********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: Sept 25, 2017 ************************ 2017-11-16 14:19:56 ************************* Executing minp... Reading input from MINP... Input file: # optimization of BH4-, aug-ccpVQZ, CCSD(T) calc=CCSD(T) mem=20GB basis=cc-pVDZ gopt=full optalg=bfgs optmaxit=100 optetol=1.0E-7 optgtol=1.0E-5 scftol=9 cctol=9 intalg=auto scfalg=auto itol=20 ccmaxit=100 charge=-1 mult=1 cmpgrp=auto gtol=3 symm=1 verbosity=3 core=1 unit=angs molden=on popul=off geom=xyz 5 B 0.000000000000 0.000000000000 0.000000000000 H 0.623200000000 0.623200000000 0.623200000000 H -0.623200000000 -0.623200000000 0.623200000000 H -0.623200000000 0.623200000000 -0.623200000000 H 0.623200000000 -0.623200000000 -0.623200000000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvdz basopt=off bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd(t) ccmaxit=100 ccprog=mrcc cctol=9 charge=-1 cialg=disk ciguess=off cmpgrp=auto core=1 corembed=off dboc=off dendec=cholesky dens=2 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=full ghost=none gtol=3 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=20 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=20gb molden=on mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= optalg=bfgs optmaxit=100 optetol=1.0e-7 optgtol=1.0e-5 optstol=1e-4 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off refdet=none rest=0 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=11 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=9 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=1 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=3 wpairtol=0.100000000E-05 gopt is on: full %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Geometry Optimization has started ************************ 2017-11-16 14:19:57 ************************* Executing integ... Allocation of 20.0 Gbytes of memory... Number of atoms: 5 Charge: -1 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 B 0.00000000 0.00000000 0.00000000 11.009305 5 2 H 1.17767732 1.17767732 1.17767732 1.007825 1 3 H -1.17767732 -1.17767732 1.17767732 1.007825 1 4 H -1.17767732 1.17767732 -1.17767732 1.007825 1 5 H 1.17767732 -1.17767732 -1.17767732 1.007825 1 This molecule is a spherical top. Rotational constants [cm-1]: 5.383521834658 5.383521834658 5.383521834658 Point group: Td Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 B 0.00000000 0.00000000 0.00000000 2 H 1.66548724 -0.00000000 1.17767732 3 H -0.00000000 -1.66548724 -1.17767732 4 H 0.00000000 1.66548724 -1.17767732 5 H -1.66548724 0.00000000 1.17767732 Nuclear repulsion energy [au]: 11.606172148474 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. 1 B cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 H cc-pvdz [ 4s 1p | 2s 1p ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] 5 H cc-pvdz [ 4s 1p | 2s 1p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1B1s 1B2s 1B3s 1B1pz 1B1py 1B1px 1B2pz 1B2py 1B2px 1B1d-2 1 1B1d-1 1B1d0 1B1d+1 1B1d+2 2H1s 2H2s 2H1pz 2H1py 2H1px 3H1s 2 3H2s 3H1pz 3H1py 3H1px 4H1s 4H2s 4H1pz 4H1py 4H1px 5H1s 3 5H2s 5H1pz 5H1py 5H1px Maximum number of basis functions per shell: 6 Total number of basis functions: 34 Generating initial guess for the SCF calculation... CPU time [min]: 0.003 Wall time [min]: 0.051 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 15 B1 8 B2 8 A2 3 Calculation of overlap integrals... CPU time [min]: 0.004 Wall time [min]: 0.052 Calculation of kinetic energy integrals... CPU time [min]: 0.004 Wall time [min]: 0.052 Calculation of dipole moment integrals... CPU time [min]: 0.027 Wall time [min]: 0.058 Calculation of second moment integrals... CPU time [min]: 0.041 Wall time [min]: 0.061 Calculation of third moment integrals... CPU time [min]: 0.053 Wall time [min]: 0.064 Calculation of nuclear attraction integrals... CPU time [min]: 0.053 Wall time [min]: 0.065 Calculation of prescreening integrals... CPU time [min]: 0.055 Wall time [min]: 0.065 Calculation of the square root of the overlap matrix... CPU time [min]: 0.061 Wall time [min]: 0.066 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.085 Wall time [min]: 0.069 ************************ 2017-11-16 14:20:02 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-08 tolerance in density deviation 0.100000E-10 @scfsetup: maximum number of iterations: 50 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 50 @scfsetup: diis runs in every iteration Allocation of 20.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 3.34326173583080 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -26.7514038566671530 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.003 @scf diis running in this iteration Frobenius norm of [F,P]: 0.24678947197097 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: warning! norm of density matrix NOT OK! norm difference: 0.106581410E-13 should be 0.d0 @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.25946487437544 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -26.9047061830369785 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.008 Wall time [min]: 0.003 @scf diis running in this iteration Frobenius norm of [F,P]: 0.05675355916625 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: warning! norm of density matrix NOT OK! norm difference: 0.159872116E-13 should be 0.d0 @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.01627735288020 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -26.9130902796309144 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.012 Wall time [min]: 0.003 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00722369730574 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: warning! norm of density matrix NOT OK! norm difference: 0.124344979E-13 should be 0.d0 @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00064105466114 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -26.9136650298032549 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.015 Wall time [min]: 0.004 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00129802716944 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: warning! norm of density matrix NOT OK! norm difference: 0.106581410E-13 should be 0.d0 @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00006856475419 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -26.9136796754854331 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.018 Wall time [min]: 0.004 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00013740075497 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000093971518 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -26.9136804654194535 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.022 Wall time [min]: 0.005 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00000733484849 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: warning! norm of density matrix NOT OK! norm difference: 0.124344979E-13 should be 0.d0 @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000177156 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -26.9136804748624172 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.026 Wall time [min]: 0.005 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00000063283009 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000000846 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -26.9136804748802092 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 3 1 1 0 FINAL BETA OCC: 3 1 1 0 ***FINAL HARTREE-FOCK ENERGY: -26.9136804748802092 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A1 -7.207938 -7.207938 2 A1 -0.470667 -0.470667 3 A1 -0.181676 -0.181676 4 B2 -0.181676 -0.181676 5 B1 -0.181676 -0.181676 6 A1 0.491177 0.491177 7 A1 0.496643 0.496643 8 B2 0.496643 0.496643 9 B1 0.496643 0.496643 10 A1 0.673471 0.673471 11 B2 0.673471 0.673471 12 B1 0.673471 0.673471 13 A1 1.030622 1.030622 14 B1 1.107507 1.107507 15 A1 1.107507 1.107507 16 B2 1.107507 1.107507 17 A1 1.143826 1.143826 18 A2 1.143826 1.143826 19 A1 1.407450 1.407450 20 B1 1.945178 1.945178 21 B2 1.945178 1.945178 22 A1 1.945178 1.945178 23 A2 1.995737 1.995737 24 B1 1.995737 1.995737 25 B2 1.995737 1.995737 26 B1 2.402350 2.402350 27 A1 2.402350 2.402350 28 B2 2.402350 2.402350 29 A1 2.910575 2.910575 30 A2 2.910575 2.910575 31 B2 3.071531 3.071531 32 B1 3.071531 3.071531 33 A1 3.071531 3.071531 34 A1 3.346078 3.346078 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-11-16 14:20:03 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Nov 16 14:20:03 GMT 2017 memory = 20480 Mb 2684354560 8 byte word mrccboot = T scftype = rhf localcc = off core = 1 ovirt = off ccprog = mrcc dfnbasis = 0 dfbasis_cor =none lmp2dens = on dens = 2 verblev = 3 task = 4 epsilon = 0.975000000000000 lmp2= on localNO = F localMP2 = F localMP2_TEST = F LMP2_shortcut = F FOCKTR = F Allocated memory: 20480 Mb onbasis= 34 RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 34 1 100 % second part 100 % integral transformation is completed! CPU and WC time 1.68 1.74 AOs -> MOs occupied and 1 -0.4706669713 2 -0.1816755655 3 -0.1816755655 4 -0.1816755655 virtual energies 5 0.4911769605 6 0.4966433353 7 0.4966433353 8 0.4966433353 9 0.6734706238 10 0.6734706238 11 0.6734706238 12 1.0306223838 13 1.1075068806 14 1.1075068806 15 1.1075068806 16 1.1438260011 17 1.1438260011 18 1.4074502995 19 1.9451782059 20 1.9451782059 21 1.9451782059 22 1.9957368997 23 1.9957368997 24 1.9957368997 25 2.4023502520 26 2.4023502520 27 2.4023502520 28 2.9105746111 29 2.9105746111 30 3.0715307646 31 3.0715307646 32 3.0715307646 33 3.3460781478 Integrals are written to fort.55 Thu Nov 16 14:20:05 GMT 2017 ovirt terminated normally ************************ 2017-11-16 14:20:05 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 33 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 8.7882E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 95.4 Number of intermediates: 181 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 7.2 ************************ 2017-11-16 14:20:05 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 66 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 76 Number of 2 -fold excitations: 4758 Total number of configurations: 4835 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 5.9 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 3660 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 70644 Number of 3 -fold excitations: 148608 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 3660 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 70644 Number of 3 -fold excitations: 148608 Memory requirements /Mbyte/: Minimal Optimal Real*8: 11.3690 18.8400 Integer: 0.6004 Total: 11.9694 19.4404 ************************ 2017-11-16 14:20:05 ************************* Executing mrcc... ********************************************************************** CCSD(T) analytic gradient calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of 18.8 Mbytes of memory... Number of spinorbitals: 66 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 76 Number of 2-fold excitations: 4758 Total number of determinants: 4835 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 5.9 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -26.913680474880 Length of property integral file (Mbytes): 10.3 Property value for ref. det., X-DIP: -0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: -0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: -0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.64467296 CPU time [min]: 0.061 Wall time [min]: 0.008 Iteration 1 CC energy: -27.05096197 Energy decrease: 0.13728150 ====================================================================== Norm of residual vector: 0.11718686 CPU time [min]: 0.093 Wall time [min]: 0.012 Iteration 2 CC energy: -27.07456474 Energy decrease: 0.02360277 ====================================================================== Norm of residual vector: 0.02037702 CPU time [min]: 0.125 Wall time [min]: 0.016 Iteration 3 CC energy: -27.07705034 Energy decrease: 0.00248560 ====================================================================== Norm of residual vector: 0.00451958 CPU time [min]: 0.157 Wall time [min]: 0.020 Iteration 4 CC energy: -27.07725043 Energy decrease: 0.00020010 ====================================================================== Norm of residual vector: 0.00116392 CPU time [min]: 0.189 Wall time [min]: 0.024 Iteration 5 CC energy: -27.07724102 Energy decrease: 0.00000941 ====================================================================== Norm of residual vector: 0.00023443 CPU time [min]: 0.221 Wall time [min]: 0.028 Iteration 6 CC energy: -27.07722655 Energy decrease: 0.00001447 ====================================================================== Norm of residual vector: 0.00005095 CPU time [min]: 0.253 Wall time [min]: 0.032 Iteration 7 CC energy: -27.07722753 Energy decrease: 0.00000097 ====================================================================== Norm of residual vector: 0.00001186 CPU time [min]: 0.285 Wall time [min]: 0.036 Iteration 8 CC energy: -27.07722767 Energy decrease: 0.00000014 ====================================================================== Norm of residual vector: 0.00000238 CPU time [min]: 0.317 Wall time [min]: 0.040 Iteration 9 CC energy: -27.07722755 Energy decrease: 0.00000012 ====================================================================== Norm of residual vector: 0.00000052 CPU time [min]: 0.350 Wall time [min]: 0.044 Iteration 10 CC energy: -27.07722756 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000010 CPU time [min]: 0.382 Wall time [min]: 0.048 Iteration 11 CC energy: -27.07722756 Energy decrease: 2.3755E-09 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 0.415 Wall time [min]: 0.052 Iteration 12 CC energy: -27.07722756 Energy decrease: 1.2370E-10 ====================================================================== Norm of residual vector: 3.7436E-09 CPU time [min]: 0.447 Wall time [min]: 0.056 Iteration 13 CC energy: -27.07722756 Energy decrease: 9.2825E-11 ====================================================================== Norm of residual vector: 7.7372E-10 CPU time [min]: 0.478 Wall time [min]: 0.060 Iteration 14 CC energy: -27.07722756 Energy decrease: 1.2896E-11 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -27.077227557063 Total MP2 energy [au]: -27.050961974644 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 3660 CPU time [min]: 0.481 Wall time [min]: 0.060 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 70644 CPU time [min]: 0.491 Wall time [min]: 0.062 ====================================================================== Number of 3-fold excitations: 148608 CPU time [min]: 0.491 Wall time [min]: 0.062 Total CCSD[T] energy [au]: -27.080073640365 Total CCSD(T) energy [au]: -27.080008461336 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.64467619 CPU time [min]: 0.535 Wall time [min]: 0.067 Iteration 1 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.13005219 CPU time [min]: 0.581 Wall time [min]: 0.073 Iteration 2 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01994667 CPU time [min]: 0.626 Wall time [min]: 0.078 Iteration 3 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00387856 CPU time [min]: 0.671 Wall time [min]: 0.084 Iteration 4 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00087116 CPU time [min]: 0.716 Wall time [min]: 0.090 Iteration 5 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00019701 CPU time [min]: 0.763 Wall time [min]: 0.095 Iteration 6 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00004470 CPU time [min]: 0.808 Wall time [min]: 0.101 Iteration 7 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000725 CPU time [min]: 0.853 Wall time [min]: 0.107 Iteration 8 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000150 CPU time [min]: 0.898 Wall time [min]: 0.112 Iteration 9 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000034 CPU time [min]: 0.944 Wall time [min]: 0.118 Iteration 10 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000006 CPU time [min]: 0.990 Wall time [min]: 0.124 Iteration 11 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 1.036 Wall time [min]: 0.130 Iteration 12 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.9864E-09 CPU time [min]: 1.082 Wall time [min]: 0.135 Iteration 13 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.8181E-10 CPU time [min]: 1.126 Wall time [min]: 0.141 Iteration 14 CI energy: -27.07722756 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -27.077227557063 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 3660 CPU time [min]: 1.127 Wall time [min]: 0.141 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 70644 CPU time [min]: 1.127 Wall time [min]: 0.141 ====================================================================== Number of 3-fold excitations: 148608 CPU time [min]: 1.127 Wall time [min]: 0.141 Total CCSD[T] energy [au]: -27.077227557063 Total CCSD(T) energy [au]: -27.077227557063 Calculating reduced density-matrix for root 1... Components of dipole moment (unrelaxed) [au]: x= -0.00000000 y= -0.00000000 z= 0.00000000 Components of dipole moment (unrelaxed) [Debye]: x= -0.00000000 y= -0.00000000 z= 0.00000000 Total energy from RDM [au]: -26.853305932609 ************************ 2017-11-16 14:20:18 ************************* Executing prop... Allocation of 20.0 Gbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Virial theorem (-V/T): 1.97354515 Dipole moment [au]: 0.00000000 x= 0.00000000 y= 0.00000000 z= -0.00000000 Dipole moment [Debye]: 0.00000000 x= 0.00000000 y= 0.00000000 z= -0.00000000 Quadrupole moment [au]: -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 Quadrupole moment [Debye*Ang]: -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= -0.00000000 -0.00000000 xxz= -4.44839259 -3.16619413 xyy= -0.00000000 -0.00000000 xyz= 0.00000000 0.00000000 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= 4.44839259 3.16619413 yzz= -0.00000000 -0.00000000 zzz= 0.00000000 0.00000000 Calculation of CC first-order properties... Virial theorem (-V/T): 1.97208512 Dipole moment [au]: 0.58916347 x= -0.00000000 y= 0.00000000 z= 0.58916347 Dipole moment [Debye]: 1.49750395 x= -0.00000000 y= 0.00000000 z= 1.49750395 Quadrupole moment [au]: 1.35031680 0.00000000 -0.00000000 0.00000000 0.20752053 -0.00000000 -0.00000000 -0.00000000 -1.55783733 Quadrupole moment [Debye*Ang]: 1.81622216 0.00000000 -0.00000000 0.00000000 0.27912219 -0.00000000 -0.00000000 -0.00000000 -2.09534435 Octapole moment [au] [Debye*Ang^2]: xxx= -0.00000000 -0.00000000 xxy= -0.00000000 -0.00000000 xxz= 6.49599962 4.62360177 xyy= 0.00000000 0.00000000 xyz= -0.00000000 -0.00000000 xzz= 0.00000000 0.00000000 yyy= -0.00000000 -0.00000000 yyz= 1.00352583 0.71427095 yzz= 0.00000000 0.00000000 zzz= -7.49952545 -5.33787272 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integrals... CPU time [min]: 0.158 Wall time [min]: 0.074 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.239 Wall time [min]: 0.119 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integrals... CPU time [min]: 0.240 Wall time [min]: 0.119 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.301 Wall time [min]: 0.133 Calculation of Cartesian gradient for atom 3 Calculation of one-electron integrals... CPU time [min]: 0.302 Wall time [min]: 0.133 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.360 Wall time [min]: 0.147 Center Electric field [au] x y z 1 B 0.0000000000 -0.0000000000 -0.0828776462 2 H 0.0755128783 -0.0000000000 0.0356773377 3 H 0.0000000000 -0.0903285811 -0.1008145480 4 H -0.0000000000 0.0903285811 -0.1008145480 5 H -0.0755128783 0.0000000000 0.0356773377 Core Hamiltonian gradient [au]: 1 B 0.0000000000 -0.0000000000 -0.7625053529 2 H 3.1925385020 0.0000000000 1.9299133679 3 H -0.0000000000 -0.8139897504 -1.5486606914 4 H 0.0000000000 0.8139897504 -1.5486606914 5 H -3.1925385020 -0.0000000000 1.9299133679 Two-electron integral gradient [au]: 1 B -0.0000000000 0.0000000000 1.0972424237 2 H -2.4260031405 -0.0000000000 -1.4446013766 3 H 0.0000000000 -2.0964190238 0.8959801648 4 H -0.0000000000 2.0964190238 0.8959801648 5 H 2.4260031405 0.0000000000 -1.4446013766 Reorthonormalization gradient [au]: 1 B 0.0000000000 -0.0000000000 0.6565446826 2 H -0.2574816336 0.0000000000 -0.3498024016 3 H -0.0000000000 -1.7129480448 0.0215300603 4 H 0.0000000000 1.7129480448 0.0215300603 5 H 0.2574816336 -0.0000000000 -0.3498024016 Nuclear repulsion gradient [au]: 1 B 0.0000000000 0.0000000000 0.0000000000 2 H -1.1614391142 0.0000000000 -0.8212614736 3 H 0.0000000000 1.1614391142 0.8212614736 4 H -0.0000000000 -1.1614391142 0.8212614736 5 H 1.1614391142 -0.0000000000 -0.8212614736 Molecular gradient [au]: 1 B 0.0000000000 -0.0000000000 -0.3218076119 2 H -0.1374221190 0.0000000000 0.0138529193 3 H -0.0000000000 -0.0360216152 0.1470508867 4 H 0.0000000000 0.0360216152 0.1470508867 5 H 0.1374221190 -0.0000000000 0.0138529193 ************************ 2017-11-16 14:20:27 ************************* Executing integ... Allocation of 20.0 Gbytes of memory... Number of atoms: 5 Charge: -1 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 B 0.13114217 0.00000000 0.00000000 11.009305 5 2 H 1.25926288 1.35078262 1.33510433 1.007825 1 3 H -1.32483396 -1.10704584 1.09136755 1.007825 1 4 H -1.32483396 1.10704584 -1.09136755 1.007825 1 5 H 1.25926288 -1.35078262 -1.33510433 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 5.155092858361 4.958063571486 4.274857011264 Point group: C2 Computational point group: C2 Cartesian coordinates in standard orientation [bohr] 1 B 0.00000000 0.00000000 0.04393718 2 H -1.89858538 0.04990795 1.17205789 3 H 0.06099989 1.55335528 -1.41203894 4 H -0.06099989 -1.55335528 -1.41203894 5 H 1.89858538 -0.04990795 1.17205789 Nuclear repulsion energy [au]: 10.929218506088 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. 1 B cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 H cc-pvdz [ 4s 1p | 2s 1p ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] 5 H cc-pvdz [ 4s 1p | 2s 1p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1B1s 1B2s 1B3s 1B1pz 1B1py 1B1px 1B2pz 1B2py 1B2px 1B1d-2 1 1B1d-1 1B1d0 1B1d+1 1B1d+2 2H1s 2H2s 2H1pz 2H1py 2H1px 3H1s 2 3H2s 3H1pz 3H1py 3H1px 4H1s 4H2s 4H1pz 4H1py 4H1px 5H1s 3 5H2s 5H1pz 5H1py 5H1px Maximum number of basis functions per shell: 6 Total number of basis functions: 34 Generating initial guess for the SCF calculation... CPU time [min]: 0.003 Wall time [min]: 0.003 Character table for point group C2: E C2 A 1 1 B 1 -1 Number of basis functions per irrep: A 18 B 16 Calculation of overlap integrals... CPU time [min]: 0.004 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.006 Wall time [min]: 0.004 Calculation of dipole moment integrals... CPU time [min]: 0.010 Wall time [min]: 0.004 Calculation of second moment integrals... CPU time [min]: 0.019 Wall time [min]: 0.006 Calculation of third moment integrals... CPU time [min]: 0.023 Wall time [min]: 0.006 Calculation of nuclear attraction integrals... CPU time [min]: 0.023 Wall time [min]: 0.006 Calculation of prescreening integrals... CPU time [min]: 0.025 Wall time [min]: 0.007 Calculation of the square root of the overlap matrix... CPU time [min]: 0.025 Wall time [min]: 0.007 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.049 Wall time [min]: 0.010 ************************ 2017-11-16 14:20:28 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-08 tolerance in density deviation 0.100000E-10 @scfsetup: maximum number of iterations: 50 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 50 @scfsetup: diis runs in every iteration Allocation of 20.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.016 Wall time [min]: 0.004 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 2.79901792334632 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -26.8057357274423040 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.019 Wall time [min]: 0.004 @scf diis running in this iteration Frobenius norm of [F,P]: 0.22436135580191 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.21492819807230 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -26.9372149788896564 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.023 Wall time [min]: 0.005 @scf diis running in this iteration Frobenius norm of [F,P]: 0.05372339437487 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.01361556396069 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -26.9444512034986730 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.027 Wall time [min]: 0.005 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00796664905954 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00068858112027 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -26.9449786740389854 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.030 Wall time [min]: 0.006 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00133904165452 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00005057060470 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -26.9449974019585667 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.034 Wall time [min]: 0.006 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00014608251876 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000060413634 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -26.9449981778404890 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.037 Wall time [min]: 0.007 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00001782119393 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000589036 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -26.9449981876581575 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.041 Wall time [min]: 0.007 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00000208216425 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000008172 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -26.9449981877820903 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.045 Wall time [min]: 0.008 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00000036335393 @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000000412 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -26.9449981877837530 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A B FINAL ALPHA OCC: 3 2 FINAL BETA OCC: 3 2 ***FINAL HARTREE-FOCK ENERGY: -26.9449981877837530 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A -7.244278 -7.244278 2 A -0.461253 -0.461253 3 B -0.192846 -0.192846 4 A -0.192363 -0.192363 5 B -0.151972 -0.151972 6 A 0.478619 0.478619 7 B 0.483029 0.483029 8 A 0.487663 0.487663 9 B 0.493349 0.493349 10 A 0.665785 0.665785 11 B 0.669205 0.669205 12 B 0.683107 0.683107 13 A 1.007660 1.007660 14 B 1.054454 1.054454 15 A 1.080031 1.080031 16 B 1.085232 1.085232 17 A 1.136813 1.136813 18 A 1.161680 1.161680 19 A 1.326925 1.326925 20 B 1.762295 1.762295 21 B 1.833623 1.833623 22 A 1.858088 1.858088 23 B 1.926494 1.926494 24 A 1.941008 1.941008 25 B 2.095989 2.095989 26 B 2.261988 2.261988 27 A 2.263961 2.263961 28 B 2.557411 2.557411 29 A 2.704133 2.704133 30 A 2.744190 2.744190 31 B 2.893624 2.893624 32 B 2.903271 2.903271 33 A 2.958763 2.958763 34 A 3.150413 3.150413 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-11-16 14:20:28 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Nov 16 14:20:28 GMT 2017 memory = 20480 Mb 2684354560 8 byte word mrccboot = T scftype = rhf localcc = off core = 1 ovirt = off ccprog = mrcc dfnbasis = 0 dfbasis_cor =none lmp2dens = on dens = 2 verblev = 3 task = 4 epsilon = 0.975000000000000 lmp2= on localNO = F localMP2 = F localMP2_TEST = F LMP2_shortcut = F FOCKTR = F Allocated memory: 20480 Mb onbasis= 34 RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 34 1 100 % second part 100 % integral transformation is completed! CPU and WC time 1.71 1.71 AOs -> MOs occupied and 1 -0.4612525715 2 -0.1928464848 3 -0.1923630888 4 -0.1519723388 virtual energies 5 0.4786186516 6 0.4830294483 7 0.4876633778 8 0.4933493094 9 0.6657853300 10 0.6692053500 11 0.6831067805 12 1.0076595365 13 1.0544539796 14 1.0800307677 15 1.0852320386 16 1.1368132014 17 1.1616800562 18 1.3269254042 19 1.7622945116 20 1.8336228388 21 1.8580882950 22 1.9264940030 23 1.9410075489 24 2.0959889149 25 2.2619874987 26 2.2639614469 27 2.5574107762 28 2.7041333548 29 2.7441896130 30 2.8936237804 31 2.9032707644 32 2.9587629445 33 3.1504133714 Integrals are written to fort.55 Thu Nov 16 14:20:31 GMT 2017 ovirt terminated normally ************************ 2017-11-16 14:20:31 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 33 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 3.5153E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 95.4 Number of intermediates: 181 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 14.4 ************************ 2017-11-16 14:20:31 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 66 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 116 Number of 2 -fold excitations: 9192 Total number of configurations: 9309 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 11.2 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 Number of 3 -fold excitations: 297192 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 Number of 3 -fold excitations: 297192 Memory requirements /Mbyte/: Minimal Optimal Real*8: 22.3435 28.2846 Integer: 0.4154 Total: 22.7589 28.7000 ************************ 2017-11-16 14:20:31 ************************* Executing mrcc... ********************************************************************** CCSD(T) analytic gradient calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of 28.3 Mbytes of memory... Number of spinorbitals: 66 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 116 Number of 2-fold excitations: 9192 Total number of determinants: 9309 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 11.2 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -26.944998187784 Length of property integral file (Mbytes): 20.0 Property value for ref. det., X-DIP: -0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: 0.000423815817 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.63175334 CPU time [min]: 0.111 Wall time [min]: 0.014 Iteration 1 CC energy: -27.08197713 Energy decrease: 0.13697894 ====================================================================== Norm of residual vector: 0.11743162 CPU time [min]: 0.171 Wall time [min]: 0.022 Iteration 2 CC energy: -27.10604707 Energy decrease: 0.02406994 ====================================================================== Norm of residual vector: 0.02181846 CPU time [min]: 0.231 Wall time [min]: 0.029 Iteration 3 CC energy: -27.10880053 Energy decrease: 0.00275346 ====================================================================== Norm of residual vector: 0.00505860 CPU time [min]: 0.291 Wall time [min]: 0.037 Iteration 4 CC energy: -27.10905850 Energy decrease: 0.00025797 ====================================================================== Norm of residual vector: 0.00125934 CPU time [min]: 0.351 Wall time [min]: 0.044 Iteration 5 CC energy: -27.10905337 Energy decrease: 0.00000513 ====================================================================== Norm of residual vector: 0.00025161 CPU time [min]: 0.411 Wall time [min]: 0.052 Iteration 6 CC energy: -27.10903780 Energy decrease: 0.00001557 ====================================================================== Norm of residual vector: 0.00005692 CPU time [min]: 0.471 Wall time [min]: 0.059 Iteration 7 CC energy: -27.10903914 Energy decrease: 0.00000135 ====================================================================== Norm of residual vector: 0.00001259 CPU time [min]: 0.532 Wall time [min]: 0.067 Iteration 8 CC energy: -27.10903926 Energy decrease: 0.00000011 ====================================================================== Norm of residual vector: 0.00000253 CPU time [min]: 0.593 Wall time [min]: 0.074 Iteration 9 CC energy: -27.10903913 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00000062 CPU time [min]: 0.654 Wall time [min]: 0.082 Iteration 10 CC energy: -27.10903914 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000013 CPU time [min]: 0.715 Wall time [min]: 0.090 Iteration 11 CC energy: -27.10903914 Energy decrease: 1.5465E-09 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 0.777 Wall time [min]: 0.097 Iteration 12 CC energy: -27.10903914 Energy decrease: 3.6544E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.859 Wall time [min]: 0.108 Iteration 13 CC energy: -27.10903914 Energy decrease: 1.7267E-10 ====================================================================== Norm of residual vector: 1.2494E-09 CPU time [min]: 0.921 Wall time [min]: 0.116 Iteration 14 CC energy: -27.10903914 Energy decrease: 2.1902E-11 ====================================================================== Norm of residual vector: 2.2802E-10 CPU time [min]: 0.980 Wall time [min]: 0.123 Iteration 15 CC energy: -27.10903914 Energy decrease: 2.5544E-12 ====================================================================== Iteration has converged in 15 steps. Final results: Total CCSD energy [au]: -27.109039135749 Total MP2 energy [au]: -27.081977129472 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 CPU time [min]: 0.985 Wall time [min]: 0.124 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 CPU time [min]: 0.999 Wall time [min]: 0.126 ====================================================================== Number of 3-fold excitations: 297192 CPU time [min]: 0.999 Wall time [min]: 0.126 Total CCSD[T] energy [au]: -27.112045861684 Total CCSD(T) energy [au]: -27.111971609323 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.63176360 CPU time [min]: 1.076 Wall time [min]: 0.135 Iteration 1 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.13124717 CPU time [min]: 1.160 Wall time [min]: 0.146 Iteration 2 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.02097997 CPU time [min]: 1.242 Wall time [min]: 0.156 Iteration 3 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00418963 CPU time [min]: 1.325 Wall time [min]: 0.166 Iteration 4 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00099132 CPU time [min]: 1.409 Wall time [min]: 0.177 Iteration 5 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00022314 CPU time [min]: 1.492 Wall time [min]: 0.187 Iteration 6 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00005338 CPU time [min]: 1.576 Wall time [min]: 0.198 Iteration 7 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000956 CPU time [min]: 1.660 Wall time [min]: 0.208 Iteration 8 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000214 CPU time [min]: 1.743 Wall time [min]: 0.219 Iteration 9 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000047 CPU time [min]: 1.828 Wall time [min]: 0.229 Iteration 10 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000010 CPU time [min]: 1.912 Wall time [min]: 0.240 Iteration 11 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 1.997 Wall time [min]: 0.251 Iteration 12 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.4724E-09 CPU time [min]: 2.082 Wall time [min]: 0.261 Iteration 13 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 7.9383E-10 CPU time [min]: 2.166 Wall time [min]: 0.272 Iteration 14 CI energy: -27.10903914 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -27.109039135749 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 CPU time [min]: 2.167 Wall time [min]: 0.272 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 CPU time [min]: 2.167 Wall time [min]: 0.272 ====================================================================== Number of 3-fold excitations: 297192 CPU time [min]: 2.167 Wall time [min]: 0.272 Total CCSD[T] energy [au]: -27.109039135749 Total CCSD(T) energy [au]: -27.109039135749 Calculating reduced density-matrix for root 1... Components of dipole moment (unrelaxed) [au]: x= -0.00000000 y= 0.00000000 z= -0.00890343 Components of dipole moment (unrelaxed) [Debye]: x= -0.00000000 y= 0.00000000 z= -0.02263025 Total energy from RDM [au]: -27.313866647788 ************************ 2017-11-16 14:20:55 ************************* Executing prop... Allocation of 20.0 Gbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Virial theorem (-V/T): 1.98637423 Dipole moment [au]: 0.00042382 x= 0.00000000 y= 0.00000000 z= 0.00042382 Dipole moment [Debye]: 0.00107723 x= 0.00000000 y= 0.00000000 z= 0.00107723 Quadrupole moment [au]: -0.02803816 0.00370843 -0.00000000 0.00370843 -0.09862075 0.00000000 -0.00000000 0.00000000 0.12665891 Quadrupole moment [Debye*Ang]: -0.03771228 0.00498797 -0.00000000 0.00498797 -0.13264827 0.00000000 -0.00000000 0.00000000 0.17036056 Octapole moment [au] [Debye*Ang^2]: xxx= -0.00000000 -0.00000000 xxy= -0.00000000 -0.00000000 xxz= -5.27071028 -3.75148812 xyy= 0.00000000 0.00000000 xyz= 0.13501575 0.09609900 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= 5.17577085 3.68391389 yzz= 0.00000000 0.00000000 zzz= 0.09493943 0.06757422 Calculation of CC first-order properties... Virial theorem (-V/T): 2.00562854 Dipole moment [au]: 0.72431891 x= 0.00000000 y= -0.00000000 z= -0.72431891 Dipole moment [Debye]: 1.84103476 x= 0.00000000 y= -0.00000000 z= -1.84103476 Quadrupole moment [au]: -1.73410776 0.19849041 -0.00000000 0.19849041 1.42542670 0.00000000 -0.00000000 0.00000000 0.30868105 Quadrupole moment [Debye*Ang]: -2.33243408 0.26697638 -0.00000000 0.26697638 1.91724753 0.00000000 -0.00000000 0.00000000 0.41518655 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= -8.68666704 -6.18283428 xyy= -0.00000000 -0.00000000 xyz= -1.71240247 -1.21882198 xzz= -0.00000000 -0.00000000 yyy= 0.00000000 0.00000000 yyz= 5.46305182 3.88838940 yzz= -0.00000000 -0.00000000 zzz= 3.22361522 2.29444488 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integrals... CPU time [min]: 0.205 Wall time [min]: 0.103 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.277 Wall time [min]: 0.148 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integrals... CPU time [min]: 0.278 Wall time [min]: 0.148 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.330 Wall time [min]: 0.162 Calculation of Cartesian gradient for atom 3 Calculation of one-electron integrals... CPU time [min]: 0.331 Wall time [min]: 0.162 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.381 Wall time [min]: 0.175 Center Electric field [au] x y z 1 B -0.0000000000 -0.0000000000 0.0055437109 2 H -0.0606898692 -0.0375558815 0.0874459039 3 H -0.0052377603 0.0256756670 -0.0461375974 4 H 0.0052377603 -0.0256756670 -0.0461375974 5 H 0.0606898692 0.0375558815 0.0874459039 Core Hamiltonian gradient [au]: 1 B -0.0000000000 -0.0000000000 2.2190349355 2 H -2.8533880297 0.2497464016 1.6777512274 3 H 1.8141254589 1.9430700293 -2.7872686951 4 H -1.8141254589 -1.9430700293 -2.7872686951 5 H 2.8533880297 -0.2497464016 1.6777512274 Two-electron integral gradient [au]: 1 B 0.0000000000 -0.0000000000 -2.0308027799 2 H 2.2546478442 0.1312716326 -1.0386902184 3 H -2.1548284618 -0.9557077290 2.0540916083 4 H 2.1548284618 0.9557077290 2.0540916083 5 H -2.2546478442 -0.1312716326 -1.0386902184 Reorthonormalization gradient [au]: 1 B -0.0000000000 0.0000000000 -0.0396486662 2 H 0.3716343239 0.3043300900 -0.0552448340 3 H -0.4171771487 0.0675258786 0.0750691671 4 H 0.4171771487 -0.0675258786 0.0750691671 5 H -0.3716343239 -0.3043300900 -0.0552448340 Nuclear repulsion gradient [au]: 1 B 0.0000000000 0.0000000000 -0.4603193128 2 H 1.0337949468 -0.0277966379 -0.6374517774 3 H -0.0375618629 -0.9758480019 0.8676114338 4 H 0.0375618629 0.9758480019 0.8676114338 5 H -1.0337949468 0.0277966379 -0.6374517774 Molecular gradient [au]: 1 B -0.0000000000 -0.0000000000 -0.2324384911 2 H 0.0634204374 0.0488913064 0.0568540656 3 H 0.0389122829 -0.0560115801 0.0593651800 4 H -0.0389122829 0.0560115801 0.0593651800 5 H -0.0634204374 -0.0488913064 0.0568540656 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ GEOMETRY OPTIMIZATION STEP 1 energy -27.313866647788 rms force 0.173187430258 max force 0.097347393821 rms step 0.500000000000 max step 0.269933282465 energy change 0.460560715179 All quantities are in atomic units @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************ 2017-11-16 14:21:06 ************************* Executing integ... Allocation of 20.0 Gbytes of memory... Number of atoms: 5 Charge: -1 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 B 0.35363725 0.00000000 0.00000000 11.009305 5 2 H 1.18603887 1.50528024 1.48151677 1.007825 1 3 H -1.36285749 -1.20189182 1.17719305 1.007825 1 4 H -1.36285749 1.20189182 -1.17719305 1.007825 1 5 H 1.18603887 -1.50528024 -1.48151677 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 4.694290432761 4.096252832507 3.734267065782 Point group: C2 Computational point group: C2 Cartesian coordinates in standard orientation [bohr] 1 B 0.00000000 0.00000000 0.11848076 2 H -2.11098713 0.06703652 0.95088238 3 H 0.08422162 1.68024824 -1.59801398 4 H -0.08422162 -1.68024824 -1.59801398 5 H 2.11098713 -0.06703652 0.95088238 Nuclear repulsion energy [au]: 10.176819187770 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. Conventional basis set: 1 B cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 H cc-pvdz [ 4s 1p | 2s 1p ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] 5 H cc-pvdz [ 4s 1p | 2s 1p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1B1s 1B2s 1B3s 1B1pz 1B1py 1B1px 1B2pz 1B2py 1B2px 1B1d-2 1 1B1d-1 1B1d0 1B1d+1 1B1d+2 2H1s 2H2s 2H1pz 2H1py 2H1px 3H1s 2 3H2s 3H1pz 3H1py 3H1px 4H1s 4H2s 4H1pz 4H1py 4H1px 5H1s 3 5H2s 5H1pz 5H1py 5H1px Maximum number of basis functions per shell: 6 Total number of basis functions: 34 Character table for point group C2: E C2 A 1 1 B 1 -1 Number of basis functions per irrep: A 18 B 16 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of dipole moment integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of second moment integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of third moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.003 Calculation of nuclear attraction integrals... CPU time [min]: 0.004 Wall time [min]: 0.003 Calculation of prescreening integrals... CPU time [min]: 0.005 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... CPU time [min]: 0.005 Wall time [min]: 0.003 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.029 Wall time [min]: 0.006 ************************ 2017-11-16 14:21:06 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-08 tolerance in density deviation 0.100000E-10 @scfsetup: maximum number of iterations: 50 @scfsetup: restricted closed shell hf calc @scfsetup: restarting scf from SCFDENSITIES file @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 50 @scfsetup: diis runs in every iteration Allocation of 20.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.07140090807169 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -26.8965331775694771 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.002 @scf diis running in this iteration Frobenius norm of [F,P]: 0.05614669551452 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.02326300618033 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -26.9496752038625118 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.007 Wall time [min]: 0.003 @scf diis running in this iteration Frobenius norm of [F,P]: 0.01743104167753 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00146439395089 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -26.9504812794621742 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.011 Wall time [min]: 0.003 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00489805633757 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00029915729695 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -26.9505469421253636 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.014 Wall time [min]: 0.004 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00089549738239 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00001679836461 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -26.9505564998633602 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.018 Wall time [min]: 0.004 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00015266593077 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000050854872 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -26.9505568620930092 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.021 Wall time [min]: 0.005 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00002310815985 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000934076 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -26.9505568708565306 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.025 Wall time [min]: 0.005 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00000245165669 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000009551 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -26.9505568710402628 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.029 Wall time [min]: 0.006 @scf diis running in this iteration Frobenius norm of [F,P]: 0.00000032997396 Reorthogonalization of orbitals ... @SCF: CHECKING CLOSED SHELL DENSITY MATRIX @check_dens: symmetry of density matrix OK! @check_dens: norm of density matrix OK! @check_dens: density idempotency OK! Squared Frobenius norm of difference density: 0.00000000000131 ALPHA OCC: 3 2 BETA OCC: 3 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -26.9505568710426289 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A B FINAL ALPHA OCC: 3 2 FINAL BETA OCC: 3 2 ***FINAL HARTREE-FOCK ENERGY: -26.9505568710426289 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A -7.291375 -7.291375 2 A -0.446828 -0.446828 3 B -0.224925 -0.224925 4 A -0.168507 -0.168507 5 B -0.131950 -0.131950 6 A 0.454405 0.454405 7 A 0.459909 0.459909 8 B 0.462175 0.462175 9 B 0.507578 0.507578 10 B 0.651273 0.651273 11 A 0.679080 0.679080 12 B 0.697701 0.697701 13 A 0.967149 0.967149 14 B 0.994237 0.994237 15 A 1.060893 1.060893 16 A 1.115719 1.115719 17 B 1.120618 1.120618 18 A 1.152873 1.152873 19 A 1.214297 1.214297 20 B 1.538608 1.538608 21 B 1.709657 1.709657 22 A 1.843565 1.843565 23 A 1.913205 1.913205 24 B 1.951819 1.951819 25 B 1.985569 1.985569 26 B 2.152590 2.152590 27 A 2.219560 2.219560 28 A 2.402448 2.402448 29 B 2.605147 2.605147 30 A 2.658160 2.658160 31 B 2.684063 2.684063 32 A 2.801913 2.801913 33 B 2.879325 2.879325 34 A 2.954933 2.954933 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-11-16 14:21:07 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Nov 16 14:21:07 GMT 2017 memory = 20480 Mb 2684354560 8 byte word mrccboot = T scftype = rhf localcc = off core = 1 ovirt = off ccprog = mrcc dfnbasis = 0 dfbasis_cor =none lmp2dens = on dens = 2 verblev = 3 task = 4 epsilon = 0.975000000000000 lmp2= on localNO = F localMP2 = F localMP2_TEST = F LMP2_shortcut = F FOCKTR = F Allocated memory: 20480 Mb onbasis= 34 RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 34 1 100 % second part 100 % integral transformation is completed! CPU and WC time 1.71 1.71 AOs -> MOs occupied and 1 -0.4468284546 2 -0.2249249363 3 -0.1685068809 4 -0.1319495527 virtual energies 5 0.4544048589 6 0.4599088872 7 0.4621754553 8 0.5075782848 9 0.6512727109 10 0.6790795007 11 0.6977007099 12 0.9671491182 13 0.9942373432 14 1.0608934301 15 1.1157191006 16 1.1206184429 17 1.1528731432 18 1.2142973828 19 1.5386076137 20 1.7096567226 21 1.8435650819 22 1.9132045925 23 1.9518189040 24 1.9855692844 25 2.1525904044 26 2.2195602094 27 2.4024476820 28 2.6051466181 29 2.6581600409 30 2.6840633538 31 2.8019127556 32 2.8793251028 33 2.9549334097 Integrals are written to fort.55 Thu Nov 16 14:21:09 GMT 2017 ovirt terminated normally ************************ 2017-11-16 14:21:09 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 33 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 3.5153E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 95.4 Number of intermediates: 181 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 14.4 ************************ 2017-11-16 14:21:10 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 66 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 116 Number of 2 -fold excitations: 9192 Total number of configurations: 9309 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 11.2 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 Number of 3 -fold excitations: 297192 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 Number of 3 -fold excitations: 297192 Memory requirements /Mbyte/: Minimal Optimal Real*8: 22.3435 28.2846 Integer: 0.4154 Total: 22.7589 28.7000 ************************ 2017-11-16 14:21:10 ************************* Executing mrcc... ********************************************************************** CCSD(T) analytic gradient calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of 28.3 Mbytes of memory... Number of spinorbitals: 66 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 116 Number of 2-fold excitations: 9192 Total number of determinants: 9309 Calculation of coupling coefficients... Initial cluster amplitudes are read from unit 16. Length of intermediate file (Mbytes): 11.2 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -26.950556871043 Length of property integral file (Mbytes): 20.0 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: 0.276657775068 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.78676750 CPU time [min]: 0.109 Wall time [min]: 0.014 Iteration 1 CC energy: -27.09417254 Energy decrease: 0.10864960 ====================================================================== Norm of residual vector: 0.13862795 CPU time [min]: 0.168 Wall time [min]: 0.021 Iteration 2 CC energy: -27.11329431 Energy decrease: 0.01912177 ====================================================================== Norm of residual vector: 0.02712931 CPU time [min]: 0.228 Wall time [min]: 0.029 Iteration 3 CC energy: -27.11557639 Energy decrease: 0.00228208 ====================================================================== Norm of residual vector: 0.00655018 CPU time [min]: 0.288 Wall time [min]: 0.036 Iteration 4 CC energy: -27.11586945 Energy decrease: 0.00029306 ====================================================================== Norm of residual vector: 0.00147146 CPU time [min]: 0.348 Wall time [min]: 0.044 Iteration 5 CC energy: -27.11590849 Energy decrease: 0.00003904 ====================================================================== Norm of residual vector: 0.00034265 CPU time [min]: 0.407 Wall time [min]: 0.051 Iteration 6 CC energy: -27.11591190 Energy decrease: 0.00000342 ====================================================================== Norm of residual vector: 0.00007607 CPU time [min]: 0.466 Wall time [min]: 0.058 Iteration 7 CC energy: -27.11591256 Energy decrease: 0.00000066 ====================================================================== Norm of residual vector: 0.00001822 CPU time [min]: 0.526 Wall time [min]: 0.066 Iteration 8 CC energy: -27.11591274 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00000411 CPU time [min]: 0.586 Wall time [min]: 0.073 Iteration 9 CC energy: -27.11591267 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00000106 CPU time [min]: 0.648 Wall time [min]: 0.081 Iteration 10 CC energy: -27.11591268 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000022 CPU time [min]: 0.708 Wall time [min]: 0.089 Iteration 11 CC energy: -27.11591268 Energy decrease: 4.1322E-11 ====================================================================== Norm of residual vector: 0.00000005 CPU time [min]: 0.768 Wall time [min]: 0.096 Iteration 12 CC energy: -27.11591268 Energy decrease: 6.2526E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.829 Wall time [min]: 0.104 Iteration 13 CC energy: -27.11591268 Energy decrease: 3.3788E-10 ====================================================================== Norm of residual vector: 2.8801E-09 CPU time [min]: 0.890 Wall time [min]: 0.111 Iteration 14 CC energy: -27.11591268 Energy decrease: 6.6137E-11 ====================================================================== Norm of residual vector: 6.3469E-10 CPU time [min]: 0.949 Wall time [min]: 0.119 Iteration 15 CC energy: -27.11591268 Energy decrease: 2.0332E-11 ====================================================================== Iteration has converged in 15 steps. Final results: Total CCSD energy [au]: -27.115912677440 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 CPU time [min]: 0.953 Wall time [min]: 0.119 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 CPU time [min]: 0.967 Wall time [min]: 0.121 ====================================================================== Number of 3-fold excitations: 297192 CPU time [min]: 0.967 Wall time [min]: 0.121 Total CCSD[T] energy [au]: -27.119292710082 Total CCSD(T) energy [au]: -27.119175586876 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.78143729 CPU time [min]: 1.049 Wall time [min]: 0.131 Iteration 1 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.17793505 CPU time [min]: 1.129 Wall time [min]: 0.141 Iteration 2 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.02594490 CPU time [min]: 1.209 Wall time [min]: 0.151 Iteration 3 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00539551 CPU time [min]: 1.291 Wall time [min]: 0.162 Iteration 4 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00118539 CPU time [min]: 1.371 Wall time [min]: 0.172 Iteration 5 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00026519 CPU time [min]: 1.451 Wall time [min]: 0.182 Iteration 6 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00006940 CPU time [min]: 1.532 Wall time [min]: 0.192 Iteration 7 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001539 CPU time [min]: 1.613 Wall time [min]: 0.202 Iteration 8 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000397 CPU time [min]: 1.695 Wall time [min]: 0.212 Iteration 9 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000087 CPU time [min]: 1.776 Wall time [min]: 0.222 Iteration 10 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000019 CPU time [min]: 1.859 Wall time [min]: 0.233 Iteration 11 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 1.940 Wall time [min]: 0.243 Iteration 12 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 2.022 Wall time [min]: 0.253 Iteration 13 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.7080E-09 CPU time [min]: 2.105 Wall time [min]: 0.264 Iteration 14 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.6422E-10 CPU time [min]: 2.185 Wall time [min]: 0.273 Iteration 15 CI energy: -27.11591268 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 15 steps. Final results: Total CCSD energy [au]: -27.115912677440 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 7308 CPU time [min]: 2.185 Wall time [min]: 0.273 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 141288 CPU time [min]: 2.185 Wall time [min]: 0.274 ====================================================================== Number of 3-fold excitations: 297192 CPU time [min]: 2.185 Wall time [min]: 0.274 Total CCSD[T] energy [au]: -27.115912677440 Total CCSD(T) energy [au]: -27.115912677440 Calculating reduced density-matrix for root 1... Components of dipole moment (unrelaxed) [au]: x= 0.00000000 y= 0.00000000 z= 0.22236496 Components of dipole moment (unrelaxed) [Debye]: x= 0.00000000 y= 0.00000000 z= 0.56519526 Total energy from RDM [au]: -27.281575735552 ************************ 2017-11-16 14:21:34 ************************* Executing prop... Allocation of 20.0 Gbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Virial theorem (-V/T): 1.99933822 Dipole moment [au]: 0.27665778 x= -0.00000000 y= -0.00000000 z= 0.27665778 Dipole moment [Debye]: 0.70319382 x= -0.00000000 y= -0.00000000 z= 0.70319382 Quadrupole moment [au]: 0.52641456 -0.03522528 0.00000000 -0.03522528 -0.51193430 -0.00000000 0.00000000 -0.00000000 -0.01448026 Quadrupole moment [Debye*Ang]: 0.70804554 -0.04737921 0.00000000 -0.04737921 -0.68856909 -0.00000000 0.00000000 -0.00000000 -0.01947645 Octapole moment [au] [Debye*Ang^2]: xxx= -0.00000000 -0.00000000 xxy= -0.00000000 -0.00000000 xxz= -6.05835551 -4.31210359 xyy= -0.00000000 -0.00000000 xyz= 0.20470837 0.14570351 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= 6.47829235 4.61099842 yzz= 0.00000000 0.00000000 zzz= -0.41993684 -0.29889484 Calculation of CC first-order properties... Virial theorem (-V/T): 2.00990049 Dipole moment [au]: 0.20148467 x= 0.00000000 y= 0.00000000 z= 0.20148467 Dipole moment [Debye]: 0.51212286 x= 0.00000000 y= 0.00000000 z= 0.51212286 Quadrupole moment [au]: -0.25392887 0.22358591 -0.00000000 0.22358591 0.55493295 -0.00000000 -0.00000000 -0.00000000 -0.30100408 Quadrupole moment [Debye*Ang]: -0.34154299 0.30073067 -0.00000000 0.30073067 0.74640374 -0.00000000 -0.00000000 -0.00000000 -0.40486075 Octapole moment [au] [Debye*Ang^2]: xxx= -0.00000000 -0.00000000 xxy= 0.00000000 0.00000000 xxz= -6.75699178 -4.80936592 xyy= 0.00000000 0.00000000 xyz= 1.23172265 0.87669264 xzz= 0.00000000 0.00000000 yyy= -0.00000000 -0.00000000 yyz= 7.03656014 5.00835188 yzz= 0.00000000 0.00000000 zzz= -0.27956836 -0.19898597 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integrals... CPU time [min]: 0.204 Wall time [min]: 0.103 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.278 Wall time [min]: 0.148 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integrals... CPU time [min]: 0.279 Wall time [min]: 0.148 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.331 Wall time [min]: 0.161 Calculation of Cartesian gradient for atom 3 Calculation of one-electron integrals... CPU time [min]: 0.333 Wall time [min]: 0.162 Calculation of two-electron integrals... 1% done. 15% done. 35% done. 53% done. 70% done. 100% done. CPU time [min]: 0.382 Wall time [min]: 0.175 Center Electric field [au] x y z 1 B 0.0000000000 0.0000000000 0.0040290537 2 H -0.0211112265 0.0144712929 0.0478866316 3 H -0.0040638356 -0.0387456991 -0.0290066310 4 H 0.0040638356 0.0387456991 -0.0290066310 5 H 0.0211112265 -0.0144712929 0.0478866316 Core Hamiltonian gradient [au]: 1 B 0.0000000000 -0.0000000000 3.7607750408 2 H -2.6960920341 0.4064164132 0.5227635747 3 H -1.0638851122 1.6113462217 -2.4031510952 4 H 1.0638851122 -1.6113462217 -2.4031510952 5 H 2.6960920341 -0.4064164132 0.5227635747 Two-electron integral gradient [au]: 1 B -0.0000000000 0.0000000000 -3.1061717920 2 H 1.5337391374 -0.3195190680 -0.0719131632 3 H 0.9004449084 -0.3859667906 1.6249990592 4 H -0.9004449084 0.3859667906 1.6249990592 5 H -1.5337391374 0.3195190680 -0.0719131632 Reorthonormalization gradient [au]: 1 B -0.0000000000 -0.0000000000 -0.0124049802 2 H -0.1002199732 0.0085115200 0.0619052906 3 H -0.0797651597 0.5410581584 -0.0557028005 4 H 0.0797651597 -0.5410581584 -0.0557028005 5 H 0.1002199732 -0.0085115200 0.0619052906 Nuclear repulsion gradient [au]: 1 B 0.0000000000 -0.0000000000 -0.5248268909 2 H 1.0406058621 -0.0339775673 -0.4553254234 3 H -0.0368735846 -0.7590021983 0.7177388689 4 H 0.0368735846 0.7590021983 0.7177388689 5 H -1.0406058621 0.0339775673 -0.4553254234 Molecular gradient [au]: 1 B 0.0000000000 -0.0000000000 0.1421813381 2 H -0.0215270614 0.0444082579 -0.0663803025 3 H -0.1205486287 -0.0746809256 -0.0047103666 4 H 0.1205486287 0.0746809256 -0.0047103666 5 H 0.0215270614 -0.0444082579 -0.0663803025 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ GEOMETRY OPTIMIZATION STEP 2 energy -27.281575735552 rms force 0.255916016157 max force 0.110000962412 rms step 0.600000000000 max step 0.337255632271 energy change -0.032290912236 All quantities are in atomic units @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************ 2017-11-16 14:21:44 ************************* Executing integ... Allocation of 20.0 Gbytes of memory... Number of atoms: 5 Charge: -1 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 B 0.31430784 0.00000000 0.00000000 11.009305 5 2 H 1.25656251 1.62255655 1.35555101 1.007825 1 3 H -1.41371643 -1.47184221 1.13927211 1.007825 1 4 H -1.41371643 1.47184221 -1.13927211 1.007825 1 5 H 1.25656251 -1.62255655 -1.35555101 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 4.407595493422 3.764100772336 3.416888802636 Point group: C2 Computational point group: C2 Cartesian coordinates in standard orientation [bohr] 1 B 0.00000000 0.00000000 0.10530404 2 H -1.93440389 0.85339901 1.04755871 3 H 1.09893378 1.50220004 -1.62272024 4 H -1.09893378 -1.50220004 -1.62272024 5 H 1.93440389 -0.85339901 1.04755871 Nuclear repulsion energy [au]: 9.798110383114 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. Conventional basis set: 1 B cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 H cc-pvdz [ 4s 1p | 2s 1p ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] 5 H cc-pvdz [ 4s 1p | 2s 1p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1B1s 1B2s 1B3s 1B1pz 1B1py 1B1px 1B2pz 1B2py 1B2px 1B1d-2 1 1B1d-1 1B1d0 1B1d+1 1B1d+2 2H1s 2H2s 2H1pz 2H1py 2H1px 3H1s 2 3H2s 3H1pz 3H1py 3H1px 4H1s 4H2s 4H1pz 4H1py 4H1px 5H1s 3 5H2s 5H1pz 5H1py 5H1px Maximum number of basis functions per shell: 6 Total number of basis functions: 34 Character table for point group C2: E C2 A 1 1 B 1 -1 Number of basis functions per irrep: A 18 B 16