********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, 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: May 23, 2018 ************************ 2018-05-25 07:12:59 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pVTZ calc=CCSD mem=7500MB nacto=0 nactv=0 ccprog=mrcc scfiguess=core mult=1 gopt=full unit=bohr geom=xyz 5 C 0 0 0 H 1.189176 1.681748 0 H 1.189176 -1.681748 0 H -1.189176 0 -1.681748 H -1.189176 0 1.681748 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvtz basis_sm=none basopt=off bfbasis=none 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 ccmaxit=50 ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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 dual=off 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=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=12 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk maxact=off maxdim=100 maxex=0 mem=7500mb 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=50 optetol=1e-6 optgtol=1e-4 optstol=1e-4 orblocc=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=mulli pressure=100000 qscf=off qmmm=off redcost_exc=off refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=9 scfext=10 scfiguess=core scflshift=off scfmaxit=50 scftype= scftol=8 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=bohr verbosity=2 wpairtol=0.100000000E-05 gopt is on: full %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Geometry Optimization has started ************************ 2018-05-25 07:13:00 ************************* Executing integ... Allocation of 7500.0 Mbytes of memory... Number of atoms: 5 Charge: 0 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 0.00000000 0.00000000 0.00000000 12.000000 6 2 H 1.18917600 1.68174800 0.00000000 1.007825 1 3 H 1.18917600 -1.68174800 0.00000000 1.007825 1 4 H -1.18917600 0.00000000 -1.68174800 1.007825 1 5 H -1.18917600 0.00000000 1.68174800 1.007825 1 This molecule is a prolate symmetric top. Rotational constants [cm-1]: 5.279918981903 5.279916384722 5.279916384722 Point group: D2d Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 C 0.00000000 0.00000000 0.00000000 2 H 1.68174800 0.00000000 1.18917600 3 H -1.68174800 0.00000000 1.18917600 4 H 0.00000000 1.68174800 -1.18917600 5 H 0.00000000 -1.68174800 -1.18917600 Nuclear repulsion energy [au]: 13.435969144784 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 3 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 4 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 5 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Total number of basis functions: 86 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 33 B1 21 B2 21 A2 11 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.008 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.126827E-02 CPU time [min]: 0.004 Wall time [min]: 0.009 Calculation of kinetic energy integrals... CPU time [min]: 0.004 Wall time [min]: 0.009 Calculation of dipole moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.010 Calculation of second moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.011 Calculation of third moment integrals... CPU time [min]: 0.005 Wall time [min]: 0.015 Calculation of nuclear attraction integrals... CPU time [min]: 0.005 Wall time [min]: 0.015 Calculation of prescreening integrals... CPU time [min]: 0.007 Wall time [min]: 0.016 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 0.053 Wall time [min]: 0.039 ************************ 2018-05-25 07:13:03 ************************* Executing scf... Allocation of 7500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.006 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS 0.0000000000000000 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.008 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -27.0391533730661564 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.008 Wall time [min]: 0.010 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -34.0509379476658722 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.012 Wall time [min]: 0.012 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -39.1478898560257420 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.015 Wall time [min]: 0.013 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -40.1309999826137869 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.019 Wall time [min]: 0.015 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -40.2130233991599724 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.023 Wall time [min]: 0.017 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -40.2132755574013601 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.027 Wall time [min]: 0.019 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -40.2133024474343870 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.030 Wall time [min]: 0.021 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -40.2133029177632650 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.034 Wall time [min]: 0.023 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -40.2133029239293762 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.038 Wall time [min]: 0.025 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -40.2133029240583397 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.042 Wall time [min]: 0.027 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -40.2133029240586524 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.045 Wall time [min]: 0.029 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -40.2133029240585458 [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: -40.2133029240585458 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-05-25 07:13:05 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri May 25 07:13:05 CEST 2018 Allocated memory: 7500 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 86 1 100 % second part 100 % integral transformation is completed! CPU and WC time 55.04 52.90 AOs -> MOs inttol = 1.000000000000000E-012 12.0000000000000 Integrals are written to fort.55 Fri May 25 07:14:08 CEST 2018 ovirt terminated normally ************************ 2018-05-25 07:14:08 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 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: 4.0726E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5653.2 Number of intermediates: 161 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 238.9 ************************ 2018-05-25 07:14:08 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of5653.2 Mbytes of memory... Number of spinorbitals: 170 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-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 200 Number of 2 -fold excitations: 36726 Total number of configurations: 36927 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 181.2 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 252.7484 481.3375 Integer: 0.9693 Total: 253.7178 482.3068 ************************ 2018-05-25 07:14:10 ************************* Executing mrcc... ********************************************************************** CCSD analytic gradient calculation OpenMP parallel version is running. Number of CPUs: 2 Allocation of 481.3 Mbytes of memory... Number of spinorbitals: 170 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-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 200 Number of 2-fold excitations: 36726 Total number of determinants: 36927 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 181.2 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -40.213302924059 Length of property integral file (Mbytes): 447.0 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: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.91055325 CPU time [min]: 0.277 Wall time [min]: 0.247 Iteration 1 CC energy: -40.41161294 Energy decrease: 0.19831001 ====================================================================== Norm of residual vector: 0.13358230 CPU time [min]: 0.443 Wall time [min]: 0.359 Iteration 2 CC energy: -40.42677274 Energy decrease: 0.01515980 ====================================================================== Norm of residual vector: 0.03338425 CPU time [min]: 0.606 Wall time [min]: 0.466 Iteration 3 CC energy: -40.43133142 Energy decrease: 0.00455868 ====================================================================== Norm of residual vector: 0.00834060 CPU time [min]: 0.770 Wall time [min]: 0.573 Iteration 4 CC energy: -40.43181869 Energy decrease: 0.00048727 ====================================================================== Norm of residual vector: 0.00181195 CPU time [min]: 0.934 Wall time [min]: 0.680 Iteration 5 CC energy: -40.43180806 Energy decrease: 0.00001063 ====================================================================== Norm of residual vector: 0.00038400 CPU time [min]: 1.111 Wall time [min]: 0.828 Iteration 6 CC energy: -40.43180849 Energy decrease: 0.00000043 ====================================================================== Norm of residual vector: 0.00008394 CPU time [min]: 1.272 Wall time [min]: 0.935 Iteration 7 CC energy: -40.43180867 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00001571 CPU time [min]: 1.434 Wall time [min]: 1.042 Iteration 8 CC energy: -40.43180906 Energy decrease: 0.00000040 ====================================================================== Norm of residual vector: 0.00000310 CPU time [min]: 1.597 Wall time [min]: 1.149 Iteration 9 CC energy: -40.43180905 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000057 CPU time [min]: 1.765 Wall time [min]: 1.315 Iteration 10 CC energy: -40.43180905 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000013 CPU time [min]: 1.927 Wall time [min]: 1.422 Iteration 11 CC energy: -40.43180905 Energy decrease: 3.6821E-09 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 2.092 Wall time [min]: 1.530 Iteration 12 CC energy: -40.43180905 Energy decrease: 5.0244E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 2.256 Wall time [min]: 1.637 Iteration 13 CC energy: -40.43180905 Energy decrease: 5.9366E-11 ====================================================================== Iteration has converged in 13 steps. Final results: Total CCSD energy [au]: -40.431809051775 Total MP2 energy [au]: -40.411612936952 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.91061109 CPU time [min]: 2.432 Wall time [min]: 1.741 Iteration 1 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.21105819 CPU time [min]: 2.617 Wall time [min]: 1.850 Iteration 2 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03144677 CPU time [min]: 2.811 Wall time [min]: 1.965 Iteration 3 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00656335 CPU time [min]: 2.995 Wall time [min]: 2.074 Iteration 4 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00142921 CPU time [min]: 3.183 Wall time [min]: 2.183 Iteration 5 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00033402 CPU time [min]: 3.371 Wall time [min]: 2.292 Iteration 6 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00007880 CPU time [min]: 3.554 Wall time [min]: 2.401 Iteration 7 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001805 CPU time [min]: 3.738 Wall time [min]: 2.511 Iteration 8 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000390 CPU time [min]: 3.925 Wall time [min]: 2.620 Iteration 9 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000073 CPU time [min]: 4.115 Wall time [min]: 2.729 Iteration 10 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000015 CPU time [min]: 4.305 Wall time [min]: 2.839 Iteration 11 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 4.491 Wall time [min]: 2.948 Iteration 12 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 4.673 Wall time [min]: 3.057 Iteration 13 CI energy: -40.43180905 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 13 steps. Final results: Total CCSD energy [au]: -40.431809051775 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]: -40.431809051787 ************************ 2018-05-25 07:19:27 ************************* Executing prop... Allocation of 7500.0 Mbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Virial theorem (-V/T): 2.00158976 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]: -0.00000091 -0.00000000 -0.00000000 -0.00000000 -0.00000091 0.00000000 -0.00000000 0.00000000 0.00000182 Quadrupole moment [Debye*Ang]: -0.00000123 -0.00000000 -0.00000000 -0.00000000 -0.00000123 0.00000000 -0.00000000 0.00000000 0.00000245 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= 2.45720523 1.74894383 xyy= -0.00000000 -0.00000000 xyz= 0.00000000 0.00000000 xzz= -0.00000000 -0.00000000 yyy= 0.00000000 0.00000000 yyz= -2.45720523 -1.74894383 yzz= -0.00000000 -0.00000000 zzz= 0.00000000 0.00000000 Calculation of CC first-order properties... Virial theorem (-V/T): 2.00087891 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]: -0.00000088 0.00000000 -0.00000000 0.00000000 -0.00000088 0.00000000 -0.00000000 0.00000000 0.00000176 Quadrupole moment [Debye*Ang]: -0.00000118 0.00000000 -0.00000000 0.00000000 -0.00000118 0.00000000 -0.00000000 0.00000000 0.00000237 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= 2.50769670 1.78488171 xyy= -0.00000000 -0.00000000 xyz= 0.00000000 0.00000000 xzz= -0.00000000 -0.00000000 yyy= 0.00000000 0.00000000 yyz= -2.50769670 -1.78488171 yzz= -0.00000000 -0.00000000 zzz= -0.00000000 -0.00000000 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integrals... CPU time [min]: 2.715 Wall time [min]: 2.618 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.093 Wall time [min]: 2.985 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integrals... CPU time [min]: 3.097 Wall time [min]: 2.989 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.273 Wall time [min]: 3.157 Calculation of Cartesian gradient for atom 4 Calculation of one-electron integrals... CPU time [min]: 3.277 Wall time [min]: 3.161 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.458 Wall time [min]: 3.339 Center Electric field [au] x y z 1 C -0.0000000000 0.0000000000 -0.0000000000 2 H 0.0050755471 -0.0000000000 0.0035889010 3 H -0.0050755471 0.0000000000 0.0035889010 4 H 0.0000000000 0.0050755471 -0.0035889010 5 H -0.0000000000 -0.0050755471 -0.0035889010 Core Hamiltonian gradient [au]: 1 C -0.0000000000 0.0000000000 -0.0000000001 2 H 2.9875589510 -0.0000000000 2.1125248873 3 H -2.9875589510 0.0000000000 2.1125248873 4 H -0.0000000000 2.9875589510 -2.1125248873 5 H 0.0000000000 -2.9875589510 -2.1125248873 Two-electron integral gradient [au]: 1 C 0.0000000000 -0.0000000000 0.0000000000 2 H -1.5260316769 0.0000000000 -1.0790684663 3 H 1.5260316769 -0.0000000000 -1.0790684663 4 H 0.0000000000 -1.5260316769 1.0790684663 5 H -0.0000000000 1.5260316769 1.0790684663 Reorthonormalization gradient [au]: 1 C 0.0000000000 0.0000000000 -0.0000000001 2 H 0.1287551030 -0.0000000000 0.0910437082 3 H -0.1287551030 0.0000000000 0.0910437082 4 H -0.0000000000 0.1287551030 -0.0910437081 5 H 0.0000000000 -0.1287551030 -0.0910437081 Nuclear repulsion gradient [au]: 1 C 0.0000000000 0.0000000000 0.0000000000 2 H -1.3315475880 0.0000000000 -0.9415467460 3 H 1.3315475880 -0.0000000000 -0.9415467460 4 H 0.0000000000 -1.3315475880 0.9415467460 5 H 0.0000000000 1.3315475880 0.9415467460 Molecular gradient [au]: 1 C 0.0000000000 0.0000000000 0.0000000000 2 H 0.0012245831 0.0000000000 0.0008659669 3 H -0.0012245831 -0.0000000000 0.0008659669 4 H -0.0000000000 0.0012245831 -0.0008659669 5 H 0.0000000000 -0.0012245831 -0.0008659669 ************************ 2018-05-25 07:22:48 ************************* Executing integ... Allocation of 7500.0 Mbytes of memory... Number of atoms: 5 Charge: 0 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C -0.00000000 0.00000000 0.00000000 12.000000 6 2 H 1.18737463 1.67920113 0.00000000 1.007825 1 3 H 1.18737463 -1.67920113 -0.00000000 1.007825 1 4 H -1.18737463 0.00000000 -1.67920113 1.007825 1 5 H -1.18737463 0.00000000 1.67920113 1.007825 1 This molecule is a spherical top. Rotational constants [cm-1]: 5.295947410625 5.295946845276 5.295946845269 Point group: Td Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 C -0.00000000 -0.00000000 -0.00000000 2 H 1.67920113 0.00000000 1.18737463 3 H -1.67920113 0.00000000 1.18737463 4 H 0.00000000 1.67920113 -1.18737463 5 H -0.00000000 -1.67920113 -1.18737463 Nuclear repulsion energy [au]: 13.456349431186 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 3 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 4 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 5 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Total number of basis functions: 86 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 33 B1 21 B2 21 A2 11 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.008 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.126270E-02 CPU time [min]: 0.003 Wall time [min]: 0.009 Calculation of kinetic energy integrals... CPU time [min]: 0.003 Wall time [min]: 0.009 Calculation of dipole moment integrals... CPU time [min]: 0.003 Wall time [min]: 0.010 Calculation of second moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.011 Calculation of third moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.014 Calculation of nuclear attraction integrals... CPU time [min]: 0.004 Wall time [min]: 0.014 Calculation of prescreening integrals... CPU time [min]: 0.006 Wall time [min]: 0.016 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 0.055 Wall time [min]: 0.041 ************************ 2018-05-25 07:22:51 ************************* Executing scf... Allocation of 7500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.007 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS 0.0000000000000000 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.005 Wall time [min]: 0.008 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -27.0467930529615046 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.009 Wall time [min]: 0.010 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -34.0453613427765163 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.013 Wall time [min]: 0.012 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -39.1508543250793792 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.016 Wall time [min]: 0.014 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -40.1315712996440865 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.020 Wall time [min]: 0.016 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -40.2130863239448644 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.024 Wall time [min]: 0.018 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -40.2133370264082188 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.028 Wall time [min]: 0.020 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -40.2133636749910508 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.032 Wall time [min]: 0.022 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -40.2133641416507714 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.035 Wall time [min]: 0.024 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -40.2133641477652333 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.039 Wall time [min]: 0.026 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -40.2133641478932802 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.043 Wall time [min]: 0.028 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -40.2133641478934862 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.047 Wall time [min]: 0.029 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -40.2133641478937705 [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: -40.2133641478937705 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-05-25 07:22:54 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri May 25 07:22:54 CEST 2018 Allocated memory: 7500 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 86 1 100 % second part 100 % integral transformation is completed! CPU and WC time 54.13 60.57 AOs -> MOs inttol = 1.000000000000000E-012 12.0000000000000 Integrals are written to fort.55 Fri May 25 07:24:22 CEST 2018 ovirt terminated normally ************************ 2018-05-25 07:24:23 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 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: 4.0726E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5653.2 Number of intermediates: 161 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 238.9 ************************ 2018-05-25 07:24:23 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of5653.2 Mbytes of memory... Number of spinorbitals: 170 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-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 200 Number of 2 -fold excitations: 36726 Total number of configurations: 36927 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 181.2 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 252.7484 481.3375 Integer: 0.9693 Total: 253.7178 482.3068 ************************ 2018-05-25 07:24:25 ************************* Executing mrcc... ********************************************************************** CCSD analytic gradient calculation OpenMP parallel version is running. Number of CPUs: 2 Allocation of 481.3 Mbytes of memory... Number of spinorbitals: 170 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-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 200 Number of 2-fold excitations: 36726 Total number of determinants: 36927 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 181.2 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -40.213364147894 Length of property integral file (Mbytes): 447.0 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: -0.000000000001 Sorting integrals... Property value for ref. det., Z-DIP: -0.000000000005 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.91113278 CPU time [min]: 0.378 Wall time [min]: 0.324 Iteration 1 CC energy: -40.41164455 Energy decrease: 0.19828040 ====================================================================== Norm of residual vector: 0.13350050 CPU time [min]: 0.548 Wall time [min]: 0.436 Iteration 2 CC energy: -40.42680547 Energy decrease: 0.01516092 ====================================================================== Norm of residual vector: 0.03330626 CPU time [min]: 0.732 Wall time [min]: 0.624 Iteration 3 CC energy: -40.43134759 Energy decrease: 0.00454212 ====================================================================== Norm of residual vector: 0.00830646 CPU time [min]: 0.896 Wall time [min]: 0.735 Iteration 4 CC energy: -40.43183073 Energy decrease: 0.00048314 ====================================================================== Norm of residual vector: 0.00180328 CPU time [min]: 1.060 Wall time [min]: 0.845 Iteration 5 CC energy: -40.43182002 Energy decrease: 0.00001071 ====================================================================== Norm of residual vector: 0.00038139 CPU time [min]: 1.224 Wall time [min]: 0.955 Iteration 6 CC energy: -40.43182036 Energy decrease: 0.00000034 ====================================================================== Norm of residual vector: 0.00008325 CPU time [min]: 1.390 Wall time [min]: 1.074 Iteration 7 CC energy: -40.43182054 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00001555 CPU time [min]: 1.559 Wall time [min]: 1.212 Iteration 8 CC energy: -40.43182093 Energy decrease: 0.00000039 ====================================================================== Norm of residual vector: 0.00000307 CPU time [min]: 1.723 Wall time [min]: 1.323 Iteration 9 CC energy: -40.43182093 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000056 CPU time [min]: 1.889 Wall time [min]: 1.433 Iteration 10 CC energy: -40.43182092 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000013 CPU time [min]: 2.058 Wall time [min]: 1.544 Iteration 11 CC energy: -40.43182092 Energy decrease: 3.6876E-09 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 2.229 Wall time [min]: 1.705 Iteration 12 CC energy: -40.43182092 Energy decrease: 4.7943E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 2.394 Wall time [min]: 1.815 Iteration 13 CC energy: -40.43182092 Energy decrease: 5.6332E-11 ====================================================================== Iteration has converged in 13 steps. Final results: Total CCSD energy [au]: -40.431820922652 Total MP2 energy [au]: -40.411644547667 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.91119012 CPU time [min]: 2.573 Wall time [min]: 1.920 Iteration 1 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.21079125 CPU time [min]: 2.758 Wall time [min]: 2.031 Iteration 2 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03136615 CPU time [min]: 2.947 Wall time [min]: 2.142 Iteration 3 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00653666 CPU time [min]: 3.139 Wall time [min]: 2.254 Iteration 4 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00142140 CPU time [min]: 3.329 Wall time [min]: 2.365 Iteration 5 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00033166 CPU time [min]: 3.523 Wall time [min]: 2.476 Iteration 6 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00007813 CPU time [min]: 3.713 Wall time [min]: 2.587 Iteration 7 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001788 CPU time [min]: 3.898 Wall time [min]: 2.698 Iteration 8 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000387 CPU time [min]: 4.088 Wall time [min]: 2.841 Iteration 9 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000072 CPU time [min]: 4.278 Wall time [min]: 2.952 Iteration 10 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000015 CPU time [min]: 4.471 Wall time [min]: 3.064 Iteration 11 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 4.657 Wall time [min]: 3.175 Iteration 12 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 4.846 Wall time [min]: 3.314 Iteration 13 CI energy: -40.43182092 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 13 steps. Final results: Total CCSD energy [au]: -40.431820922652 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]: -40.431820922664 ************************ 2018-05-25 07:30:00 ************************* Executing prop... Allocation of 7500.0 Mbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Virial theorem (-V/T): 2.00135667 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]: -0.00000020 -0.00000000 -0.00000000 -0.00000000 -0.00000020 0.00000000 -0.00000000 0.00000000 0.00000039 Quadrupole moment [Debye*Ang]: -0.00000027 -0.00000000 -0.00000000 -0.00000000 -0.00000027 0.00000000 -0.00000000 0.00000000 0.00000053 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= 2.44117758 1.73753597 xyy= -0.00000000 -0.00000000 xyz= -0.00000000 -0.00000000 xzz= -0.00000000 -0.00000000 yyy= -0.00000000 -0.00000000 yyz= -2.44117758 -1.73753597 yzz= 0.00000000 0.00000000 zzz= 0.00000000 0.00000000 Calculation of CC first-order properties... Virial theorem (-V/T): 2.00065879 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]: -0.00000019 0.00000000 -0.00000000 0.00000000 -0.00000019 0.00000000 -0.00000000 0.00000000 0.00000038 Quadrupole moment [Debye*Ang]: -0.00000026 0.00000000 -0.00000000 0.00000000 -0.00000026 0.00000000 -0.00000000 0.00000000 0.00000051 Octapole moment [au] [Debye*Ang^2]: xxx= -0.00000000 -0.00000000 xxy= -0.00000000 -0.00000000 xxz= 2.49263867 1.77416399 xyy= 0.00000000 0.00000000 xyz= 0.00000000 0.00000000 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= -2.49263867 -1.77416399 yzz= -0.00000000 -0.00000000 zzz= 0.00000000 0.00000000 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integrals... CPU time [min]: 2.732 Wall time [min]: 2.630 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.107 Wall time [min]: 3.068 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integrals... CPU time [min]: 3.111 Wall time [min]: 3.072 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.289 Wall time [min]: 3.239 Calculation of Cartesian gradient for atom 4 Calculation of one-electron integrals... CPU time [min]: 3.293 Wall time [min]: 3.243 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.469 Wall time [min]: 3.411 Center Electric field [au] x y z 1 C -0.0000000000 0.0000000000 0.0000000000 2 H 0.0059949063 -0.0000000000 0.0042390275 3 H -0.0059949063 0.0000000000 0.0042390275 4 H -0.0000000000 0.0059949063 -0.0042390275 5 H 0.0000000000 -0.0059949063 -0.0042390275 Core Hamiltonian gradient [au]: 1 C 0.0000000000 0.0000000001 -0.0000000000 2 H 2.9914009290 -0.0000000014 2.1152402506 3 H -2.9914009290 0.0000000014 2.1152402506 4 H -0.0000000042 2.9914009312 -2.1152402475 5 H 0.0000000042 -2.9914009312 -2.1152402475 Two-electron integral gradient [au]: 1 C -0.0000000000 -0.0000000002 -0.0000000000 2 H -1.5267768433 0.0000000012 -1.0795945028 3 H 1.5267768433 -0.0000000012 -1.0795945028 4 H 0.0000000037 -1.5267768452 1.0795945000 5 H -0.0000000037 1.5267768452 1.0795945000 Reorthonormalization gradient [au]: 1 C 0.0000000000 -0.0000000001 -0.0000000000 2 H 0.1287062316 -0.0000000002 0.0910090712 3 H -0.1287062316 0.0000000002 0.0910090712 4 H -0.0000000005 0.1287062320 -0.0910090709 5 H 0.0000000005 -0.1287062320 -0.0910090709 Nuclear repulsion gradient [au]: 1 C -0.0000000000 0.0000000000 0.0000000000 2 H -1.3355903094 0.0000000000 -0.9444050554 3 H 1.3355903094 -0.0000000000 -0.9444050554 4 H -0.0000000000 -1.3355903094 0.9444050554 5 H 0.0000000000 1.3355903094 0.9444050554 Molecular gradient [au]: 1 C 0.0000000000 0.0000000000 -0.0000000000 2 H 0.0003275446 -0.0000000000 0.0002316211 3 H -0.0003275446 0.0000000000 0.0002316211 4 H 0.0000000000 0.0003275446 -0.0002316212 5 H -0.0000000000 -0.0003275446 -0.0002316212 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ GEOMETRY OPTIMIZATION STEP 1 energy -40.431820922664 rms force 0.000802331219 max force 0.000401165618 rms step 0.006239066941 max step 0.003119533453 energy change 0.000011870877 All quantities are in atomic units @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************ 2018-05-25 07:33:25 ************************* Executing integ... Allocation of 7500.0 Mbytes of memory... Number of atoms: 5 Charge: 0 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C -0.00000000 0.00000000 0.00000000 12.000000 6 2 H 1.18671690 1.67827115 -0.00000000 1.007825 1 3 H 1.18671690 -1.67827115 -0.00000000 1.007825 1 4 H -1.18671690 -0.00000000 -1.67827115 1.007825 1 5 H -1.18671690 0.00000000 1.67827115 1.007825 1 This molecule is a spherical top. Rotational constants [cm-1]: 5.301818327374 5.301818326684 5.301818289092 Point group: Td Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 C 0.00000000 -0.00000000 -0.00000000 2 H 1.67827115 -0.00000000 1.18671690 3 H -1.67827115 0.00000000 1.18671690 4 H -0.00000000 1.67827115 -1.18671690 5 H 0.00000000 -1.67827115 -1.18671690 Nuclear repulsion energy [au]: 13.463806465646 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. Conventional basis set: 1 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 3 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 4 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 5 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Total number of basis functions: 86 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 33 B1 21 B2 21 A2 11 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.006 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.126068E-02 CPU time [min]: 0.004 Wall time [min]: 0.007 Calculation of kinetic energy integrals... CPU time [min]: 0.004 Wall time [min]: 0.007 Calculation of dipole moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.008 Calculation of second moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.009 Calculation of third moment integrals... CPU time [min]: 0.005 Wall time [min]: 0.012 Calculation of nuclear attraction integrals... CPU time [min]: 0.005 Wall time [min]: 0.012 Calculation of prescreening integrals... CPU time [min]: 0.006 Wall time [min]: 0.012 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 0.053 Wall time [min]: 0.036 ************************ 2018-05-25 07:33:27 ************************* Executing scf... Allocation of 7500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.005 Wall time [min]: 0.006 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -40.2133827425088057 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.009 Wall time [min]: 0.008 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -40.2133829436663888 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.012 Wall time [min]: 0.010 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -40.2133829589544050 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.016 Wall time [min]: 0.012 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -40.2133829616040472 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.020 Wall time [min]: 0.014 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -40.2133829616495078 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.024 Wall time [min]: 0.016 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -40.2133829616506517 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.028 Wall time [min]: 0.018 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -40.2133829616507654 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.032 Wall time [min]: 0.020 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -40.2133829616506659 [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: -40.2133829616506659 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-05-25 07:33:29 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri May 25 07:33:29 CEST 2018 Allocated memory: 7500 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 86 1 100 % second part 100 % integral transformation is completed! CPU and WC time 53.71 55.57 AOs -> MOs inttol = 1.000000000000000E-012 12.0000000000000 Integrals are written to fort.55 Fri May 25 07:34:56 CEST 2018 ovirt terminated normally ************************ 2018-05-25 07:34:57 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 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: 4.0726E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5653.2 Number of intermediates: 161 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 238.9 ************************ 2018-05-25 07:34:57 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of5653.2 Mbytes of memory... Number of spinorbitals: 170 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-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 200 Number of 2 -fold excitations: 36726 Total number of configurations: 36927 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 181.2 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 252.7484 481.3375 Integer: 0.9693 Total: 253.7178 482.3068 ************************ 2018-05-25 07:35:01 ************************* Executing mrcc... ********************************************************************** CCSD analytic gradient calculation OpenMP parallel version is running. Number of CPUs: 2 Allocation of 481.3 Mbytes of memory... Number of spinorbitals: 170 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-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 200 Number of 2-fold excitations: 36726 Total number of determinants: 36927 Calculation of coupling coefficients... Initial cluster amplitudes are read from unit 16. Length of intermediate file (Mbytes): 181.2 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -40.213382961651 Length of property integral file (Mbytes): 447.0 Property value for ref. det., X-DIP: -0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000000031 Sorting integrals... Property value for ref. det., Z-DIP: 0.000000000040 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.11494013 CPU time [min]: 0.391 Wall time [min]: 0.355 Iteration 1 CC energy: -40.41680718 Energy decrease: 0.15447250 ====================================================================== Norm of residual vector: 0.16888320 CPU time [min]: 0.556 Wall time [min]: 0.468 Iteration 2 CC energy: -40.42833682 Energy decrease: 0.01152963 ====================================================================== Norm of residual vector: 0.03736148 CPU time [min]: 0.721 Wall time [min]: 0.603 Iteration 3 CC energy: -40.43145004 Energy decrease: 0.00311322 ====================================================================== Norm of residual vector: 0.00901966 CPU time [min]: 0.882 Wall time [min]: 0.711 Iteration 4 CC energy: -40.43175060 Energy decrease: 0.00030056 ====================================================================== Norm of residual vector: 0.00195616 CPU time [min]: 1.043 Wall time [min]: 0.819 Iteration 5 CC energy: -40.43181045 Energy decrease: 0.00005985 ====================================================================== Norm of residual vector: 0.00043544 CPU time [min]: 1.208 Wall time [min]: 0.927 Iteration 6 CC energy: -40.43182234 Energy decrease: 0.00001188 ====================================================================== Norm of residual vector: 0.00010227 CPU time [min]: 1.371 Wall time [min]: 1.036 Iteration 7 CC energy: -40.43182171 Energy decrease: 0.00000062 ====================================================================== Norm of residual vector: 0.00002152 CPU time [min]: 1.535 Wall time [min]: 1.146 Iteration 8 CC energy: -40.43182189 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00000455 CPU time [min]: 1.700 Wall time [min]: 1.254 Iteration 9 CC energy: -40.43182185 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00000099 CPU time [min]: 1.864 Wall time [min]: 1.362 Iteration 10 CC energy: -40.43182183 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000023 CPU time [min]: 2.030 Wall time [min]: 1.471 Iteration 11 CC energy: -40.43182183 Energy decrease: 1.4505E-10 ====================================================================== Norm of residual vector: 0.00000005 CPU time [min]: 2.194 Wall time [min]: 1.579 Iteration 12 CC energy: -40.43182183 Energy decrease: 6.6736E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 2.360 Wall time [min]: 1.688 Iteration 13 CC energy: -40.43182183 Energy decrease: 2.8717E-10 ====================================================================== Norm of residual vector: 2.4681E-09 CPU time [min]: 2.524 Wall time [min]: 1.832 Iteration 14 CC energy: -40.43182183 Energy decrease: 9.5781E-12 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -40.431821831395 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 1.10577345 CPU time [min]: 2.717 Wall time [min]: 1.942 Iteration 1 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.22233251 CPU time [min]: 2.901 Wall time [min]: 2.051 Iteration 2 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03561409 CPU time [min]: 3.084 Wall time [min]: 2.160 Iteration 3 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00677689 CPU time [min]: 3.271 Wall time [min]: 2.280 Iteration 4 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00148459 CPU time [min]: 3.463 Wall time [min]: 2.400 Iteration 5 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00033924 CPU time [min]: 3.650 Wall time [min]: 2.510 Iteration 6 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00007781 CPU time [min]: 3.840 Wall time [min]: 2.619 Iteration 7 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001770 CPU time [min]: 4.029 Wall time [min]: 2.729 Iteration 8 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000389 CPU time [min]: 4.226 Wall time [min]: 2.842 Iteration 9 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000077 CPU time [min]: 4.412 Wall time [min]: 2.952 Iteration 10 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000016 CPU time [min]: 4.596 Wall time [min]: 3.061 Iteration 11 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 4.781 Wall time [min]: 3.171 Iteration 12 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 4.964 Wall time [min]: 3.280 Iteration 13 CI energy: -40.43182183 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 13 steps. Final results: Total CCSD energy [au]: -40.431821831395 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]: -40.431821831410 ************************ 2018-05-25 07:40:30 ************************* Executing prop... Allocation of 7500.0 Mbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Virial theorem (-V/T): 2.00127126 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]: 0.00000001 -0.00000000 -0.00000000 -0.00000000 0.00000001 0.00000000 -0.00000000 0.00000000 -0.00000003 Quadrupole moment [Debye*Ang]: 0.00000002 -0.00000000 -0.00000000 -0.00000000 0.00000002 0.00000000 -0.00000000 0.00000000 -0.00000004 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= -0.00000000 -0.00000000 xxz= 2.43533937 1.73338056 xyy= -0.00000000 -0.00000000 xyz= 0.00000000 0.00000000 xzz= -0.00000000 -0.00000000 yyy= 0.00000000 0.00000000 yyz= -2.43533937 -1.73338056 yzz= -0.00000000 -0.00000000 zzz= 0.00000000 0.00000000 Calculation of CC first-order properties... Virial theorem (-V/T): 2.00057810 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]: 0.00000001 -0.00000000 0.00000000 -0.00000000 0.00000001 0.00000000 0.00000000 0.00000000 -0.00000003 Quadrupole moment [Debye*Ang]: 0.00000002 -0.00000000 0.00000000 -0.00000000 0.00000002 0.00000000 0.00000000 0.00000000 -0.00000003 Octapole moment [au] [Debye*Ang^2]: xxx= -0.00000000 -0.00000000 xxy= 0.00000000 0.00000000 xxz= 2.48715128 1.77025827 xyy= -0.00000000 -0.00000000 xyz= -0.00000000 -0.00000000 xzz= 0.00000000 0.00000000 yyy= -0.00000000 -0.00000000 yyz= -2.48715128 -1.77025827 yzz= 0.00000000 0.00000000 zzz= 0.00000000 0.00000000 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integrals... CPU time [min]: 2.720 Wall time [min]: 2.620 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.097 Wall time [min]: 2.986 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integrals... CPU time [min]: 3.101 Wall time [min]: 2.990 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.279 Wall time [min]: 3.157 Calculation of Cartesian gradient for atom 4 Calculation of one-electron integrals... CPU time [min]: 3.283 Wall time [min]: 3.170 Calculation of two-electron integrals... 1% done. 15% done. 26% done. 37% done. 49% done. 79% done. 100% done. CPU time [min]: 3.460 Wall time [min]: 3.338 Center Electric field [au] x y z 1 C 0.0000000000 -0.0000000002 -0.0000000000 2 H 0.0063326389 -0.0000000000 0.0044778527 3 H -0.0063326389 0.0000000000 0.0044778527 4 H 0.0000000000 0.0063326389 -0.0044778527 5 H -0.0000000000 -0.0063326389 -0.0044778527 Core Hamiltonian gradient [au]: 1 C -0.0000000000 0.0000000419 -0.0000000019 2 H 2.9928054103 0.0000000032 2.1162329770 3 H -2.9928054103 -0.0000000032 2.1162329770 4 H 0.0000000067 2.9928053863 -2.1162329921 5 H -0.0000000067 -2.9928053863 -2.1162329921 Two-electron integral gradient [au]: 1 C 0.0000000000 -0.0000000290 0.0000000014 2 H -1.5270480100 -0.0000000030 -1.0797859879 3 H 1.5270480100 0.0000000030 -1.0797859879 4 H -0.0000000058 -1.5270479925 1.0797860036 5 H 0.0000000058 1.5270479925 1.0797860036 Reorthonormalization gradient [au]: 1 C -0.0000000000 0.0000000135 -0.0000000001 2 H 0.1286884031 0.0000000002 0.0909964410 3 H -0.1286884031 -0.0000000002 0.0909964410 4 H 0.0000000010 0.1286883961 -0.0909964408 5 H -0.0000000010 -0.1286883961 -0.0909964408 Nuclear repulsion gradient [au]: 1 C 0.0000000000 0.0000000001 0.0000000004 2 H -1.3370710394 -0.0000000000 -0.9454519929 3 H 1.3370710394 0.0000000000 -0.9454519929 4 H 0.0000000000 -1.3370710395 0.9454519926 5 H -0.0000000000 1.3370710395 0.9454519926 Molecular gradient [au]: 1 C 0.0000000000 -0.0000000004 -0.0000000000 2 H -0.0000020421 0.0000000000 -0.0000014448 3 H 0.0000020421 -0.0000000000 -0.0000014448 4 H -0.0000000001 -0.0000020419 0.0000014450 5 H 0.0000000001 0.0000020419 0.0000014450 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ GEOMETRY OPTIMIZATION STEP 2 energy -40.431821831410 rms force 0.000005002975 max force 0.000002501578 rms step 0.002278120275 max step 0.001139060158 energy change 0.000000908745 All quantities are in atomic units @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Initial function value: -40.43180905 Optimal function value: -40.43182183 Energy tolerance: 0.100D-05 Gradient tolerance: 0.100D-03 Step tolerance: 0.100D-03 Number of iterations: 2 Number of function evaluations: 3 Number of gradient evaluations: 3 Geometry Optimization has ended successfully %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ************************ 2018-05-25 07:43:51 ************************* Normal termination of mrcc. **********************************************************************