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051314 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086354 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7775 % Double Excitation Contribution : 3.2225 % ||T1||/||T2|| : 5.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.972911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.047829 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.037812 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.041637 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.041312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035903 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= 0.808128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485586 13.213467 2 0.716040 19.484449 3 0.808129 21.990316 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.947035713478371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3380 % Double Excitation Contribution : 4.6620 % ||T1||/||T2|| : 4.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050817 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.049195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2372 % Double Excitation Contribution : 4.7628 % ||T1||/||T2|| : 4.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.960805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069189 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051314 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086354 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7775 % Double Excitation Contribution : 3.2225 % ||T1||/||T2|| : 5.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.972911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.047829 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.037812 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.041637 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.041312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035903 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= 0.716040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485599 13.213825 2 0.716003 19.483425 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.039162248225310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3499 % Double Excitation Contribution : 4.6501 % ||T1||/||T2|| : 4.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059039 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137809 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068270 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050735 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.049111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2643 % Double Excitation Contribution : 4.7357 % ||T1||/||T2|| : 4.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.960951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.066975 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045939 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.064826 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068858 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051235 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086005 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043523 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485633 13.214742 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.269532120981822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3769 % Double Excitation Contribution : 4.6231 % ||T1||/||T2|| : 4.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058553 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137428 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068183 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050548 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.048920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195322 Printed all double excitations greater than 0.043003 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.746412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4155985691 11.3090123407 2 0.6944826235 18.8978334965 3 0.7452850946 20.2802390563 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.339566397364294 @@ 2 2 -110.060682342907697 @@ 2 3 -110.009879871811847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.0875 % / 0.5878 % ||T1||/||T2|| : 12.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.978593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022416 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5073 % Double Excitation Contribution (+/-): 0.3758 % / 1.1169 % ||T1||/||T2|| : 8.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026452 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034356 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025488 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028659 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.1313 % / 0.6354 % ||T1||/||T2|| : 11.3770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.017996 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020702 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.027138 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022995 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024731 | | 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 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= 0.745285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415598 11.309006 2 0.694480 18.897765 3 0.745286 20.280251 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 -110.009879447411208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.0875 % / 0.5878 % ||T1||/||T2|| : 12.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.978593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022416 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5073 % Double Excitation Contribution (+/-): 0.3758 % / 1.1169 % ||T1||/||T2|| : 8.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026452 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034356 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025488 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028659 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.1313 % / 0.6354 % ||T1||/||T2|| : 11.3770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.017996 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020702 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.027138 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022995 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024731 | | 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 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= 0.694480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415588 11.308722 2 0.694461 18.897249 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.060703841123015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.0875 % / 0.5878 % ||T1||/||T2|| : 12.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.978593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022416 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5115 % Double Excitation Contribution (+/-): 0.3746 % / 1.1138 % ||T1||/||T2|| : 8.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035342 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030437 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026380 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034277 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025464 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028589 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024401 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415629 11.309838 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.339536052111896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3295 % Double Excitation Contribution (+/-): 0.0868 % / 0.5837 % ||T1||/||T2|| : 12.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.978633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039591 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023243 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022317 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016377 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.809291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4855859032 13.2134645778 2 0.7160416123 19.4844834229 3 0.8081284373 21.9902933977 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.269579063297741 @@ 3 2 -110.039123354145573 @@ 3 3 -109.947036529180806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3380 % Double Excitation Contribution : 4.6620 % ||T1||/||T2|| : 4.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.049195 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2372 % Double Excitation Contribution : 4.7628 % ||T1||/||T2|| : 4.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.960805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086354 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054600 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.069189 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7775 % Double Excitation Contribution : 3.2225 % ||T1||/||T2|| : 5.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.972911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.037812 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.047829 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.041637 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.041312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035903 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= 0.808128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485586 13.213467 2 0.716040 19.484449 3 0.808129 21.990316 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.947035713478371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3380 % Double Excitation Contribution : 4.6620 % ||T1||/||T2|| : 4.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.049195 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2372 % Double Excitation Contribution : 4.7628 % ||T1||/||T2|| : 4.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.960805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086354 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054600 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.069189 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7775 % Double Excitation Contribution : 3.2225 % ||T1||/||T2|| : 5.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.972911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.037812 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.047829 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.041637 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.041312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035903 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= 0.716040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485599 13.213825 2 0.716003 19.483425 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.039162248225324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3499 % Double Excitation Contribution : 4.6501 % ||T1||/||T2|| : 4.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059039 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137809 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068270 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.049111 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2643 % Double Excitation Contribution : 4.7357 % ||T1||/||T2|| : 4.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.960951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.066975 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045939 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.064826 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086005 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054523 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068858 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043523 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485633 13.214742 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.269532120981836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3769 % Double Excitation Contribution : 4.6231 % ||T1||/||T2|| : 4.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058553 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137428 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068183 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.048920 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195322 Printed all double excitations greater than 0.043003 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.746412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4155985691 11.3090123407 2 0.6944826235 18.8978334965 3 0.7452850946 20.2802390563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.339566397364294 @@ 3 2 -110.060682342907697 @@ 3 3 -110.009879871811847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.0875 % / 0.5878 % ||T1||/||T2|| : 12.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.978593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024324 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5073 % Double Excitation Contribution (+/-): 0.3758 % / 1.1169 % ||T1||/||T2|| : 8.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028659 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024815 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034356 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025488 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.1313 % / 0.6354 % ||T1||/||T2|| : 11.3770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.017996 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020702 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.027138 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022995 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024731 | | 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 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= 0.745285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415598 11.309006 2 0.694480 18.897765 3 0.745286 20.280251 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 -110.009879447411208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.0875 % / 0.5878 % ||T1||/||T2|| : 12.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.978593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024324 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5073 % Double Excitation Contribution (+/-): 0.3758 % / 1.1169 % ||T1||/||T2|| : 8.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028659 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024815 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034356 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025488 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.1313 % / 0.6354 % ||T1||/||T2|| : 11.3770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.017996 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020702 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.027138 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022995 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024731 | | 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 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= 0.694480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415588 11.308722 2 0.694461 18.897249 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.060703841123015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.0875 % / 0.5878 % ||T1||/||T2|| : 12.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.978593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024324 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5115 % Double Excitation Contribution (+/-): 0.3746 % / 1.1138 % ||T1||/||T2|| : 8.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035342 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030437 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028589 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024792 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034277 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025464 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024401 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415629 11.309838 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.339536052111896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3295 % Double Excitation Contribution (+/-): 0.0868 % / 0.5837 % ||T1||/||T2|| : 12.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.978633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039591 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023243 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024215 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 1.147435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9144542142 24.8835649657 2 0.9234755316 25.1290474980 3 1.0820889893 29.4451392360 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.840710752232937 @@ 4 2 -109.831689434886570 @@ 4 3 -109.673075977201535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1420 % Double Excitation Contribution : 10.8580 % ||T1||/||T2|| : 2.8653 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 | 12 | | 0.656949 | | 3 2 | 1 1 | 7 | | 0.656949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.229451 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.077809 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.077809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188830 Printed all double excitations greater than 0.065903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7203 % Double Excitation Contribution : 4.2797 % ||T1||/||T2|| : 4.7293 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 | 12 | | 0.679454 | | 3 2 | 1 1 | 7 | | -0.679454 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.041902 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.041902 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.059421 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195673 Printed all double excitations greater than 0.041375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6159 % Double Excitation Contribution : 90.3841 % ||T1||/||T2|| : 0.3262 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 | 12 | | 0.179634 | | 3 2 | 1 1 | 7 | | 0.179634 | | 4 1 | 1 3 | 5 | | 0.173889 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.869694 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.190736 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.190736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.062019 Printed all double excitations greater than 0.190141 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= 1.082089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914556 24.886342 2 0.923466 25.128780 3 1.083439 29.481871 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= 1.083439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914555 24.886303 2 0.923467 25.128802 3 1.083412 29.481131 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.671753310240533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2622 % Double Excitation Contribution : 10.7378 % ||T1||/||T2|| : 2.8832 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 | 12 | | 0.657405 | | 3 2 | 1 1 | 7 | | 0.657405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.227435 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.077449 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.077449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7361 % Double Excitation Contribution : 4.2639 % ||T1||/||T2|| : 4.7384 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 | 12 | | 0.679518 | | 3 2 | 1 1 | 7 | | -0.679518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.041827 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.041827 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.059245 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.059245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195690 Printed all double excitations greater than 0.041298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5453 % Double Excitation Contribution : 90.4547 % ||T1||/||T2|| : 0.3248 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 | 12 | | 0.178121 | | 3 2 | 1 1 | 7 | | 0.178121 | | 4 1 | 1 3 | 5 | | 0.175010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.869643 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.191608 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.191608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.061791 Printed all double excitations greater than 0.190215 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.923467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914784 24.892528 2 0.923453 25.128438 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.831711823750084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5322 % Double Excitation Contribution : 10.4678 % ||T1||/||T2|| : 2.9246 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 | 12 | | 0.658412 | | 3 2 | 1 1 | 7 | | 0.658412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.222841 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.076614 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.076614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.189243 Printed all double excitations greater than 0.064708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7741 % Double Excitation Contribution : 4.2259 % ||T1||/||T2|| : 4.7606 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 | 12 | | 0.679655 | | 3 2 | 1 1 | 7 | | -0.679655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.041589 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.041589 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.058815 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.058815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041114 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914797 24.892900 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.840367685234199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5376 % Double Excitation Contribution : 10.4624 % ||T1||/||T2|| : 2.9254 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 | 12 | | 0.658435 | | 3 2 | 1 1 | 7 | | 0.658435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.222783 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.076601 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.076601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189249 Printed all double excitations greater than 0.064691 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 1.127121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9011575231 24.5217435959 2 0.9102649847 24.7695702321 3 1.0595857933 28.8327961248 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.854007443315481 @@ 4 2 -109.844899981737356 @@ 4 3 -109.695579173161434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7926 % Double Excitation Contribution (+/-): 0.2713 % / 0.9362 % ||T1||/||T2|| : 9.0455 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 | 12 | | 0.682580 | | 3 2 | 1 1 | 7 | | 0.682580 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029362 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9425 % Double Excitation Contribution (+/-): 0.3211 % / 3.7363 % ||T1||/||T2|| : 4.8627 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 | 12 | | -0.678759 | | 3 2 | 1 1 | 7 | | 0.678759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.145917 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.044595 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.044595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5294 % Double Excitation Contribution (+/-): 0.7715 % / 71.6991 % ||T1||/||T2|| : 0.6163 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 | 12 | | -0.362521 | | 3 2 | 1 1 | 7 | | 0.362521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.776277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.104937 Printed all double excitations greater than 0.170259 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= 1.059586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901136 24.521158 2 0.910418 24.773721 3 1.060992 28.871059 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= 1.060992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901138 24.521218 2 0.910416 24.773690 3 1.060964 28.870286 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.694201455646095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7975 % Double Excitation Contribution (+/-): 0.2700 % / 0.9325 % ||T1||/||T2|| : 9.0640 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 | 12 | | 0.682604 | | 3 2 | 1 1 | 7 | | 0.682604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029277 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0012 % Double Excitation Contribution (+/-): 0.3195 % / 3.6794 % ||T1||/||T2|| : 4.8997 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 | 12 | | -0.678971 | | 3 2 | 1 1 | 7 | | 0.678971 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.144363 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.044329 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.044329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1102 % Double Excitation Contribution (+/-): 0.7722 % / 72.1176 % ||T1||/||T2|| : 0.6099 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 | 12 | | -0.359747 | | 3 2 | 1 1 | 7 | | 0.359747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.778352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.104135 Printed all double excitations greater than 0.170751 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901094 24.520011 2 0.910726 24.782128 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901094 24.520023 2 0.910727 24.782135 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.844438248084330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8074 % Double Excitation Contribution (+/-): 0.2674 % / 0.9252 % ||T1||/||T2|| : 9.1021 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 | 12 | | 0.682647 | | 3 2 | 1 1 | 7 | | 0.682647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029094 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1221 % Double Excitation Contribution (+/-): 0.3159 % / 3.5620 % ||T1||/||T2|| : 4.9787 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 | 12 | | -0.679393 | | 3 2 | 1 1 | 7 | | 0.679393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.141061 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.043795 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.043795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039385 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901081 24.519651 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.854084356343392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8074 % Double Excitation Contribution (+/-): 0.2674 % / 0.9252 % ||T1||/||T2|| : 9.1021 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 | 12 | | 0.682647 | | 3 2 | 1 1 | 7 | | 0.682647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029094 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -110.5230078900 Total MP2 energy: -110.7366043085 Total CC2 energy: -110.7374292423 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5544762 | 15.08807 | 121693.459 | 97.53 | | ^1A1 | 2 | 0.7545048 | 20.53112 | 165594.669 | 98.14 | | ^1A1 | 3 | 0.7911801 | 21.52911 | 173643.956 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5331109 | 14.50669 | 117004.321 | 99.35 | | ^3A1 | 2 | 0.6272000 | 17.06698 | 137654.482 | 99.79 | | ^3A1 | 3 | 0.7312370 | 19.89797 | 160487.965 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4917287 | 13.38062 | 107921.965 | 97.60 | | ^1B1 | 2 | 0.7131320 | 19.40531 | 156514.382 | 96.70 | | ^1B1 | 3 | 0.8123349 | 22.10476 | 178286.900 | 98.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4158571 | 11.31605 | 91270.073 | 99.62 | | ^3B1 | 2 | 0.6921914 | 18.83549 | 151918.449 | 98.90 | | ^3B1 | 3 | 0.7490234 | 20.38196 | 164391.622 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4917287 | 13.38062 | 107921.965 | 97.60 | | ^1B2 | 2 | 0.7131320 | 19.40531 | 156514.382 | 96.70 | | ^1B2 | 3 | 0.8123349 | 22.10476 | 178286.900 | 98.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4158571 | 11.31605 | 91270.073 | 99.62 | | ^3B2 | 2 | 0.6921914 | 18.83549 | 151918.449 | 98.90 | | ^3B2 | 3 | 0.7490234 | 20.38196 | 164391.622 | 99.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9269528 | 25.22367 | 203442.627 | 97.49 | | ^1A2 | 2 | 0.9270473 | 25.22624 | 203463.353 | 97.12 | | ^1A2 | 3 | 1.2256572 | 33.35183 | 269000.661 | 97.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9036862 | 24.59055 | 198336.192 | 99.23 | | ^3A2 | 2 | 0.9261805 | 25.20265 | 203273.132 | 99.05 | | ^3A2 | 3 | 1.1929334 | 32.46137 | 261818.618 | 99.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.1829530379 2 ^1A1 -109.9829244086 3 ^1A1 -109.9462491576 1 ^3A1 -110.2043183248 2 ^3A1 -110.1102292670 3 ^3A1 -110.0061922631 1 ^1B1 -110.2457005839 2 ^1B1 -110.0242972375 3 ^1B1 -109.9250943472 1 ^3B1 -110.3215721891 2 ^3B1 -110.0452378498 3 ^3B1 -109.9884058921 1 ^1B2 -110.2457005839 2 ^1B2 -110.0242972375 3 ^1B2 -109.9250943472 1 ^3B2 -110.3215721891 2 ^3B2 -110.0452378498 3 ^3B2 -109.9884058921 1 ^1A2 -109.8104764197 2 ^1A2 -109.8103819841 3 ^1A2 -109.5117720362 1 ^3A2 -109.8337430498 2 ^3A2 -109.8112486965 3 ^3A2 -109.5444958342 Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7374292423 Total CCSD energy: -110.7514245522 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5498350 | 14.96177 | 120674.840 | 96.07 | | ^1A1 | 2 | 0.7504767 | 20.42151 | 164710.604 | 97.04 | | ^1A1 | 3 | 0.7892628 | 21.47693 | 173223.167 | 96.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5300101 | 14.42231 | 116323.777 | 99.03 | | ^3A1 | 2 | 0.6283750 | 17.09895 | 137912.377 | 99.63 | | ^3A1 | 3 | 0.7299828 | 19.86384 | 160212.697 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4854256 | 13.20910 | 106538.609 | 95.77 | | ^1B1 | 2 | 0.7148136 | 19.45107 | 156883.451 | 96.14 | | ^1B1 | 3 | 0.8092911 | 22.02193 | 177618.860 | 97.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4149502 | 11.29137 | 91071.035 | 99.38 | | ^3B1 | 2 | 0.6931955 | 18.86281 | 152138.818 | 98.78 | | ^3B1 | 3 | 0.7464123 | 20.31091 | 163818.570 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4854256 | 13.20910 | 106538.609 | 95.77 | | ^1B2 | 2 | 0.7148136 | 19.45107 | 156883.451 | 96.14 | | ^1B2 | 3 | 0.8092911 | 22.02193 | 177618.860 | 97.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4149502 | 11.29137 | 91071.035 | 99.38 | | ^3B2 | 2 | 0.6931955 | 18.86281 | 152138.818 | 98.78 | | ^3B2 | 3 | 0.7464123 | 20.31091 | 163818.570 | 99.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9176447 | 24.97038 | 201399.721 | 93.01 | | ^1A2 | 2 | 0.9233311 | 25.12512 | 202647.744 | 96.45 | | ^1A2 | 3 | 1.1474350 | 31.22329 | 251832.866 | 9.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9004050 | 24.50127 | 197616.049 | 99.00 | | ^3A2 | 2 | 0.9147922 | 24.89276 | 200773.688 | 97.65 | | ^3A2 | 3 | 1.1271215 | 30.67054 | 247374.566 | 14.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.2015895205 2 ^1A1 -110.0009478146 3 ^1A1 -109.9621617238 1 ^3A1 -110.2214144226 2 ^3A1 -110.1230495219 3 ^3A1 -110.0214417883 1 ^1B1 -110.2659989272 2 ^1B1 -110.0366109487 3 ^1B1 -109.9421334700 1 ^3B1 -110.3364743795 2 ^3B1 -110.0582290878 3 ^3B1 -110.0050122203 1 ^1B2 -110.2659989272 2 ^1B2 -110.0366109487 3 ^1B2 -109.9421334700 1 ^3B2 -110.3364743795 2 ^3B2 -110.0582290878 3 ^3B2 -110.0050122203 1 ^1A2 -109.8337798942 2 ^1A2 -109.8280934847 3 ^1A2 -109.6039895781 1 ^3A2 -109.8510195712 2 ^3A2 -109.8366323097 3 ^3A2 -109.6243030850 Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7514245522 Total CC3 energy: -110.7551649665 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5504283 | 14.97791 | 120805.039 | 95.57 | | ^1A1 | 2 | 0.7498590 | 20.40470 | 164575.022 | 96.68 | | ^1A1 | 3 | 0.7900556 | 21.49851 | 173397.169 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5308544 | 14.44528 | 116509.068 | 98.92 | | ^3A1 | 2 | 0.6290091 | 17.11621 | 138051.540 | 99.60 | | ^3A1 | 3 | 0.7320303 | 19.91956 | 160662.084 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4856328 | 13.21474 | 106584.089 | 95.38 | | ^1B1 | 2 | 0.7160027 | 19.48343 | 157144.431 | 95.26 | | ^1B1 | 3 | 0.8081293 | 21.99032 | 177363.868 | 96.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4156289 | 11.30984 | 91220.002 | 99.33 | | ^3B1 | 2 | 0.6944611 | 18.89725 | 152416.598 | 98.51 | | ^3B1 | 3 | 0.7452855 | 20.28025 | 163571.263 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4856328 | 13.21474 | 106584.089 | 95.38 | | ^1B2 | 2 | 0.7160027 | 19.48343 | 157144.431 | 95.26 | | ^1B2 | 3 | 0.8081293 | 21.99032 | 177363.868 | 96.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4156289 | 11.30984 | 91220.002 | 99.33 | | ^3B2 | 2 | 0.6944611 | 18.89725 | 152416.598 | 98.51 | | ^3B2 | 3 | 0.7452855 | 20.28025 | 163571.263 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9147973 | 24.89290 | 200774.794 | 89.54 | | ^1A2 | 2 | 0.9234531 | 25.12844 | 202674.536 | 95.77 | | ^1A2 | 3 | 1.0834117 | 29.48113 | 237781.372 | 9.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9010806 | 24.51965 | 197764.333 | 98.81 | | ^3A2 | 2 | 0.9107267 | 24.78213 | 199881.409 | 96.12 | | ^3A2 | 3 | 1.0609635 | 28.87029 | 232854.573 | 27.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.2047367043 2 ^1A1 -110.0053059857 3 ^1A1 -109.9651093243 1 ^3A1 -110.2243105889 2 ^3A1 -110.1261558644 3 ^3A1 -110.0231346426 1 ^1B1 -110.2695321210 2 ^1B1 -110.0391622482 3 ^1B1 -109.9470357135 1 ^3B1 -110.3395360521 2 ^3B1 -110.0607038411 3 ^3B1 -110.0098794474 1 ^1B2 -110.2695321210 2 ^1B2 -110.0391622482 3 ^1B2 -109.9470357135 1 ^3B2 -110.3395360521 2 ^3B2 -110.0607038411 3 ^3B2 -110.0098794474 1 ^1A2 -109.8403676852 2 ^1A2 -109.8317118238 3 ^1A2 -109.6717533102 1 ^3A2 -109.8540843563 2 ^3A2 -109.8444382481 3 ^3A2 -109.6942014556 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 590.850 86.536 Date and time (Linux) : Wed Oct 9 14:40:35 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 51 seconds Total wall time used in DALTON: 1 minute 27 seconds Date and time (Linux) : Wed Oct 9 14:40:35 2019 Host name : nazare062.cluster